Version 3 of relax

relax 3.3 series

relax 3.3.0

Description

This is a major feature release which includes a huge number of changes, as can be seen below. The most important change is an incredible speed up of all relaxation dispersion models. See the table below for a comparison to the previous relax 3.2.3 release. The maximum possible advantage of linear algebra operations are used to eliminate all of the slow Python looping and to obtain the ultimate algorithms for speed. As this is using NumPy, conversion to C or FORTRAN will not result in any significant speed advantage. With these huge speed ups, relax should now be one of the fastest software packages for analysing relaxation dispersion phenomena.

Other important features include the implementation of a zooming grid search algorithm for use in all analysis types, expanded plotting capabilities for R_1ρ values in the relaxation dispersion analysis, the ability to optimise the R₁ parameter in all off-resonance dispersion models, proper minimisation statistics resetting by the minimisation user functions, and a large expansion of the periodic table information for all elements in the relax library for correctly estimating molecular masses. Additional features are that there is better tab completion support in the prompt UI for Mac OS X, the addition of the time user function for printing the current date and time, the value.copy user function accepting a force argument for overwriting values, model nesting in the dispersion auto-analysis has been extended, the spin-lock offset is now shown in the dispersion analysis in the GUI, the relax_disp.r2eff_estimate user function has been added for fast R_2eff and I₀ parameter value and error estimation, and gradient and Hessian functions have been added to the exponential curve-fitting C module allowing for more advanced optimisation in the relaxation curve-fitting and dispersion analyses.

Note that this new 3.3 relax series breaks compatibility with old relax scripts. The important change, which is the main reason for starting the relax 3.3.x line, is the renaming of the calc, grid_search and minimise user functions to minimise.calculate, minimise.grid_search and minimise.execute respectively. Please update your scripts appropriately. A new relax feature is that old user function calls are detected in the prompt and script UIs and a RelaxError raised explaining what to rename the user function to.

Important bugfixes in this release include that relax can run on MS Windows systems again, numerous Python 3 fixes, the ability to load Bruker DC files when the file format has corrupted whitespace, the GUI "close all analyses" feature works and no longer raises an error, structure.create_diff_tensor_pdb user function now works when no structural data is present, the geometric prolate diffusion 3D PDB representation in a model-free analysis now aligns with the axis in the PDB as it was previously rotated by 90 degrees, and the Monte Carlo simulations in the relaxation dispersion analysis for exponential curve-fitting for R_2eff/R_1ρ parameter errors is now correct and no longer underestimating the errors by half. For more details about the new features and the bug fixes, please see below. For fully formatted and easy to navigate release notes, please see http://wiki.nmr-relax.com/Relax_3.3.0.

To demonstrate the huge speeds ups in the relaxation dispersion analysis, the following table compares the speed of dispersion models in relax 3.2.3 compared to the new 3.3.0 version:

**100 single spins analysis (times in seconds):**
Dispersion model	relax 3.2.3 timings	relax 3.3.0 timings	Speed change
No Rex	0.824±0.017	0.269±0.016	3.068x faster.
LM63	1.616±0.017	0.749±0.008	2.157x faster.
LM63 3-site	3.218±0.039	0.996±0.013	3.230x faster.
CR72	2.639±0.042	1.536±0.019	1.718x faster.
CR72 full	2.808±0.027	1.689±0.075	1.663x faster.
IT99	1.838±0.032	0.868±0.011	2.118x faster.
TSMFK01	1.643±0.033	0.718±0.011	2.289x faster.
B14	5.841±0.050	3.747±0.044	1.559x faster.
B14 full	5.942±0.053	3.841±0.044	1.547x faster.
NS CPMG 2-site expanded	8.309±0.066	4.070±0.073	2.041x faster.
NS CPMG 2-site 3D	245.180±2.162	45.410±0.399	5.399x faster.
NS CPMG 2-site 3D full	237.217±2.582	45.177±0.415	5.251x faster.
NS CPMG 2-site star	183.423±1.966	36.542±0.451	5.020x faster.
NS CPMG 2-site star full	183.622±1.326	36.788±0.343	4.991x faster.
MMQ CR72	5.920±0.105	4.078±0.105	1.452x faster.
NS MMQ 2-site	363.659±2.610	82.588±1.197	4.403x faster.
NS MMQ 3-site linear	386.798±4.480	92.060±0.754	4.202x faster.
NS MMQ 3-site	391.195±3.442	93.025±0.829	4.205x faster.
M61	1.576±0.022	0.862±0.009	1.828x faster.
DPL94	22.794±0.517	1.101±0.008	20.705x faster.
TP02	19.892±0.363	1.232±0.007	16.152x faster.
TAP03	31.701±0.378	1.936±0.017	16.377x faster.
MP05	24.918±0.572	1.428±0.015	17.454x faster.
NS R1rho 2-site	244.604±2.493	35.125±0.202	6.964x faster.
NS R1rho 3-site linear	287.181±2.939	68.245±0.536	4.208x faster.
NS R1rho 3-site	290.486±3.614	70.449±0.686	4.123x faster.

**Cluster of 100 spins analysis (times in seconds):**
Dispersion model	relax 3.2.3 timings	relax 3.3.0 timings	Speed change
No Rex	0.818±0.016	0.008±0.001	97.333x faster.
LM63	1.593±0.018	0.037±0.000	43.401x faster.
LM63 3-site	3.134±0.039	0.067±0.001	47.128x faster.
CR72	2.610±0.047	0.115±0.001	22.732x faster.
CR72 full	2.679±0.034	0.122±0.005	22.017x faster.
IT99	1.807±0.025	0.063±0.001	28.687x faster.
TSMFK01	1.636±0.036	0.039±0.001	42.170x faster.
B14	5.799±0.054	0.488±0.010	11.879x faster.
B14 full	5.803±0.043	0.484±0.006	11.990x faster.
NS CPMG 2-site expanded	8.326±0.081	0.685±0.012	12.160x faster.
NS CPMG 2-site 3D	244.869±2.382	41.217±0.467	5.941x faster.
NS CPMG 2-site 3D full	236.760±2.575	41.001±0.466	5.775x faster.
NS CPMG 2-site star	183.786±2.089	30.896±0.417	5.948x faster.
NS CPMG 2-site star full	183.243±1.615	30.898±0.343	5.931x faster.
MMQ CR72	5.978±0.094	0.847±0.007	7.061x faster.
NS MMQ 2-site	363.138±3.041	75.906±0.845	4.784x faster.
NS MMQ 3-site linear	384.978±5.402	83.703±0.773	4.599x faster.
NS MMQ 3-site	388.557±3.261	84.702±0.762	4.587x faster.
M61	1.555±0.021	0.034±0.001	45.335x faster.
DPL94	22.837±0.494	0.140±0.002	163.004x faster.
TP02	19.958±0.407	0.167±0.002	119.222x faster.
TAP03	31.698±0.424	0.287±0.003	110.484x faster.
MP05	25.009±0.683	0.187±0.007	133.953x faster.
NS R1rho 2-site	242.096±1.483	32.043±0.157	7.555x faster.
NS R1rho 3-site linear	280.778±2.589	62.866±0.616	4.466x faster.
NS R1rho 3-site	282.192±5.195	63.174±0.816	4.467x faster.

For CPMG statistics: 3 fields, each with 20 CPMG points. Total number of dispersion points per spin is 60.

For R_1ρ experiments: 3 fields, each with 10 spin lock offsets, and each offset has been measured at 5 different spin lock fields. Per field there is 50 dispersion points. Total number of dispersion points per spin is 150.

Download

The new relax versions can be downloaded from http://www.nmr-relax.com/download.html. If binary distributions are not yet available for your platform and you manage to compile the binary modules, please consider contributing these to the relax project (described in section 3.6 of the relax manual, http://www.nmr-relax.com/manual/relax_distribution_archives.html).

CHANGES file

Version 3.3.0
(3 September 2014, from /trunk)
https://sourceforge.net/p/nmr-relax/code/ci/3.3.0/tree/

Features

Huge speed ups for all of the relaxation dispersion models ranging from 1.452x to 163.004x times faster. The speed ups for the clustered spin analysis are far greater than for the single spin analysis.
Implementation of a zooming grid search algorithm for optimisation in all analyses. This includes the addition of the minimise.grid_zoom user function to set the zoom level. The grid width will be divided by 2^zoom_level and centred at the current parameter values. If the new grid is outside of the bounds of the original grid, the entire grid will be translated so that it lies entirely within the original.
Increased the amount of user feedback for the minimise.grid_search user function. Now a comment for each parameter is included in the printed grid search setup table. This includes if the lower or upper bounds, or both, have been supplied and if a preset value has been used instead.
Expanded support for R_1ρ 2D graph plotting in the relax_disp.plot_disp_curves user function as the X-axis can now be the ν₁ value, the effective field ω_eff, or the rotating frame title angle θ. And the plots are interpolation over the spin-lock offset.
Ability to optimise the R₁ relaxation rate parameter in the off-resonance relaxation dispersion models.
Creation of the relax_disp.r1_fit user function for activating and deactivating R₁ fitting in the dispersion analysis.
Better tab completion support in the prompt UI for Mac OS X users. For some Python versions, the Mac supplied libedit library is used rather than GNU readline. But this library uses a completely different language and hence tab completion was non-functional on these systems. The library difference is now detected and the correct language sent into libedit to activate tab completion.
Created the time user function. This is just a shortcut for printing out the output of the time.asctime() function.
The value.copy user function now accepts the force flag to allow destination values to be overwritten.
Expanded model nesting capabilities in the relaxation dispersion auto-analysis to speed up the protocol.
The spin-lock offset is now included in the spectra list GUI element for the relaxation dispersion analysis.
Creation of the relax_disp.r2eff_estimate user function for the fast estimation of R_2eff/R_1ρ values and errors when full exponential curves have been collected. This experimental feature uses linearisation to estimate the R_2eff and I₀ parameters and the covariance matrix to estimate parameter errors.
Gradients and Hessians are implemented for the exponential curve-fitting, hence all optimisation algorithms and constraint algorithms are now available for this analysis type. Using Newton optimisation instead of Nelder-Mead Simplex can save over an order of magnitude in computation time. This is also available in the relaxation dispersion analysis.
The minimisation statistics are now being reset for all analysis types. The minimise.calculate, minimise.grid_search, and minimise.execute user functions now all reset the minimisation statistics for either the model or the Monte Carlo simulations prior to performing any optimisation. This is required for both parallelised grid searches and repetitive optimisation schemes to allow the result to overwrite an old result in all situations, as sometimes the original chi-squared value is lower and the new result hence is rejected.
Large expansion of the periodic table information in the relax library to include all elements, the IUPAC 2011 standard atomic weights for all elements, mass numbers and atomic masses for all stable isotopes, and gyromagnetic ratios.
Significant improvements to the structure centre of mass calculations by using the new periodic table information - all elements are now supported and exact masses are now used.
Added a button to the spectra list GUI element for the spectrum.error_analysis user function. This is placed after the 'Add' and 'Delete' buttons and is used in the NOE, R₁ and R₂ curve-fitting and relaxation dispersion analyses.
RelaxErrors are now raised in the prompt or script UI if an old user function is called, printing out the names of the old and new user functions. This is for help in upgrading old scripts and is currently for the calc(), grid_search(), and minimise() user function calls.

Changes

Improved model handling for the internal structural object. The set_model() method has been added to allow either a model number to be set to the first unnumbered model (in preparation for adding new models) or to allow models to be renumbered. The logic of the add_model() has also been changed. Rather than looping over all atoms of the first model and copying them, which does not work due to the model validity checks, the entire MolList (molecule list) data structure is copied using copy.deepcopy() to make a perfect copy of the structural data. The ModelList.add_item() method has also been modified to return the newly added or numbered model. This is used by the add_model() structural object method to obtain the model object.
Updated the Mac OS X framework setting up instruction document. New sections have been added for the nose and matplotlib Python packages, as nose is needed for the numpy and scipy testing frameworks and matplotlib might be a useful optional dependency in the future. The mpy4py section has been updated to avoid the non-framework fink version of mpicc which cannot produce universal binaries. A few other parts also have small edits.
Removed the Freecode section from the release checklist as Freecode has been permanently shut down. The old relax links are still there (http://freecode.com/projects/nmr-relax), but Freecode is dead (http://freecode.com/about).
Fix for the internal structural object MolContainer.last_residue() method. This can now operate when no structural information is present, returning 0 instead of resulting in an IndexError.
Updated the script for finding unused imports in the relax source code. Now the file name is only printed for Python files which have unused imports.
Completely removed all mentions of Freecode from the release document. The old relax links are still there, but Freecode is dead.
Updated the minfx version in the release checklist document to 1.0.8. This version has not been released yet, but it will include important fixes and additions for constrained parallelised grid searches.
Fix for a broken link in the development chapter of the relax manual.
Fixes for dead hyperlinks in the relaxation dispersion chapter of the relax manual. The B14 model links to http://www.nmr-relax.com/api/3.2/lib.dispersion.b14-module.html were broken as the B in B14 was capitalised.
Sent in the verbosity argument value to the minfx.grid.grid_split() function. The minfx function in the next release (1.0.8) will now be more verbose, so this will help with user feedback when running the model-free analysis on a cluster or multi-core system using MPI.
The time user function now uses the chronometer Oxygen icon in the GUI.
Removed the line wrapping in the epydoc parameter section of the optimisation function docstrings. This is for the pipe_control.minimise module.
More docstring line wrapping removal from pipe_control.minimise.
Bug fix for the parameter units descriptions. This only affects a few rare parameters. The specific analysis API parameter object units() method was incorrectly checking if the units value is a function - it was checking the parameter conversion factor instead.
Modified the align_tensor.init user function so that the parameters are now optional. This allows alignment tensors to be initialised without specifying the parameter values for that tensor.
Modified profiling script to have different number of NCYC points per frequency. This is to complicate the data, so any erroneous reshaping of data is discovered. It is expected, that experiments can have different number of NCYC points per spectrometer frequency. Task #7807: Speed-up of dispersion models for clustered analysis.
Initial try to alter the target function calc_CR72_chi2. This is the first test to restructure the arrays, to allow for higher dimensional computation. All numpy arrays have to have same shape to allow to multiply together. The dimensions should be [ei][si][mi][oi][di]. [Experiment][spins][spec. frq][offset][disp points]. This is complicated with number of disp point can change per spectrometer frequency. Task #7807: Speed-up of dispersion models for clustered analysis. This implementation brings a high overhead. The first test shows no winning of time. The creation of arrays takes all the time.
Temporary changed the lib/dispersion/cr72.py function to unsafe state. This change turns-off all the safety measures, since they have to be re-implemented for higher dimensional structures.
Altered profiling script to report cumulative timings and save to temporary files. Task #7807: Speed-up of dispersion models for clustered analysis. This indeed shows that the efficiency has gone down.
Added print out of χ² to profile script. Task #7807: Speed-up of dispersion models for clustered analysis.
Moved the creation of special numpy structures outside target function. Task #7807: Speed-up of dispersion models for clustered analysis.
Modified profiling script to calculate correct values when setting up R_2eff values. This is to test, that the return of χ² gets zero. Task #7807: Speed-up of dispersion models for clustered analysis.
Removing looping over exp and offset indices in calc_chi2. They are always 0 anyway. This brings a little speed. Task #7807: Speed-up of dispersion models for clustered analysis.
In profiling script, moved up the calculation of values one level. This is to better see the output of the profiling iterations for CR72.py. Task #7807: Speed-up of dispersion models for clustered analysis.
Fix for calculation of the Larmor frequency per spin in profiling script. The frq loop should also be up-shifted. It was now extracted as 0.0. Task #7807: Speed-up of dispersion models for clustered analysis.
Re-inserted safety checks in lib/dispersion/CR72.py file. This is re-inserted for the rank_1 cases. This makes the unit-tests pass again. Task #7807: Speed-up of dispersion models for clustered analysis.
Important fix for extracting the correct shape to create new arrays. If using just one field, or having the same number of dispersion points, the shape would extend to the dispersion number. It would report [ei][si][mi][oi][di] when calling ndarray.shape. Shape always has to be reported as: [ei][si][mi][oi]. Task #7807: Speed-up of dispersion models for clustered analysis.
Made it easier to switch between single and cluster reporting in profiling script. Task #7807: Speed-up of dispersion models for clustered analysis.
Important fix for the creation of the multi dimensional p_A numpy array. It should be created as numpy.zeros([ei][si][mi][oi]) instead of numpy.ones([ei][si][mi][oi]). This allows for rapid testing of all dimensions with np.allclose(pA, numpy.ones(dw.shape)). p_A can have missing filled out values, when the number of dispersion points are different per spectrometer frequency. Task #7807: Speed-up of dispersion models for clustered analysis.
Added unit tests demonstrating edge cases 'no Rex' failures of the model CR72 full, for a clustered multi dimensional calculation. This is implemented for one field. This is to implement catching of math domain errors, before they occur. These tests cover all parameter value combinations which result in no exchange: Task #7807: Speed-up of dispersion models for clustered analysis.
Re-implemented safety checks in lib/dispersion/cr72.py. This is now implemented for both rank-1 float array and of higher dimensions. This makes the unit tests pass for multi dimensional computing. Task #7807: Speed-up of dispersion models for clustered analysis.
Added unit tests demonstrating edge cases 'no Rex' failures of the model CR72 full, for a clustered multi dimensional calculation. This is implemented for three fields. This is to implement catching of math domain errors, before they occur. These tests cover all parameter value combinations which result in no exchange: Task #7807: Speed-up of dispersion models for clustered analysis.
Changed that special numpy structure is also created for CR72. This makes most system tests pass. Task #7807: Speed-up of dispersion models for clustered analysis.
Critical fix for the slicing of values in target function. This makes system test: Relax_disp.test_sod1wt_t25_to_cr72 pass. Task #7807: Speed-up of dispersion models for clustered analysis.
Added self.has_missing keyword in initialization of the Dispersion class. This is to test once, per spin or cluster. This saves a looping over the dispersion points, when collection the data. Task #7807: Speed-up of dispersion models for clustered analysis.
Created multi dimensional error and value numpy arrays. This is to calculate the χ² sum much faster. Reordered the loop over missing data points, so it is only initiated if missing points is detected. Task #7807: Speed-up of dispersion models for clustered analysis.
Switch the looping from spin->frq to frq->spin. Since the number of dispersion points are the same for all spins, this allows to move the calculation of p_A and k_ex array one level up. This saves a lot of computation. Task #7807: Speed-up of dispersion models for clustered analysis.
Changed all the creation of special numpy arrays to be of float64 type. Task #7807: Speed-up of dispersion models for clustered analysis.
Moved the data filling of special numpy array errors and values, to initialization of Dispersion class. These values does not change, and can safely be stored outside. Task #7807: Speed-up of dispersion models for clustered analysis.
Just a tiny little more speed, by removing temporary storage of χ² calculation. Task #7807: Speed-up of dispersion models for clustered analysis.
Made copies of numpy arrays instead of creating from new. Task #7807: Speed-up of dispersion models for clustered analysis.
Added a self.frqs_a as a multidimensional numpy array. Task #7807: Speed-up of dispersion models for clustered analysis.
Small fix for the indices to the errors and values numpy array. Task #7807: Speed-up of dispersion models for clustered analysis.
Lowered the number of iterations to the profiling scripts. This is to use the profiling script as bug finder. Task #7807: Speed-up of dispersion models for clustered analysis.
Moved the calculation of dw_frq out of spin and spectrometer loop. This is done by having a special 1/0 spin numpy array, which turns on or off the values in the numpy array multiplication. The multiplication needs to first axis expand Δω, and then tile the arrays according to the numpy structure. Task #7807: Speed-up of dispersion models for clustered analysis.
Moved the calculation of p_A and k_ex out off all loops. This was done by having two special 1/0 spin structure arrays. Task #7807: Speed-up of dispersion models for clustered analysis.
Removed dw_frq_a numpy array, as it was not necessary. Task #7807: Speed-up of dispersion models for clustered analysis.
Removed all looping over spin and spectrometer frequency. This is the last loop! Wuhu. Task #7807: Speed-up of dispersion models for clustered analysis.
Reordered arrays for beauty of code. Task #7807: Speed-up of dispersion models for clustered analysis.
Made the back_calc array be initiated as copy of the values array. Task #7807: Speed-up of dispersion models for clustered analysis.
Small edit to profiling script, to help bug finding. Task #7807: Speed-up of dispersion models for clustered analysis.
Fixed that arrays are correctly initiated with one or zero values. Task #7807: Speed-up of dispersion models for clustered analysis.
Very important fix, for only replacing part of data array which have Nan values. Before, all values were replaced, which was wrong. Task #7807: Speed-up of dispersion models for clustered analysis.
Needed to increase the relative tolerance when testing if p_A array is 1. Now system test Relax_disp.test_hansen_cpmg_data_missing_auto_analysis passes. Also added some comments lines, to prepare for mask replace of values. For example if only some of etapos values should be replaced. Task #7807: Speed-up of dispersion models for clustered analysis.
Restored profiling script to normal. Task #7807: Speed-up of dispersion models for clustered analysis.
Made the logic and comments much clearer about how to reshape, expand axis, and tile numpy arrays. Task #7807: Speed-up of dispersion models for clustered analysis.
Implemented a masked array search for where "missing" array is equal 1. This makes it possible to replace all values with this mask, from the value array. This eliminates the last loops over the missing values. It took over 4 hours to figure out, that the mask should be called with mask.mask, to return the same fulls structure, Task #7807: Speed-up of dispersion models for clustered analysis.
Yet another small improvement for the profiling script. Task #7807: Speed-up of dispersion models for clustered analysis.
Removed the multi dimensional structure of p_A. p_A is not multi-dimensional, and can just be multiplied with numpy arrays. Task #7807: Speed-up of dispersion models for clustered analysis.
Fix for testing of p_A in lib function, when p_A is just float. Task #7807: Speed-up of dispersion models for clustered analysis.
Modified unit tests, so p_A is sent to target function as float instead of array. Task #7807: Speed-up of dispersion models for clustered analysis.
Removed the multi dimensional structure of k_ex. k_ex is not multi-dimensional, and can just be multiplied with numpy arrays. Task #7807: Speed-up of dispersion models for clustered analysis.
Fix for testing of k_ex in lib function, when k_ex is just float. Task #7807: Speed-up of dispersion models for clustered analysis.
Modified unit tests, so k_ex is sent to target function as float instead of array. Task #7807: Speed-up of dispersion models for clustered analysis.
Important fix for replacing values if eta_pos > 700 is violated. This fixes system test: Relax_disp.test_sod1wt_t25_to_cr72, which failed after making k_ex to a numpy float. The trick is to make a numpy mask which stores the position where to replace the values. Then replace the values just before last return. This makes sure, that not all values are changed. Task #7807: Speed-up of dispersion models for clustered analysis.
Increased the k_ex speed to 1e⁷ in clustered unit tests cases. This is to demonstrate where there will be no excange. Task #7807: Speed-up of dispersion models for clustered analysis.
Added a multi-dimensional numpy array χ² value calculation function. Task #7807: Speed-up of dispersion models for clustered analysis.
Called the newly created χ² function to calculate for multi dimensional numpy arrays. Task #7807: Speed-up of dispersion models for clustered analysis.
Renamed chi2_ND to chi2_rankN. This is a better name for representing multiple axis calculation. Task #7807: Speed-up of dispersion models for clustered analysis.
Made special ei, si, mi, and oi numpy structure array. This is for rapid speed-up of numpy array creation in target function. Task #7807: Speed-up of dispersion models for clustered analysis.
Replaced self.spins_a with self.disp_struct. Task #7807: Speed-up of dispersion models for clustered analysis.
Made initialisation structures for Δω. Task #7807: Speed-up of dispersion models for clustered analysis.
Initial try to reshape Δω faster. Task #7807: Speed-up of dispersion models for clustered analysis.
Switched to use self.ei, self.si, self.mi, self.oi, self.di. This is for better reading of code. Task #7807: Speed-up of dispersion models for clustered analysis.
Comment out the sys.exit(), which would make the code fail for wrong calculation of Δω. Task #7807: Speed-up of dispersion models for clustered analysis.
Copied profiling script for CPMG model CR72 to R_1ρ DPL94 model. The framework of the script will be the same, but the data a little different. Task #7807: Speed-up of dispersion models for clustered analysis.
Started converting profiling script to DPL94. Task #7807: Speed-up of dispersion models for clustered analysis.
Replaced self.(ei,si,mi,oi,di) with self.(NE,NS,NM,NO,ND). These numbers represents the maximum number of dimensions, instead of index. Task #7807: Speed-up of dispersion models for clustered analysis.
Added the ei index, when creating the first dw_mask. Task #7807: Speed-up of dispersion models for clustered analysis.
Reordered how the structures Δω init structures are created. Task #7807: Speed-up of dispersion models for clustered analysis.
Clearing the dw_struct before calculation. Task #7807: Speed-up of dispersion models for clustered analysis.
Started using the new way of constructing Δω. This is for running system tests. Note, somewhere in the Δω array, the frequencies will be different between the two implementations. But apparently, this does not matter. Task #7807: Speed-up of dispersion models for clustered analysis.
Inserted temporary method to switch for profiling. Task #7807: Speed-up of dispersion models for clustered analysis.
First try to speed-up the old Δω structure calculation. Task #7807: Speed-up of dispersion models for clustered analysis.
Simplified calculation. Task #7807: Speed-up of dispersion models for clustered analysis.
Yet another try to implement a fast Δω structure method. Task #7807: Speed-up of dispersion models for clustered analysis.
Implemented the fastest way to calculate the Δω structure. This uses the numpy ufunc multiply.outer function to create the outer array, and then multiply with the frqs_structure. Task #7807: Speed-up of dispersion models for clustered analysis.
Renamed Δω temporary structure to generic structure. Task #7807: Speed-up of dispersion models for clustered analysis.
Restructured the calculation of R_2A⁰ and R_2B⁰ to the most efficient way. Task #7807: Speed-up of dispersion models for clustered analysis.
Made the lib/dispersion/CR72.py to a numpy multi dimensional numpy array calculation. Task #7807: Speed-up of dispersion models for clustered analysis.
Changed the catching when Δω is zero, to use masked array. Implemented backwards compatibility with unit tests. Task #7807: Speed-up of dispersion models for clustered analysis.
Bugfix for testing if k_ex is zero. It was tested if k_ex was equal 1.0. Task #7807: Speed-up of dispersion models for clustered analysis.
Implemented masked replacement if fact is less that 1.0. Task #7807: Speed-up of dispersion models for clustered analysis.
Replaced isnan mask with function that catches all invalid values.
Removed the masked replacement if fact is less than 1.0. This is very strange, but otherwise system test: Relax_disp.test_hansen_cpmg_data_missing_auto_analysis would fail. Task #7807: Speed-up of dispersion models for clustered analysis.
Removed the slow allclose() function to test if R_2A⁰ and R_2B⁰ is equal. It is MUCH faster to just subtract and check sum is not 0.0. Task #7807: Speed-up of dispersion models for clustered analysis.
Replaced the temporary variable R_2eff with back_calc, and used numpy subtract to speed up. Task #7807: Speed-up of dispersion models for clustered analysis.
Made the lib function into a pure numpy array calculation. This requires, that R_2A⁰, R_2B⁰ and Δω has same dimension as the dispersion points. Task #7807: Speed-up of dispersion models for clustered analysis.
Changes too unit tests, so data is sent to target function in numpy array format. Task #7807: Speed-up of dispersion models for clustered analysis.
Removed the creation of an unnecessary structure by using numpy multiply. Task #7807: Speed-up of dispersion models for clustered analysis.
Moved the mask which finds where to replace values into the __init__ function. Task #7807: Speed-up of dispersion models for clustered analysis.
Copied profiling script for CR72 to B14 model. Task #7807: Speed-up of dispersion models for clustered analysis.
Modified profiling script for the B14 model. Task #7807: Speed-up of dispersion models for clustered analysis.
Modified model B14 lib file to faster numpy multidimensional mode. The implementations comes almost directly from the CR72 model file. Task #7807: Speed-up of dispersion models for clustered analysis.
Reverted the use of the mask "mask_set_blank". It did not work, and many system tests started failing. Task #7807: Speed-up of dispersion models for clustered analysis.
Changed the target function to handle the B14 model for faster numpy computation. Task #7807: Speed-up of dispersion models for clustered analysis.
Changed unit test for B14 to match numpy input requirement. Task #7807: Speed-up of dispersion models for clustered analysis.
Added additional tests in B14, when math errors can occur. This is very easy with a conditional masked search in arrays. Task #7807: Speed-up of dispersion models for clustered analysis.
Comment fix for finding when E0 is above 700 in lib function of B14. Task #7807: Speed-up of dispersion models for clustered analysis.
Removed use of "asarray", since the variables are already arrays. Task #7807: Speed-up of dispersion models for clustered analysis.
Changed target function for model CR72. To CR72 is now also the input of the parameters of R_2A⁰, R_2B⁰ and Δω. Δω is tested for zero, to return flat lines. It is faster to search in the smaller numpy array, than the 5 dimensional Δω array. This is for speed-up. R_2A⁰ and R_2B⁰ is also subtracted, to see if the full model should be used. In the same way, it is faster to subtract the smaller array. These small tricks are expected to give 5-10 pct. speeed-up. Task #7807: Speed-up of dispersion models for clustered analysis.
Made the lib function of CR72 accept the R_2A⁰, R_2B⁰ and Δω of the original array. This is for speed-up. Task #7807: Speed-up of dispersion models for clustered analysis.
Changed unit-tests, to send in the original R_2A⁰, R_2B⁰ and dw_orig to the testing of the lib function CR72. Task #7807: Speed-up of dispersion models for clustered analysis.
Changed profiling script to send R_2A⁰, R_2B⁰ and Δω, as original parameters to the lib function. Task #7807: Speed-up of dispersion models for clustered analysis.
Changed target function for model B14. To B14 now also send the input of the original parameters Δω. Δω is tested for zero, to return flat lines. It is faster to search in the smaller numpy array, than the 5 dimensional Δω array. This is for speed-up. These small tricks are expected to give 5-10 pct. speed-up. Task #7807: Speed-up of dispersion models for clustered analysis.
Made the lib function of B14 accept Δω of the original array. This is for speed-up. Task #7807: Speed-up of dispersion models for clustered analysis.
Changed unit-tests, to send in the original dw_orig to the testing of the lib function B14. Task #7807: Speed-up of dispersion models for clustered analysis.
Changed profiling script to send Δω as original parameters to the lib function B14. Task #7807: Speed-up of dispersion models for clustered analysis.
Copied profiling script for CR72 model to TSMFK01 model. Task #7807: Speed-up of dispersion models for clustered analysis.
Modified profiling script to be used for model TSMFK01. Task #7807: Speed-up of dispersion models for clustered analysis.
Modified target function for model TSMFK01, to send in Δω as original parameter. Task #7807: Speed-up of dispersion models for clustered analysis.
Modified lib function for model TSMFK01 to accept dw_orig as input and replaced functions to find math domain errors into maske replacements. Task #7807: Speed-up of dispersion models for clustered analysis.
Made unit tests for model TSMFK01 send in R_2A⁰ and Δω as a numpy array. Task #7807: Speed-up of dispersion models for clustered analysis.
Large increase in speed for model TSMFK01 by changing target functions to use multidimensional numpy arrays in calculation. This is done by restructuring data into multidimensional arrays of dimension [NE][NS][NM][NO][ND], which are number of spins, number of magnetic field strength, number of offsets, maximum number of dispersion point. The speed comes from using numpy ufunc operations. The new version is 2.4X as fast per spin calculation, and 54X as fast for clustered analysis.
Replacing math domain checking in model DPL94, with masked array replacement. Task #7807: Speed-up of dispersion models for clustered analysis.
First try to speed up model DPL94. This has not succeeded, since system test: Relax_disp.test_dpl94_data_to_dpl94 still fails. Task #7807: Speed-up of dispersion models for clustered analysis.
Trying to move some of the structures into its own part. Task #7807: Speed-up of dispersion models for clustered analysis.
Fix for forgetting to multiply frqs to power 2. This was found by inspecting all print out before and after implementation. New implementation of DPL94 now passes all system and unit tests. Task #7807: Speed-up of dispersion models for clustered analysis.
Moved the expansion of the R₁ structure out of the for loops. This is to speed-up the __init__ of the class of the target function. Task #7807: Speed-up of dispersion models for clustered analysis.
Moved the packing of errors and values out of for loop in the __init__ class of target function. Task #7807: Speed-up of dispersion models for clustered analysis.
Moved the multi dimensional expansion of inv_relax_times out of for loop. This can be done for all structures, which does not have missing points. Task #7807: Speed-up of dispersion models for clustered analysis.
For inv_relax_times, expanded one axis, and tiled up to NR spins, before reshaping and blowing up to full structure. Task #7807: Speed-up of dispersion models for clustered analysis.
Moved the expansion of frqs out of for loops. Task #7807: Speed-up of dispersion models for clustered analysis.
Documentation fix for description of input arrays to lib functions. Task #7807: Speed-up of dispersion models for clustered analysis.
Converted TAP03 model to use multi dimensional numpy arrays. Task #7807: Speed-up of dispersion models for clustered analysis.
Made Δω in unit tests of TAP03 be of numpy array. Task #7807: Speed-up of dispersion models for clustered analysis.
Replaced the loop structure in target function of TAP03 with numpy arrays. This makes the model faster. Task #7807: Speed-up of dispersion models for clustered analysis.
Reordered the initialization structure of the special numpy arrays. This was done in the init part of the target function of relaxation dispersion. Task #7807: Speed-up of dispersion models for clustered analysis.
Added model MODEL_TSMFK01 also get self.tau_cpmg calculated in init part. Task #7807: Speed-up of dispersion models for clustered analysis.
Methods to replace math domain errors in model TP02, has been replaced with numpy masks. Documentation is also fixed. Task #7807: Speed-up of dispersion models for clustered analysis.
Fix for sending in Δω as numpy array in unit tests of model TP02. Task #7807: Speed-up of dispersion models for clustered analysis.
Replaced target function for model TP02, to use higher dimensional numpy array structures. That makes the model much faster. Task #7807: Speed-up of dispersion models for clustered analysis.
Fix for adding model TP02 to part of init class to initialize preparation of higher dimension numpy structures. Task #7807: Speed-up of dispersion models for clustered analysis.
Made the NOREX model a faster numpy array calculation. Task #7807: Speed-up of dispersion models for clustered analysis.
Removed an unnecessary frq_struct in init of target function. frqs can just be expanded, and back_calc is cleaned afterwards with disp_struct. Task #7807: Speed-up of dispersion models for clustered analysis.
Methods to replace math domain errors in model M61, has been replaced with numpy masks. Documentation is also fixed. Task #7807: Speed-up of dispersion models for clustered analysis.
Fix for sending in r1rho_prime and phi_ex_scaled as numpy array in unit tests of model M61. Task #7807: Speed-up of dispersion models for clustered analysis.
Replaced target function for model M61, to use higher dimensional numpy array structures. That makes the model much faster. Task #7807: Speed-up of dispersion models for clustered analysis.
Methods to replace math domain errors in model M61b, has been replaced with numpy masks. Documentation is also fixed. Task #7807: Speed-up of dispersion models for clustered analysis.
Fix for sending in r1rho_prime and Δω as numpy array in unit tests of model M61b. Task #7807: Speed-up of dispersion models for clustered analysis.
Replaced target function for model M61b, to use higher dimensional numpy array structures. That makes the model much faster. Task #7807: Speed-up of dispersion models for clustered analysis.
Removed number of points to be send to lib function of model TSMFK01. These are not used anymore. Also removed in corresponding unit tests. Task #7807: Speed-up of dispersion models for clustered analysis.
Removed number of points and p_B to be send to lib function of model TP02. Number of points are not used anymore. p_B is calculated in lib function instead. Also removed in corresponding unit tests. Task #7807: Speed-up of dispersion models for clustered analysis.
Removed number of points and p_B to send to lib function of model TP02. p_B is calculated in lib function instead. Task #7807: Speed-up of dispersion models for clustered analysis.
Removed number of points, p_B, k_AB, k_BA to be send to lib function of model B14. Number of points are not used anymore. p_B is calculated in lib function instead. k_AB, and k_BA are calculated in lib functions instead. Fixed in target function. Fixed in lib function. Fixed in corresponding unit tests. Task #7807: Speed-up of dispersion models for clustered analysis.
Fix for sending number of points in target function of TSMFK01. This was removed in lib function. Task #7807: Speed-up of dispersion models for clustered analysis.
Removed number of points, p_B, to be send to lib function of model TAP03. Number of points are not used anymore. p_B is calculated in lib function instead. Fixed in target function. Fixed in lib function. Fixed in corresponding unit tests. Task #7807: Speed-up of dispersion models for clustered analysis.
Removed number of points, to be send to lib function of model CR72. Number of points are not used anymore. Fixed in target function. Fixed in lib function. Fixed in corresponding unit tests. Task #7807: Speed-up of dispersion models for clustered analysis.
Removed number of points, to be send to lib function of model DPL94. Number of points are not used anymore. Fixed in target function. Fixed in lib function. Fixed in corresponding unit tests. Task #7807: Speed-up of dispersion models for clustered analysis.
Removed number of points, to be send to lib function of model M61. Number of points are not used anymore. Fixed in target function. Fixed in lib function. Fixed in corresponding unit tests. Task #7807: Speed-up of dispersion models for clustered analysis.
Removed number of points, to be send to lib function of model M61b. Number of points are not used anymore. Fixed in target function. Fixed in lib function. Fixed in corresponding unit tests. Task #7807: Speed-up of dispersion models for clustered analysis.
Methods to replace math domain errors in model MP05, has been replaced with numpy masks. Number of points has been removed, as the masks utility replaces this. Calculation of p_B, has been moved to lib function for simplicity. Documentation is also fixed. Task #7807: Speed-up of dispersion models for clustered analysis.
Fix for sending in Δω as numpy array in unit tests of model MP05. Task #7807: Speed-up of dispersion models for clustered analysis.
Replaced target function for model MP05, to use higher dimensional numpy array structures. That makes the model much faster. Task #7807: Speed-up of dispersion models for clustered analysis.
Methods to replace math domain errors in model LM63, has been replaced with numpy masks. Number of points has been removed, as the masks utility replaces this. Documentation is also fixed. Task #7807: Speed-up of dispersion models for clustered analysis.
Fix for sending in number of points in unit tests of model LM63. Task #7807: Speed-up of dispersion models for clustered analysis. Task #7807: Speed-up of dispersion models for clustered analysis.
Replaced target function for model LM63, to use higher dimensional numpy array structures. That makes the model much faster. Task #7807: Speed-up of dispersion models for clustered analysis.
Fix for replacement of values with mask, when φ_ex is zero. This can be spin specific. System test: Relax_disp.test_hansen_cpmg_data_to_lm63 starts to fail: Task #7807: Speed-up of dispersion models for clustered analysis.
Fix for sending in R₂⁰ and φ_ex as numpy array in unit tests of LM63. This is after using masks as replacement. Task #7807: Speed-up of dispersion models for clustered analysis.
1 digit decrease in parameter check in system test: Relax_disp.test_hansen_cpmg_data_to_lm63. It is unknown, why this has occurred. Task #7807: Speed-up of dispersion models for clustered analysis.
Methods to replace math domain errors in model IT99, has been replaced with numpy masks. Number of points has been removed, as the masks utility replaces this. p_B is now moved to be calculated inside. This makes the lib function simpler. Documentation is also fixed. Task #7807: Speed-up of dispersion models for clustered analysis.
Fix for sending in R₂⁰ and Δω as numpy array in unit tests of IT99. This is after using masks as replacement. Task #7807: Speed-up of dispersion models for clustered analysis.
Replaced target function for model IT99, to use higher dimensional numpy array structures. That makes the model much faster. Task #7807: Speed-up of dispersion models for clustered analysis.
Methods to replace math domain errors in model ns_cpmg_2site_expanded, has been replaced with numpy masks. Number of points has been removed, as the masks utility replaces this. p_B is now moved to be calculated inside. This makes the lib function simpler. k_AB and k_BA is also now calculated here. Documentation is also fixed. Task #7807: Speed-up of dispersion models for clustered analysis.
Fix for sending in R₂⁰ and Δω as numpy array in unit tests of ns_cpmg_2site_expanded. This is after using masks as replacement. Task #7807: Speed-up of dispersion models for clustered analysis.
Replaced target function for model ns_cpmg_2site_expanded, to use higher dimensional numpy array structures. That makes the model much faster. I cannot get system test: Relax_disp.test_cpmg_synthetic_dx_map_points to pass. Task #7807: Speed-up of dispersion models for clustered analysis.
Fix for system test Relax_disp.test_cpmg_synthetic_dx_map_points. By just copying self.back_calc_a to self.back_calc, problem was solved. In specific_analysis.relax_disp.optimisation in function back_calc_r2eff(), the function gets the last values stores in the class function. This is in "class Disp_result_command(Result_command)" with self.back_calc = back_calc. And back_calc_r2eff() have return model.back_calc. Task #7807: Speed-up of dispersion models for clustered analysis.
Methods to replace math domain errors in model ns_cpmg_2site_3d, has been replaced with numpy masks. Number of points has been removed, as the masks utility replaces this. p_B is now moved to be calculated inside. This makes the lib function simpler. k_AB and k_BA is also now calculated here. Magnetization vector is also now filled in lib function. Task #7807: Speed-up of dispersion models for clustered analysis.
Fix for unit tests of model NS CPMG 2-site 3D to the reduced input to the lib function. Task #7807: Speed-up of dispersion models for clustered analysis.
Change to the target function to the model NS CPMG 2-site 3D to use the reduced input to the lib function. Task #7807: Speed-up of dispersion models for clustered analysis.
Changed linked matrix/vector inner products into chained dot expressions. Task #7807: Speed-up of dispersion models for clustered analysis.
Wrote the essential dot matrix up to be initiated earlier. Task #7807: Speed-up of dispersion models for clustered analysis.
Lowered the number of dot iterations, by pre-prepare the dot matrix another round. Task #7807: Speed-up of dispersion models for clustered analysis.
Turned Mint vector into a 7,1 matrix, so dimensions fit with evolution matrix. Task #7807: Speed-up of dispersion models for clustered analysis.
Lowered the number of dot operations, by pre-preparing the evolution matrix another round. The power is in system tests always even. The trick to removing this for loop, would be to make a general multi dot function. Task #7807: Speed-up of dispersion models for clustered analysis.
Moved the bulk operation of model NS CPMG 2-site 3D into the lib file. This is to keep the API clean. Task #7807: Speed-up of dispersion models for clustered analysis.
Changed the unit test of NS CPMG 2-site 3D, after the input to the function has changed. Task #7807: Speed-up of dispersion models for clustered analysis.
Changed the target function for NS CPMG 2-site 3D. This reflects the new API layout. Task #7807: Speed-up of dispersion models for clustered analysis.
Changed the lib function of NS CPMG 2-site star, to get input of Δω and R_2A⁰+R_2B⁰ of higher dimensional type. This is to move the main operations from the target function to the lib function, and make the API code clean and consistent. Task #7807: Speed-up of dispersion models for clustered analysis.
Changed the target function of NS CPMG 2-site star, to reflect the input to the function. Task #7807: Speed-up of dispersion models for clustered analysis.
Made the dot evolution structure faster for NS CPMG 2-site 3D. Task #7807: Speed-up of dispersion models for clustered analysis.
Implemented the BLAS method of dot product, which should be faster. I cannot get the "out" argument to work. Task #7807: Speed-up of dispersion models for clustered analysis.
Small fix for the dot method. But the out argument does not work. Task #7807: Speed-up of dispersion models for clustered analysis.
Implemented the dot method via blas. This needs a array with one more axis. Task #7807: Speed-up of dispersion models for clustered analysis.
Last try to use the out argument. In the last dotting loop, the out argument wont work, no matter what I do. Task #7807: Speed-up of dispersion models for clustered analysis.
Inner product fix in model NS CPMG 2-site 3D. Fix for system tests: Relax_disp.test_cpmg_synthetic_ns3d_to_b14, Relax_disp.test_cpmg_synthetic_ns3d_to_CR72, Relax_disp.test_cpmg_synthetic_ns3d_to_CR72_noise_cluster. The number of dotting with Mint, should correspond to the power. Task #7807: Speed-up of dispersion models for clustered analysis.
Replaced the temporary structure self.frqs_a to self.frqs, which works for all target functions. Task #7807: Speed-up of dispersion models for clustered analysis.
Replaced the temporary structure self.cpmg_frqs_a to self.cpmg_frqs, which works for all target functions. Task #7807: Speed-up of dispersion models for clustered analysis.
Restructured all data structures into higher dimension in target function. Fix for the input to the different models. Restructured how to detect the number of offset and dispersion points. Task #7807: Speed-up of dispersion models for clustered analysis.
Various index fixes, after the data structures have been reordered. Task #7807: Speed-up of dispersion models for clustered analysis.
Fix for unit test, where the dimension of points has to be one lower. Task #7807: Speed-up of dispersion models for clustered analysis.
Fix for plotting, since the back_calc now can hold more data points that cpmg frequencies. This is because the numpy array has been expanded to the maximum number of points. Task #7807: Speed-up of dispersion models for clustered analysis.
Implemented a frqs_squared calculation in the init of target function. This is to speed up the calculations. Task #7807: Speed-up of dispersion models for clustered analysis.
Restructured frqs_H to higher dimension in target function. Task #7807: Speed-up of dispersion models for clustered analysis.
Moved the calculation of Δω and Δω_H out of for loops for model MMQ CR72. Task #7807: Speed-up of dispersion models for clustered analysis.
Removed looping over spin and frequencies for model MMQ CR72. Task #7807: Speed-up of dispersion models for clustered analysis.
Temporary removed check for Δω = 0.0 in MMQ CR72. Task #7807: Speed-up of dispersion models for clustered analysis.
Removed number of points to be parsed to model MMQ CR72. Task #7807: Speed-up of dispersion models for clustered analysis.
Removed power to be parsed to MMQ CR72, since it is not used. Task #7807: Speed-up of dispersion models for clustered analysis.
Changed MMQ CR72 to use multi dimensional data. Task #7807: Speed-up of dispersion models for clustered analysis.
Changed unit test of MMQ CR72 to pass. Δω needs to be of numpy structure. Task #7807: Speed-up of dispersion models for clustered analysis.
Moved the calculation of Δω out of for loops for model NS MMQ 2-site. Task #7807: Speed-up of dispersion models for clustered analysis.
Modified lib function for NS MMQ 2-site, to have looping over spins and frequencies inside lib function. Task #7807: Speed-up of dispersion models for clustered analysis.
Fixed the use of higher dimensional data in NS MMQ 2-site SQ DQ ZQ. Task #7807: Speed-up of dispersion models for clustered analysis.
Fix for documentation in NS MMQ 2-site/SQ/DQ/ZQ/MQ. Now explains which dimension data should be in. Task #7807: Speed-up of dispersion models for clustered analysis.
Changed the reshaping of Δω and Δω_H, since it is not dependent on experiment. Task #7807: Speed-up of dispersion models for clustered analysis.
Changed the calculation of inner product in model NS CPMG 2-site 3D. The out argument of numpy.dot is buggy, and should not be used. Task #7807: Speed-up of dispersion models for clustered analysis.
Added missing instances of cleaning the data. Task #7807: Speed-up of dispersion models for clustered analysis.
Bug fix for model LM63 3-site. The index si has to be used to extract data to lib function. Task #7807: Speed-up of dispersion models for clustered analysis.
Temporary added system test: test_korzhnev_2005_all_data_disp_speed_bug. This makes a minimisation with 1 iteration, and so will give the χ² value at the preset parameter values. This is χ² value should give 162.5, but gives 74.7104. Task #7807: Speed-up of dispersion models for clustered analysis.
Updated documentation on dimensionality of numpy array num_points. They are in dimension [NE][NS][[NM][NO], where oi gives the number of dispersion points at that offset. Task #7807: Speed-up of dispersion models for clustered analysis.
Fix for system test: test_korzhnev_2005_all_data. The masking for replacing values was wrong. Task #7807: Speed-up of dispersion models for clustered analysis.
Moved the cleaning of data points and replacing of values of out loop for model NS MMQ 2-site. Task #7807: Speed-up of dispersion models for clustered analysis.
Fix for structure cleaning and value replacing for model MMQ CR72. System test: test_korzhnev_2005_all_data revealed how this should be done properly. Task #7807: Speed-up of dispersion models for clustered analysis.
Fix for system test test_korzhnev_2005_all_data_disp_speed_bug. The precision is lowered, and now matches the original system test. Task #7807: Speed-up of dispersion models for clustered analysis.
Replaced index to numpy array from example [0][si][mi][oi] to [0, si, mi, oi]. Task #7807: Speed-up of dispersion models for clustered analysis.
More replacing of numpy index. Task #7807: Speed-up of dispersion models for clustered analysis.
Documentation fix, where a double bracket "[[" has been copied into all lib functions. Task #7807: Speed-up of dispersion models for clustered analysis.
More fixes for numpy index in lib functions. Task #7807: Speed-up of dispersion models for clustered analysis.
Restructured target function for NS MMQ 3-site to the new API structure of higher dimensional data. Task #7807: Speed-up of dispersion models for clustered analysis.
Reordered the lib function for NS MMQ 3-site to use higher dimensional data. Task #7807: Speed-up of dispersion models for clustered analysis.
Documentation fix for which dimensionality number of points have. Task #7807: Speed-up of dispersion models for clustered analysis.
Documentation fix for the initial data structure of cpmg_frqs, spin_lock_nu1, r1. They were incorrect. Task #7807: Speed-up of dispersion models for clustered analysis.
First attempt to implement target function for NS R1rho 2-site. But it does not work yet. Task #7807: Speed-up of dispersion models for clustered analysis.
First attempt to implement lib function for NS R1rho 2-site. But it does not work yet. Task #7807: Speed-up of dispersion models for clustered analysis.
Fatal fix for calling inv_relax_time from relax_time variable. Task #7807: Speed-up of dispersion models for clustered analysis.
Removal of the temporary offset argument. Task #7807: Speed-up of dispersion models for clustered analysis.
Documentation fix for the dimensionality of the input arrays. Task #7807: Speed-up of dispersion models for clustered analysis.
Implemented the target function for NS R1rho 3-site. Task #7807: Speed-up of dispersion models for clustered analysis.
Implemented the lib function for NS R1rho 3-site. Task #7807: Speed-up of dispersion models for clustered analysis.
Implemented target function for LM63 3-site. Task #7807: Speed-up of dispersion models for clustered analysis.
Implemented the lib function for LM63 3-site, for higher dimensional data. Task #7807: Speed-up of dispersion models for clustered analysis.
Removed the number of disp points in target function for LM63 3-site, since it is no longer used, but have been replaced with mask replacements. Task #7807: Speed-up of dispersion models for clustered analysis.
Implemented class function in target class, to return back_calc values as list of lists. This is the back and forth conversion between the data structures implemented when gathering the data, and the data send to the library function of higher dimensionality. Task #7807: Speed-up of dispersion models for clustered analysis.
Used the new class function: get_back_calc(), to get the data in the right structures when interpolating for graphs. Task #7807: Speed-up of dispersion models for clustered analysis.
Removed superfluous check, after the returned data is now in right structure. Task #7807: Speed-up of dispersion models for clustered analysis.
Made changes to the dir argument of system test Relax_disp.test_r1rho_kjaergaard. This is to prepare for: sr #3124: Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff and sr #3138: Interpolating θ through spin-lock offset Ω, rather than spin-lock field strength ω₁. This is also to test an expected bug, if R₁ is not loaded. Task #7807: Speed-up of dispersion models for clustered analysis.
The relaxation dispersion target function can now be set up when the optional frqs_H argument is None. This allows the profiling scripts to run.
More stability fixes for the relaxation dispersion target function initialisation. The target function can now be initialised when the r1 and chemical_shift arguments are None.
Split the system test test_r1rho_kjaergaard into a setup function, and a test function. Task #7807: Speed-up of dispersion models for clustered analysis.
Renamed system test test_r1rho_kjaergaard to test_r1rho_kjaergaard_auto. This corresponds to the use of the automatic analysis method. Task #7807: Speed-up of dispersion models for clustered analysis.
Split system test test_r1rho_kjaergaard into test_r1rho_kjaergaard_auto and test_r1rho_kjaergaard_man. This is to test use of the manual way to analyse. Task #7807: Speed-up of dispersion models for clustered analysis.
Modified all of Troels' dispersion profiling scripts to work with older relax versions. This is in preparation for obtaining some powerful timing statistics. The calls to the r2eff_*() functions are unnecessary and are the only failure point in the scripts between the current code in the disp_spin_speed branch and trunk or older versions of relax. So these function calls have been eliminated.
Implemented system test test_r1rho_kjaergaard_missing_r1, for safety check if R₁ data is not loaded. The system test passes, so target function is safe. Task #7807: Speed-up of dispersion models for clustered analysis.
Python 3 support for the dispersion profiling scripts. The xrange() builtin function does not exist in Python 3, so this is now aliased to range() which is the same thing.
Replaced double or triple hash-tags "##" with single hash-tags "#". Task #7807: Speed-up of dispersion models for clustered analysis.
Copyright fixes for all the models, where Troels E. Linnet have made changes to make them functional for higher dimensional data. Task #7807: Speed-up of dispersion models for clustered analysis.
Copyright fix for model TSMFK01. Sebastien Morin did not take part of implementing the TSMFK01 model. Task #7807: Speed-up of dispersion models for clustered analysis.
Created a super script for profiling the relaxation dispersion models. This script will execute all of the current profiling scripts in the directory test_suite/shared_data/dispersion/profiling for both the current version of relax and any other specified version (current set to the 3.2.2 relax tag). It will run the scripts and relax versions interleaved N=10 times and extract the func_*() target function call profile timings. This interleaving makes the numbers much more consistent. Averages and standard deviations are then calculated, as well as the speed up between the two relax versions. The results are printed out in a format suitable for the relax release messages.
Increased the number of iterations to 1000 in all of the profiling scripts. This is for better statistics in the disp_profile_all.py script, and makes the number consistent between the different models.
Added a log file for comparing the speed of the disp_speed_branch to relax 3.2.2. This is from the disp_profile_all.py statistics generating script.
Made the processor.return_object get the back_calc structure in the expected order. Task #7807: Speed-up of dispersion models for clustered analysis.
Fixed the ordering of the relax versions in the dispersion super profiling script disp_profile_all.py. This has also been fixed in the disp_spin_speed branch to relax 3.2.2 comparison log.
Added a log file for comparing the speed of the disp_speed_branch to relax 3.2.1. This is from the disp_profile_all.py statistics generating script.
Added a profiling script for the NS CPMG 2-site expanded dispersion model. The script was copied from that of the CR72 model, and it only needed to be changed in a few places. This is the first numeric model profiling script.
Updated the profiling super script and log for the NS CPMG 2-site expanded model. This shows that the single spin calculation is 1.8 times faster, and the cluster of 100 11.7 times faster, when compared to relax 3.2.2.
Modified all of the dispersion model profiling scripts. The single() function for timing the single spin target function speed has been modified to include a second outer loop over 100 'spins'. This means that the timing numbers are equivalent to the cluster timings, as both are then over 100 spins. This now allows not only relax version differences and model differences to be compared, but also the non-clustered and clustered analysis speeds.
Added a script for profiling the NS CPMG 2-site 3D relaxation dispersion model. Again this only involved copying one of the other scripts and modifying a few variable and function names.
Added the NS CPMG 2-site 3D model to the dispersion super profiling script. To handle the fact that this script has nr_iter set to 100 rather than 1000 (as otherwise it is too slow), a list of scaling factors has been created to scale all timing numbers to equivalent values.
Added DPL94 profiling script. Task #7807: Speed-up of dispersion models for clustered analysis.
Modified profiling script for TSMFK01, to use correct parameters k_AB and R_2A⁰. Or else, the lib functions is just calculating with zero? Task #7807: Speed-up of dispersion models for clustered analysis.
Changes to profiling script of NS CPMG 2-site expanded. The model does not have R_2A⁰ and R_2B⁰, but only R₂. Task #7807: Speed-up of dispersion models for clustered analysis.
Made changes to the profiling script of NS CPMG 2-site 3D. Need to use the full model, when r2a and r2b is specified. Task #7807: Speed-up of dispersion models for clustered analysis.
Changes to profiling script of NS CPMG 2-site expanded. The unpacking can be removed. Task #7807: Speed-up of dispersion models for clustered analysis.
Fix for the profiling script of NS CPMG 2-site 3D. The model should also be specified to full. Task #7807: Speed-up of dispersion models for clustered analysis.
The disp_profile_all.py super script now prints out the current relax version information. This is so that the log files contain information about the repository revision and path.
Copied profiling script of DPL94 to NS R1rho 2-site.
Improved the final printout from the disp_profile_all.py dispersion model super profiling script.
Added profiling script for NS R1rho 2-site. Task #7807: Speed-up of dispersion models for clustered analysis.
The disp_profile_all.py dispersion model super profiling script is now executable.
Decreased all nr_iter values by 10 and added more dispersion models to the super profiling script. This is for the dispersion model profiling scripts in test_suite/shared_data/dispersion/profiling/, all controlled by the disp_profile_all.py super profiling script for generating statistics using all of the other profiling scripts. The number of iterations needed to be decreased as otherwise it would now take almost 1 day to generate the statistics table.
Moved the parter conversion in LM63 3-site into the lib function. This cleans up the target api function. Task #7807: Speed-up of dispersion models for clustered analysis.
Copied profiling script for DPL94 to TAP03.
Copied profiling script for DPL94 to TP02.
Copied profiling script for DPL94 to MP05.
Copied profiling script for DPL94 to M61.
Modified profiling script for TAP03 to be used. Task #7807: Speed-up of dispersion models for clustered analysis.
Modified profiling script for TP02, to be used. Task #7807: Speed-up of dispersion models for clustered analysis.
Modified profiling script for MP05. Task #7807: Speed-up of dispersion models for clustered analysis.
Modified profiling script for M61. This is the last one. Task #7807: Speed-up of dispersion models for clustered analysis.
Expansion of the disp_profile_all.py dispersion model super profiling scripts. The newly added profiling scripts for models M61, TP02, TAP03, and MP05 are now included in the super script to generate statistics for all of these as well. The nr_iter variable has also been changed to match the other analytic models, so that the standard deviations are lowered and the statistics are better.
Moved the parameter conversion of MMQ CR72 into lib function. Task #7807: Speed-up of dispersion models for clustered analysis.
Moved the parameter conversions of k_AB, k_BA and p_B into lib function of NS MMQ 2-site. Task #7807: Speed-up of dispersion models for clustered analysis.
Moved the parameter conversion from target function to lib function for NS R1rho 2-site. Task #7807: Speed-up of dispersion models for clustered analysis.
Updated the dispersion model speed statistics for the disp_spin_speed branch vs. relax-3.2.2. This now includes the NS CPMG 2-site 3D, DPL94, and NS R1rho 2-site dispersion models. The timings for the single spin analyses are now comparable to the clustered analysis, as the equivalent of 100 single spins is being used. The final printout is also in a better format to present for the relax release messages. These new results show the insane 160x speed up of the DPL94 model.
Alignment improvements for the final printout from the dispersion model super profiling script. The log file has been updated with what the new formatting will look like.
Updated the model names in the dispersion model super profiling script. The CR72, B14 and NS CPMG 2-site 3D models are the full, slower versions rather than the faster models with R₂⁰ = R_2A⁰ = R_2B⁰. The log file has been updated to match.
Moved the parameter conversion for NS MMQ 3-site into lib function. Task #7807: Speed-up of dispersion models for clustered analysis.
Updated the dispersion model profiling comparison of the disp_spin_speed branch vs. relax-3.2.2. The M61, TP02, TAP03, and MP05 models are now included. The final printout has been manually updated to reflect the newest version of the disp_profile_all.py super profiling script.
Moved the parameter conversion for NS R1rho 3-site into lib function. Task #7807: Speed-up of dispersion models for clustered analysis.
Copied profiling script for CR72, so there is now a normal and a full version.
Copied profiling for B14 to normal and full model.
Created a text file suitable for use as part of the relax release notes. This contains the statistically averaged profiling information of the speed of the dispersion models in the disp_spin_speed branch vs. relax-3.2.2. This file has been created so that it can be used as part of the release notes for the version of relax that contains the insane speed ups of this branch. This file will be updated as new models are profiled and if any more speed ups magically appear.
Copied profiling script for NS CPMG 2-site 3D.
Copied profiling script for NS CPMG 2-site star.
Copied profiling script for No Rex.
Modified profiling script for B14, to R_2A⁰=R_2B⁰. Task #7807: Speed-up of dispersion models for clustered analysis.
Implemented profiling script for NS CPMG 2-site 3D. Task #7807: Speed-up of dispersion models for clustered analysis.
Implemented profiling script for NS CPMG 2-site star and star full. Task #7807: Speed-up of dispersion models for clustered analysis.
Copied profiling script to be used for LM63.
Copied profiling script to model IT99.
Added profiling script for IT99. Task #7807: Speed-up of dispersion models for clustered analysis.
Implemented profiling script for LM63. Task #7807: Speed-up of dispersion models for clustered analysis.
Moved the "eta_scale = 2.0**(-3.0/2.0)" out of lib function for MMQ CR72, since this is only needs to be computed once. Task #7807: Speed-up of dispersion models for clustered analysis.
Fix for spaces aroung "=" outside functions. Task #7807: Speed-up of dispersion models for clustered analysis.
Critical fix for wrong space inserted in NS MMQ 3-site MQ. Task #7807: Speed-up of dispersion models for clustered analysis.
Fixed the input for unit test of MMQ CR72. The number of input parameters has been lowered. Task #7807: Speed-up of dispersion models for clustered analysis.
Added additional math domain checking in B14. This is when v1c is less than 1.0. Task #7807: Speed-up of dispersion models for clustered analysis.
Comment fixing, for explaining the masking and replacing when Δω is zero. Task #7807: Speed-up of dispersion models for clustered analysis.
Copied profiling script to be used for profiling the use of higher dimensional data for the numpy eig function.
Implemented the collection of the 3D exchange matrix, for rank [NE][NS][NM][NO][ND][7][7]. Task #7807: Speed-up of dispersion models for clustered analysis.
Implemented test, to see if 3D exchange matrices are the same. This can be tested while running system test test_hansen_cpmg_data_to_ns_cpmg_2site_3D. Task #7807: Speed-up of dispersion models for clustered analysis.
Shifted the computation of Rexpo two loops up. Task #7807: Speed-up of dispersion models for clustered analysis.
Added intermediate step with for loops. Task #7807: Speed-up of dispersion models for clustered analysis.
Added another intermediate step. Task #7807: Speed-up of dispersion models for clustered analysis.
Added function to compute the matrix exponential for higher dimensional data of shape [NE][NS][NM][NO][ND][7][7]. This is done by using numpy.einsum, to make the dot product of the last two axis. Task #7807: Speed-up of dispersion models for clustered analysis.
Inserted intermediate step, to check if the matrix propagator to evolve the magnetization is equal when done for lower dimensional data of shape [7][7] and higher dimensional data of shape [NE][NS][NM][NO][ND][7][7]. A short example is shown at the wiki: http://wiki.nmr-relax.com/Numpy_linalg#Ellipsis_broadcasting_in_numpy.einsum. Task #7807: Speed-up of dispersion models for clustered analysis.
Implemented double speed of model NS CPMG 2-site 3D. This is done by moving the costly calculation of the matrix exponential out of the for loops. The trick was to find a method to do dot product of higher dimensions. This was done with numpy.einsum, example at: http://wiki.nmr-relax.com/Numpy_linalg#Ellipsis_broadcasting_in_numpy.einsum. Example: dot_V_W = einsum('...ij,...jk', V, W_exp_diag) where V, and W_exp_diag has shape [NE][NS][NM][NO][ND][7][7]. The profiling script shows a 2X speed up.
Made notation consistent for variables, using "_i" to clarify extracted data from matrix. Task #7807: Speed-up of dispersion models for clustered analysis.
Moved the calculation the evolution matrix out of for loops. The trick is that numpy.einsum allows for dot product of higher dimension: The essential evolution matrix; This is a dot product of the outer [7][7] matrix of the Rexpo_mat and r180x_mat matrices, which have the shape [NE][NS][NM][NO][ND][7][7]; This can be achieved by using numpy einsum, and where ellipsis notation will use the last axis.
Implemented system test: test_cpmg_synthetic_b14_to_ns3d_cluster. This is to catch failures of the model, when data is clustered. Task #7807: Speed-up of dispersion models for clustered analysis.
Removed unused variables in NS CPMG 2-site 3D, to clean up the code. Task #7807: Speed-up of dispersion models for clustered analysis.
Added the NS matrices, rr1rho_3d_rankN, to collect the multi dimensional 3D exchange matrix, of rank [NE][NS][NM][NO][ND][6][6]. Task #7807: Speed-up of dispersion models for clustered analysis.
Added a check in lib/dispersion/ns_r1hro_2site.py, to see if the newly created multidimensional ns matrix of rank NE][NS][NM][NO][ND][6][6], is equal to the previous [6][6] matrix. It is. Task #7807: Speed-up of dispersion models for clustered analysis.
Added the relax_time to collection of rr1rho_3d_rankN matrix collection. This is to pre-multiply all elements with the time. Task #7807: Speed-up of dispersion models for clustered analysis.
Added a check, that the pre- relax_time multiplied multidimensional array, equal the previous. It does, to the sum of 1.0e^-13. Task #7807: Speed-up of dispersion models for clustered analysis.
Made the function use the new multidimensional R_mat matrix. System test: test_tp02_data_to_ns_r1rho_2site still passes. Task #7807: Speed-up of dispersion models for clustered analysis.
Fix to the matrix_exponential_rankN, to return the exact exponential for any higher dimensional square matrix of shape [NE][NS][NM][NO][ND][X][X]. The fix was to the eye(X), to make the shape the same as the input shape. Task #7807: Speed-up of dispersion models for clustered analysis.
Moved the costly calculation of the matrix exponential out of for loops. It was the numpy.eig and numpy.inv which was draining power. This speeds up model NS R1rho 2-site, by a factor 4X.
Made the returned multidimensional rr1rho_3d_rankN, be of float64 type. Task #7807: Speed-up of dispersion models for clustered analysis.
Cleaned up the code of NS R1rho 2-site, and removed the matrix argument to the function. Task #7807: Speed-up of dispersion models for clustered analysis.
Removed the parsing of a matrix to the lib function of NS R1rho 2-site. Task #7807: Speed-up of dispersion models for clustered analysis.
Added the function "rcpmg_star_rankN" for the collection of the multidimensional relaxation matrix for model NS CPMG 2-site star. Task #7807: Speed-up of dispersion models for clustered analysis.
Insert check, that the newly created multidimensional matrix is the same. They are, but only to the fifth digit. Task #7807: Speed-up of dispersion models for clustered analysis.
Started using the newly created multidimensional matrix. test_hansen_cpmg_data_to_ns_cpmg_2site_star. Task #7807: Speed-up of dispersion models for clustered analysis.
Added the system test: test_cpmg_synthetic_b14_to_ns_star_cluster, to check for the model is still working after change. Task #7807: Speed-up of dispersion models for clustered analysis.
Started using the newly cR2 variable, extracted from higher dimensional data. This should be okay, but system test test_hansen_cpmg_data_to_ns_cpmg_2site_star, now fails.
Changes of values to system test test_hansen_cpmg_data_to_ns_cpmg_2site_star. The values are changed, since χ² is lower than before. Task #7807: Speed-up of dispersion models for clustered analysis.
Moved the costly finding of matrix exponential out of for loops for eR_tcp. Task #7807: Speed-up of dispersion models for clustered analysis.
Rearranged the code, to properly show the nested matrix exponentials in dot functions. Task #7807: Speed-up of dispersion models for clustered analysis.
Moved the costly matrix_exponential of cR2 out of for loops. Task #7807: Speed-up of dispersion models for clustered analysis.
Rearranged the dot code, for better view. Task #7807: Speed-up of dispersion models for clustered analysis.
Cleaned up the code in model NS CPMG 2-site star. Task #7807: Speed-up of dispersion models for clustered analysis.
Simplified model NS CPMG 2-site 3D. The expansion of matrices to higher dimensionality is not necessary. Task #7807: Speed-up of dispersion models for clustered analysis.
Further cleaned up the code in NS CPMG 2-site star. Task #7807: Speed-up of dispersion models for clustered analysis.
Removed input of matrix, Rr, Rex, RCS and R to model NS CPMG 2-site star. These matrices is now extracted from NS matrix function rcpmg_star_rankN. Task #7807: Speed-up of dispersion models for clustered analysis.
Implemented the collection of the multidimensional matrix m1 and m2 in model NS MMQ 2-site. Inserted also a check, that the newly computed matrix is equal. They are, to the 6 digit. Task #7807: Speed-up of dispersion models for clustered analysis.
Started using the newly created multidimensional m1 and m2 matrices. Task #7807: Speed-up of dispersion models for clustered analysis.
Moved the costly calculation of matrix_exponential of M1 and M2 out of for loop, in model ns_mmq_2site_mq. Task #7807: Speed-up of dispersion models for clustered analysis.
Made the function matrix_exponential_rankN also find the exponential if the experiments indices are missing. Task #7807: Speed-up of dispersion models for clustered analysis.
Fix for an extra axis inserted in eye function, when dimensionality is only [NS][NM][NO][ND]. This also fixes the index in the lib function of ns_mmq_2site_mq. Task #7807: Speed-up of dispersion models for clustered analysis.
Implemented same functionality in mmq_2site_sq_dq_zq. Problem, following system test fails: test_korzhnev_2005_15n_dq_data, test_korzhnev_2005_15n_mq_data, test_korzhnev_2005_15n_sq_data, test_korzhnev_2005_1h_mq_data, test_korzhnev_2005_1h_sq_data, test_korzhnev_2005_all_data, test_korzhnev_2005_all_data_disp_speed_bug. Task #7807: Speed-up of dispersion models for clustered analysis.
Removed grid search, and lowered number of iterations for system test: test_cpmg_synthetic_b14_to_ns3d_cluster, test_cpmg_synthetic_b14_to_ns_star_cluster. This is to speed them up, since they before took 30 seconds. Task #7807: Speed-up of dispersion models for clustered analysis.
Fix for ns_mmq_2site_mq. Variable was wrong called. There seems to be a serious problem more with MQ.
Reinserted old code. This fixes: test_korzhnev_2005_15n_mq_data. Task #7807: Speed-up of dispersion models for clustered analysis.
Forcing the dtype to be complex64, instead of complex128. This solves a range of system tests. The one who fails now is: test_korzhnev_2005_15n_zq_data, test_korzhnev_2005_1h_mq_data, test_korzhnev_2005_1h_sq_data. Task #7807: Speed-up of dispersion models for clustered analysis.
Forces complex64 in ns_mmq_2site_sq_dq_zq instead complex128. This fixes system tests: test_korzhnev_2005_15n_zq_data,test_korzhnev_2005_1h_sq_data. Task #7807: Speed-up of dispersion models for clustered analysis.
Force complex64 in ns_mmq_2site_mq. This solves all system tests. Forcing to be complex64, does not seems like a long standing solution, since complex128 is possible. Task #7807: Speed-up of dispersion models for clustered analysis.
Fix for using the old matrix_exponential of m1. One: test_korzhnev_2005_15n_sq_data is still failing. That still uses the matrix_exponential_rankN. There seems to be a problem with matrix_exponential_rankN, when doing complex numbers. Maybe the dtype has to get fixed? Use it as a input argument? It must be the einsum. Task #7807: Speed-up of dispersion models for clustered analysis.
Added the "dtype" argument to function matrix_exponential_rankN. This is to force the conversion of dtype, if they are of other type. This can be conversion from complex128 to complex64. Task #7807: Speed-up of dispersion models for clustered analysis.
Fix the bug: "M2_i = M1_mat", which was causing the problems getting system tests to pass. Removed the specifications of which dtype, the initial matrices are created. They can be converted later, with the specification of dtype to matrix_exponential_rankN(). All system tests now pass. Task #7807: Speed-up of dispersion models for clustered analysis.
Moved the Bloch-McConnell matrix for 2-site exchange into lib/dispersion/ns_matrices.py. This is for consistency with the other code. Task #7807: Speed-up of dispersion models for clustered analysis.
Moved the matrices for Bloch-McConnell from lib ns_mmq_2site, since they are now defined in ns_matrices.py. Task #7807: Speed-up of dispersion models for clustered analysis.
Moved the Bloch-McConnell matrix for 3-site exchange, into the lib/dispersion/ns_matrices.py. This is to standardize the code. Task #7807: Speed-up of dispersion models for clustered analysis.
Removed m1 and m2 to be sent to lib function of NS MMQ 2-site, since they are now populated inside the lib function. Task #7807: Speed-up of dispersion models for clustered analysis.
Implemented the Bloch-McConnell matrix for 3-site exchange, for multidimensional data. Task #7807: Speed-up of dispersion models for clustered analysis.
Inserted a check, that the new higher dimensional m1 and m2 matrices are equal to before. They are, to the 5 digit. Task #7807: Speed-up of dispersion models for clustered analysis.
Started using the newly created higher dimensional Bloch-McConnell matrix for 3-site exchange. Task #7807: Speed-up of dispersion models for clustered analysis.
Moved the calculation of the matrix exponential out of for loops for NS MMQ 3-site MQ. Task #7807: Speed-up of dispersion models for clustered analysis.
Converted NS MMQ 3-site/SQ/DQ/ZQ to calculate the matrix exponential out of the for loops. Task #7807: Speed-up of dispersion models for clustered analysis.
Removed the complex64 to be used as dtype in matrix exponential. Fix for missing "_i" in variable. Task #7807: Speed-up of dispersion models for clustered analysis.
Removed m1 and m2 to be sent to target function of ns_mmq_3site_chi2. They are now populated inside the lib function. Task #7807: Speed-up of dispersion models for clustered analysis.
Documentation and input fix for NS MMQ 2-site. The m1 and m2 matrices are populated inside the lib function. Task #7807: Speed-up of dispersion models for clustered analysis.
Renamed some numerical matrices, to get consistency in naming. Task #7807: Speed-up of dispersion models for clustered analysis.
Implemented multidimensional NS R1rho 3-site exchange matrix. Task #7807: Speed-up of dispersion models for clustered analysis.
Inserted check, that newly multi dimensional matrix is equal the old. It is, to the 13 digit. Task #7807: Speed-up of dispersion models for clustered analysis.
Started using the newly multidimensional 3D exchange matrix. Task #7807: Speed-up of dispersion models for clustered analysis.
Moved the calculation of the matrix exponential out of the for loops for NS R1rho 3-site. Task #7807: Speed-up of dispersion models for clustered analysis.
Removed the parameter "matrix" to be send to lib function of NS R1rho 3-site, since it is now populated inside the lib function. Task #7807: Speed-up of dispersion models for clustered analysis.
Moved parameter conversion for NS R1rho 3-site inside lib function. Task #7807: Speed-up of dispersion models for clustered analysis.
Cleaned up the Dispersion class target function, for creation of matrices, which is now populated inside the lib functions instead. Task #7807: Speed-up of dispersion models for clustered analysis.
Removed p_A and p_B from the matrix population function rcpmg_star_rankN, since they are not used. Task #7807: Speed-up of dispersion models for clustered analysis.
Removed p_A and p_B from the matrix population function rr1rho_3d_2site_rankN, since they are not used. Task #7807: Speed-up of dispersion models for clustered analysis.
Documentation fix for the dimensionality for model NS R1rho 2-site. The data is lined up to be of form [NE][NS][NM][NO][ND]. Task #7807: Speed-up of dispersion models for clustered analysis.
Removed p_A, p_B and p_C from the matrix population function rr1rho_3d_3site_rankN, since they are not used. Task #7807: Speed-up of dispersion models for clustered analysis.
Deleted the profiling of eig function profiling script. This was never implemented. Task #7807: Speed-up of dispersion models for clustered analysis.
For all profiling scripts, added conversion to numpy array for CPMG frqs and spin_lock, since some models complained in 3.2.2, that they were of list types. Also fixed IT99 to only have 1 spin, since clustering is broken in 3.2.2. Task #7807: Speed-up of dispersion models for clustered analysis.
Modified super profiling script, to allow input to script, where alternative version of relax is positioned. Collected the variables in a list of lists, for better overview. Added a print out comment to IT99, to remember the bug. Task #7807: Speed-up of dispersion models for clustered analysis.
Added comment field to super profiling script. Task #7807: Speed-up of dispersion models for clustered analysis.
Math domain fix for NS CPMG 2-site expanded. This is when t108 or t112 is zero, in the multidimensional array, a division error occurs. The elements are first set to 1.0, to allow for computation. Then elements are later replaced with 1e¹⁰⁰. Lastly, if the elements are not part of the "True" dispersion point structure, they are cleaned out. Task #7807: Speed-up of dispersion models for clustered analysis.
Precision lowering of system test, test_korzhnev_2005_15n_sq_data and test_korzhnev_2005_1h_sq_data. The system tests does not fail on Linux 64-bit system, but only on Mac 32-bit system. This is due to floating error deviations. Task #7807: Speed-up of dispersion models for clustered analysis.
Added log files for super profiling against tags 3.2.1 and 3.2.2. Task #7807: Speed-up of dispersion models for clustered analysis.
Copied lib.linear_algebra.matrix_exponential to lib.dispersion.matrix_exponential. The matrix exponential of higher dimensional data is only used in the dispersion part of relax.
Added to __init__, the new lib.dispersion.matrix_exponential module. Task #7807: Speed-up of dispersion models for clustered analysis.
Added to unit_tests/_lib/_dispersion/__init__.py, the new unit test file: test_matrix_exponential.py. Task #7807: Speed-up of dispersion models for clustered analysis.
Added numpy array save files. They are the numpy array structures, which are send in from system test: Relax_disp.test_hansen_cpmg_data_to_ns_cpmg_2site_3D. These numpy array structures, are used in unit tests. Task #7807: Speed-up of dispersion models for clustered analysis.
Added unit test unit_tests/_lib/_dispersion/test_matrix_exponential.py to test the matrix exponential from higher dimensional data. lib.dispersion.matrix_exponential.matrix_exponential_rankN will match against lib.linear_algebra.matrix_exponential. Data which is used for comparison, comes from system test: Relax_disp.test_hansen_cpmg_data_to_ns_cpmg_2site_3D. Task #7807: Speed-up of dispersion models for clustered analysis.
Renamed function to return data in unit test _lib/_dispersion/test_matrix_exponential.py. Task #7807: Speed-up of dispersion models for clustered analysis.
Fix to lib/dispersion/matrix_exponential.py, since the svn copy command was used on non-updated version of the file. Task #7807: Speed-up of dispersion models for clustered analysis.
Added unit test for doing the matrix exponential for complex data. This test shows, that the dtype=complex64, should be removed from lib/dispersion/ns_mmq_2site.py. Task #7807: Speed-up of dispersion models for clustered analysis.
Added data for unit test for the testing of the matrix_exponential_rankN. Task #7807: Speed-up of dispersion models for clustered analysis.
Expanded the dispersion profiling master script to handle any two relax versions. To compare two relax versions, for example 3.2.2 to 3.2.1, either the path1 and path2 variables or two command line arguments can be supplied. The first path should be for the newest version. This will allow for comparing the speed differences between multiple relax versions in the future.
Split matrix_exponential_rankN into matrix_exponential_rank_NE_NS_NM_NO_ND_x_x and matrix_exponential_rank_NS_NM_NO_ND_x_x. Task #7807: Speed-up of dispersion models for clustered analysis.
Moved numerical solution matrices into the corresponding lib function. Task #7807: Speed-up of dispersion models for clustered analysis.
Copied profiling scripts, to be used for 3-site models and MMQ models.
Implemented profiling script for LM63 3-site. Task #7807: Speed-up of dispersion models for clustered analysis.
Improved the relax version printouts for the dispersion model master profiling script. This now reports both relax versions.
Removed a tonne of unused imports from the dispersion model profiling scripts. This is to allow most of the scripts to run on the relax 3.1.x versions, as well as to clean up the scripts. The unused imports were found using the command: pylint test_suite/shared_data/dispersion/profiling/*.py --disable=all --enable=unused-import.
Added a relaxation dispersion model profiling log file for relax version 3.2.1 vs. 3.2.0. This is the output from the dispersion model profiling master script. It shows a 2.2 times increase in speed for the B14 and B14 full models, with all other models remaining at the same speed. This matches the changes for relax 3.2.1, the main feature of which is a major bugfix for the B14 models.
The 'relax -v' command is now used for the dispersion model profiling script initial printout. This is to show the two different relax versions being compared.
Modifications to the dispersion model profiling master script. The info.print_sys_info() function of the current relax version is being called at the start to show all information about the current system. This is useful to know the speed of the machine, the OS, the Python version and numpy version. The numpy version is important as future versions might optimise certain functions that are currently very slow, hence that could be a cause of model speed differences. In addition, the path variables path1 and path2 have been renamed to path_new and path_old to make it clearer which is which. And the individual profiling scripts are no longer copied to the base directory of the relax versions being compared, and are run in place.
Added a relaxation dispersion model profiling log file for relax version 3.2.2 vs. 3.2.1. This is the output from the dispersion model profiling master script. It shows that the relax 3.2.2 release did not in fact feature "a large speed up of all analytic relaxation dispersion models" as described in the release notes at https://web.archive.org/web/. For the CPMG models there is a 1 to 2 times increase in speed. But for the R_1ρ models, there is a 1 to 2 times decrease in speed.
Added a relaxation dispersion model profiling log file for relax version 3.2.0 vs. 3.1.7. This is the output from the dispersion model profiling master script. It shows that there are no speed differences.
Added a relaxation dispersion model profiling log file for relax version 3.1.7 vs. 3.1.6. This is the output from the dispersion model profiling master script. It shows that there are no speed differences.
Modified profiling script for NS R1rho 3-site, to be functional. Task #7807: Speed-up of dispersion models for clustered analysis.
Modified profiling script for NS R1rho 3-site linear to be functional. Task #7807: Speed-up of dispersion models for clustered analysis.
Added a relaxation dispersion model profiling log file for relax version 3.1.3 vs. 3.1.2 vs. 3.1.1. This is the output from the dispersion model profiling master script. It shows that there are no major speed differences between these relax versions.
Added the system information printout to the dispersion model profiling master script output. This is for the log files comparing one version of relax to the previous version.
Added profiling script for model MMQ CR72, Task #7807: Speed-up of dispersion models for clustered analysis.
Fix for the replacement value for invalid values in model MMQ CR72. The value was set to use R₂⁰, but should instead be 1e¹⁰⁰. Task #7807: Speed-up of dispersion models for clustered analysis.
Copied profiling script from MMQ CR72, to NS MMQ 2-site and 3-site.
Copied profiling script to NS MMQ 3-site linear.
Implemented profiling script for NS MMQ 2-site. Task #7807: Speed-up of dispersion models for clustered analysis.
Implemented profiling script for NS MMQ 3-site and 3-site linear. Task #7807: Speed-up of dispersion models for clustered analysis.
Speeded up model NS CPMG 2-site star, by moving the forming of the propagator matrix out of the for loops, and preform it. Task #7807: Speed-up of dispersion models for clustered analysis.
Added a relaxation dispersion model profiling log file for relax version 3.1.4 vs. 3.1.3. This is the output from the dispersion model profiling master script. It shows that there are no speed differences.
Speeded up NS MMQ 2-site, by moving the forming of evolution matrix out of the for loops, and preform it. Task #7807: Speed-up of dispersion models for clustered analysis.
Speeded up NS MMQ 3-site, by moving the forming of evolution matrix out of the for loops, and preform it. Task #7807: Speed-up of dispersion models for clustered analysis.
Added a relaxation dispersion model profiling log file for relax version 3.1.5 vs. 3.1.4. This is the output from the dispersion model profiling master script. It shows that there are no speed differences.
Speeded up NS R1rho 2-site, by preforming the evolution matrices, and the M0 matrix in the init part of the target function. Task #7807: Speed-up of dispersion models for clustered analysis.
Speeded up NS R1rho 3-site, by preforming the evolution matrices, and the M0 matrix in the init part of the target function. Task #7807: Speed-up of dispersion models for clustered analysis.
Expanded the dispersion model profiling master script to cover all the new profiling scripts. This includes all 3-site and MMQ models. The list is now complete and covers all models. The only model not included in M61 skew which has redundant parameters and is not optimisable anyway.
Added a relaxation dispersion model profiling log file for relax version 3.1.6 vs. 3.1.5. This is the output from the dispersion model profiling master script. It shows that there are almost no speed differences, except for a slight decrease in speed in the CR72 full model for single spins.
Split system test test_tp02_data_to_ns_r1rho_2site into a setup and test part. Task #7807: Speed-up of dispersion models for clustered analysis.
Implemented a clustered version of system test test_tp02_data_to_ns_r1rho_2site. Task #7807: Speed-up of dispersion models for clustered analysis.
Inserted an extremely interesting development in NS R1rho 2-site. If one do a transpose of M0, one can calculate all the matrix evolutions in the start via numpy einsum. Since M0 is in higher a dimensions, one should not do a numpy transpose, but swap/roll the outer M0 6x1 axis. Task #7807: Speed-up of dispersion models for clustered analysis.
Shortened the code dramatically for NS R1rho 2-site. It is possible to calculate all in "one" go, after having the transposed/rolled-back M0 magnetization. Task #7807: Speed-up of dispersion models for clustered analysis.
Speeded up the code of NS R1rho 2-site. This was essential done to numpy einsum, and doing the dot operations in multiple dimensions. It was though necessary to realize, that to do the proper dot product operations, the outer two axis if M0 should be swapped, by rolling the outer axis one back. Task #7807: Speed-up of dispersion models for clustered analysis.
Speeded up the code of NS R1rho 3-site. This was essential done to numpy einsum, and doing the dot operations in multiple dimensions. It was though necessary to realize, that to do the proper dot product operations, the outer two axis if M0 should be swapped, by rolling the outer axis one back. Task #7807: Speed-up of dispersion models for clustered analysis.
For model NS CPMG 2-site 3D, the M0 matrix was preformed for higher dimensionality in init of target function. The transposes/rolled axis versions was also initiated. Task #7807: Speed-up of dispersion models for clustered analysis.
Swapped the dot product position, when propagating the magnetisation in model NS CPMG 2-site 3D. This it to try to align to same method as in NS R1rho 2-site. Task #7807: Speed-up of dispersion models for clustered analysis.
Lowered the looping in NS CPMG 2-site 3D, by preforming the initial dot product. Task #7807: Speed-up of dispersion models for clustered analysis.
Speeded up NS CPMG 2-site 3D, by preforming the magnetisation. Task #7807: Speed-up of dispersion models for clustered analysis.
Got rid of the inner evolution of the magnetization. If the looping over the number of CPMG elements is given by the index l, and the initial magnetization has been formed, then the number of times for propagation of magnetization is l = power_si_mi_di-1. If the magnetization matrix "Mint" has the index Mint_(i,k) and the evolution matrix has the index Evol_(k,j), i=1, k=7, j=7 then the dot product is given by: Sum_{k=1}^{k} Mint_(1,k) * Evol_(k,j) = D_(1, j). The numpy einsum formula for this would be: einsum('ik,kj -> ij', Mint, Evol). Following evolution will be: Sum_{k=1}^{k} D_(1, j) * Evol_(k,j) = Mint_(1,k) * Evol_(k,j) * Evol_(k,j). We can then realize, that the evolution matrix can be raised to the power l. Evol_P = Evol^l. It will then be: einsum('ik,kj -> ij', Mint, Evol_P). Get which power to raise the matrix to. l = power_si_mi_di-1. Raise the square evolution matrix to the power l. evolution_matrix_T_pwer_i = matrix_power(evolution_matrix_T_i, l), Mint_T_i = dot(Mint_T_i, evolution_matrix_T_pwer_i) or Mint_T_i = einsum('ik,kj -> ij', Mint_T_i, evolution_matrix_T_pwer_i). Task #7807: Speed-up of dispersion models for clustered analysis.
Tried to implement using lib.linear_algebra.matrix_power.square_matrix_power instead of matrix_power from numpy in NS CPMG 2-site 3D. Strangely, then system test: test_hansen_cpmg_data_to_ns_cpmg_2site_3D_full starts to fail. Task #7807: Speed-up of dispersion models for clustered analysis.
Changes to unit test of NS CPMG 2-site 3D. This is after the new initiated M0 matrix in init of target function. Task #7807: Speed-up of dispersion models for clustered analysis.
Double speed in NS CPMG 2-site star, after using numpy.linalg.matrix_power instead of the lib version in relax. Task #7807: Speed-up of dispersion models for clustered analysis.
Triple speed in NS MMQ 2-site, after using numpy.linalg.matrix_power instead of the lib version in relax. Task #7807: Speed-up of dispersion models for clustered analysis.
Small fix for making sure that power is a integer in NS MMQ 2-site. Following system tests was failing: Relax_disp.test_korzhnev_2005_15n_dq_data, Relax_disp.test_korzhnev_2005_15n_sq_data, Relax_disp.test_korzhnev_2005_15n_zq_data, Relax_disp.test_korzhnev_2005_1h_sq_data, Relax_disp.test_korzhnev_2005_all_data, Relax_disp.test_korzhnev_2005_all_data_disp_speed_bug. They should already be integers, but is now solved. Task #7807: Speed-up of dispersion models for clustered analysis.
Comment and spell fixing in NS CPMG 2-site 3D. Task #7807: Speed-up of dispersion models for clustered analysis.
Triple speed in NS MMQ 3-site, after using numpy.linalg.matrix_power instead of the lib version in relax. Task #7807: Speed-up of dispersion models for clustered analysis.
Updated the dispersion model profiling comparison of the disp_spin_speed branch vs. relax-3.2.2. This now includes all dispersion models. This shows the large speed increases in the numeric and MMQ models recently obtained. Note that something went wrong with the NS CPMG 2-site 3D full model for the clustered analysis, most times were around 24 seconds except for the first which was strangely 292 seconds.
Updated the relaxation dispersion model profiling log file for relax version 3.2.2 vs. 3.2.1. This adds the MMQ and 3-site models to the log file. The new information shows that there was a 4.2 times speed up for the MMQ CR72 model between these two relax versions, both for single spins and clustered spins, a much greater improvement than any other of the models.
Removed the now redundant disp_profile_all_3.2.2.table.txt dispersion model profiling table. As the dispersion model profiling master script now covers all dispersion models, the output from this script produces this table exactly. Therefore the end of the log files saved from running this script contains this table.
Initiated lengthy profiling script, that shows that doing square numpy matrix_power on strided data, can speed up the calculation by factor 1.5. The profiling script can quickly be turned into a unit test, and includes small helper functions to calculate how to stride through the data. Task #7807: Speed-up of dispersion models for clustered analysis.
First try to implement function that will calculate the matrix exponential by striding through data. Interestingly, it does not work. These system tests will fail: test_hansen_cpmg_data_to_ns_cpmg_2site_3D, test_hansen_cpmg_data_to_ns_cpmg_2site_3D_full. Task #7807: Speed-up of dispersion models for clustered analysis.
Added matrix_power to the init file in lib/dispersion. Task #7807: Speed-up of dispersion models for clustered analysis.
Deleted the printout in dep_check. The printouts are only used for the essential packages before calling sys.exit(). Task #7807: Speed-up of dispersion models for clustered analysis.
Added the missing "self.num_exp" to target function. Testing on older system, this was failing the system test. It is a wonder how these lines in __init__ could be performed without this.
Fix for unit test passing on old numpy systems. The error was: ValueError: setting an array element with a sequence. Task #7807: Speed-up of dispersion models for clustered analysis.
Expanded the dispersion target function class documentation. The NE, NS, NM, NO, and ND notation is now explained.
Added Ti and NT to the dispersion target function class documentation.
Slight speed up of the B14 and B14 full dispersion models by minimising repetitive maths.
Initial try to write up a 2x2 matrix by closed form. Task #7807: Speed-up of dispersion models for clustered analysis.
Made the validation check in profiling of matrix_power check all values. Task #7807: Speed-up of dispersion models for clustered analysis.
Replaced all self.spins with self.NS in target function. Task #7807: Speed-up of dispersion models for clustered analysis.
Replaced all self.num_exp with self.NE in target function. Task #7807: Speed-up of dispersion models for clustered analysis.
Replaced all self.num_frq with self.NM in target function. Task #7807: Speed-up of dispersion models for clustered analysis.
A very small speed up to the CR72 dispersion models by minimising repetitive maths operations. The k_BA and k_AB rates are used to simplify the Psi calculation, dropping from 3 to 2 multiplications and removing a squaring operation. The Dpos and Dneg value calculations have been simplified to drop one multiplication operation. And the calculation of eta_scale / cpmg_frqs now only occurs once rather than twice.
Removal of a tonne of unused imports in the lib.dispersion package. These were identified using the command "pylint * --disable=all --enable=unused-import".
A very small speed up to the MMQ CR72 dispersion model by minimising repetitive maths operations. This matches the recent change for the CR72 model, though the Psi calculation was already using the fast form.
Created a master profiling script for comparing the speed between different dispersion models. This is similar to the disp_profile_all.py script except it only operates on a single relax version. The output is then simply the timings, with statistics, of the calculation time for 100 function calls for 100 spins (either 10,000 function calls for single spins or 100 function calls for the cluster of 100 spins). The output of the script for the current disp_spin_speed branch code has also been added.
Critical fix for the recalculation of tau cpmg, when plotting for numerical models. The interpolated dispersion points with tau_cpmg was calculated with frq, instead of cpmg_frq. Task #7807: Speed-up of dispersion models for clustered analysis.
The new dispersion model profiling master script now includes links to the relax wiki. The models are no longer presented by name but rather by the relax wiki links for each model (see Category:Relaxation dispersion analysis for all these links). This is to improve the Google rank of the relax wiki, as these links may appear in a number of locations.
Removal of many unused imports in the disp_spin_speed branch. These were detected using the devel_scripts/find_unused_imports.py script which uses pylint to find all unused imports. The false positives also present in the trunk were ignored.
Code validation of lib/dispersion/b14.py. Task #7807: Speed-up of dispersion models for clustered analysis.
Code validation of lib/dispersion/cr72.py. Task #7807: Speed-up of dispersion models for clustered analysis.
Code validation of lib/dispersion/dpl94.py. Task #7807: Speed-up of dispersion models for clustered analysis.
Code validation of lib/dispersion/lm63_3site.py. Task #7807: Speed-up of dispersion models for clustered analysis.
Code validation of lib/dispersion/lm63.py. Task #7807: Speed-up of dispersion models for clustered analysis.
Code validation of lib/dispersion/m61b.py. Task #7807: Speed-up of dispersion models for clustered analysis.
Code validation of lib/dispersion/m61.py. Task #7807: Speed-up of dispersion models for clustered analysis.
Code validation of lib/dispersion/matrix_exponential. Task #7807: Speed-up of dispersion models for clustered analysis.
Code validation of lib/dispersion/mp05.py. Task #7807: Speed-up of dispersion models for clustered analysis.
Code validation of lib/dispersion/ns_cpmg_2site_expanded.py. Task #7807: Speed-up of dispersion models for clustered analysis.
Code validation of lib/dispersion/ns_cpmg_2site_star.py. Task #7807: Speed-up of dispersion models for clustered analysis.
Code validation of lib/dispersion/ns_mmq_2site.py. Task #7807: Speed-up of dispersion models for clustered analysis.
Code validation of lib/dispersion/ns_mmq_3site.py. Task #7807: Speed-up of dispersion models for clustered analysis.
Code validation of lib/dispersion/ns_r1rho_2site.py. Task #7807: Speed-up of dispersion models for clustered analysis.
Code validation of lib/dispersion/ns_r1rho_3site.py. Task #7807: Speed-up of dispersion models for clustered analysis.
Code validation of lib/dispersion/tap03.py. Task #7807: Speed-up of dispersion models for clustered analysis.
Code validation of lib/dispersion/tp02.py. Task #7807: Speed-up of dispersion models for clustered analysis.
Code validation of lib/dispersion/two_point.py. Task #7807: Speed-up of dispersion models for clustered analysis.
Code validation of target_functions/relax_disp.py. Task #7807: Speed-up of dispersion models for clustered analysis.
For model NS MMQ 3-site, moved the parameter conversion of Δω_AB from target function to lib function. Task #7807: Speed-up of dispersion models for clustered analysis.
Removed chi sum initialisation in func_ns_mmq_2site() as this is not used. Task #7807: Speed-up of dispersion models for clustered analysis.
Documentation fix for the get_back_calc() function in target_function/relax_disp.py. Task #7807: Speed-up of dispersion models for clustered analysis.
Removed unnecessary repetitive calculation of k_ex² in model DPL94. Task #7807: Speed-up of dispersion models for clustered analysis.
API documentation fixes, where a "\" is the last character on the line. There should be a space " ", ending this character. Task #7807: Speed-up of dispersion models for clustered analysis.
Updated the minfx version number to 1.0.9 in the release checklist document. This as of yet unreleased version contains an important fix for parallelised grid searches when the number of increments is set to one (i.e. a preset parameter).
Fix for the _prompt.test_align_tensor.Test_align_tensor.test_init_argfail_params unit test. As the alignment tensor can now be initialised as None, the None value can be accepted and a different RelaxError is raised when the params argument is incorrectly supplied.
Added a new set of icons for use with the minimisation user functions. These are of the Rosenbrock function and are much better suited for small icons than the current OpenDX 3D isosurface plots. The matplotlib figure originates from public domain code at http://commons.wikimedia.org/wiki/File:Rosenbrock_function.svg.
Redesign of the optimisation user functions calculate, grid_search, and minimise. In preparation for expanding the number of optimisation user functions, these three current user functions have been shifted into the new minimise user function class. The calc user function is now accessed as minimise.calculate. The grid search as minimise.grid_search. And minimisation is via the minimise.execute user function. The icon used for the new user function class is the Rosenbrock function or the banana optimisation problem. As this is such a radical change, a huge number of changes in the relax source code, the sample scripts, the user manual, and the test suite were required.
Created the new minimise.grid_zoom user function. This allows the grid zoom level to be set. The value is stored in the current data pipe and will be used later by the minimise.grid_search user function.
The minimise.grid_zoom user function now uses the zoom-in Oxygen icon.
Created the Relax_fit.test_zooming_grid_search system test. This will be used to test the implementation of the zooming grid search. The relaxation curve-fitting analysis should be one of the fastest for testing this.
Added the print_model_title() method to the specific analysis base API class. This will be used to format and print out the information returned by the model_info() API method.
Implemented the print_model_title() specific analysis API method for the dispersion analysis.
Modified the specific analysis API _model_loop_spin() common method. This now additionally returns the spin ID string to allow the corresponding spin container to be identified.
Implemented the specific analysis API common method _print_model_title_spin(). This is for the corresponding _model_loop_spin() method. It can be aliased in the specific analyses to provide the print_model_title() API method.
Aliased the _print_model_title_spin() specific analysis API common method in a few analyses. This provides the print_model_title() API method for the J(ω) mapping, consistency testing, and relaxation curve fitting analyses.
Updated all the specific analysis methods affected by the _model_info_spin() API method change. This is for the change whereby the common API method now returns the spin ID string as well.
Implemented get_param_names() and get_param_values() for the relaxation curve-fitting analysis. These are part of the specific analysis API.
Created the specific analysis API return_parameter_object() function. This is used by the non-specific analysis code to obtain the parameter object (a singleton object). It will allow for more direct access to the parameter information.
Created the parameter object infrastructure for adding the grid search lower and upper bounds. The _add() method now accepts the grid_lower and grid_upper keyword arguments, which can be either values or functions. These are then stored in the _grid_lower and _grid_upper class dictionaries. The public methods grid_lower() and grid_upper() have been added to return the value corresponding to the given parameter.
Modified the specific analysis parameter object grid_lower() and grid_upper() methods. These now accept the model information from the model_loop() API method and send that into an grid lower and upper functions. These functions will require the information to pull out the correct spin, spin cluster, or other information from the current data pipe to determine what the bounds should be.
Implemented infrastructure in the grid_search user function in preparation for the zooming grid. The grid search backend now calls the new grid_bounds() function. This takes the lower and upper bounds as arguments, uses the specific API to determine the per-model parameter grid search bounds, and then returns a per model list of lower and upper bounds. The specific API get_param_names() and get_param_values() are called to obtain the current model parameter names and values, and then the parameter names and model info are used in the new parameter object grid_lower() and grid_upper() methods to obtain the bounds. This shifts all of the grid search bounds logic out of the specific analyses and into the grid search backend, so it should allow the specific analysis code to be simplified.
More modifications of the minimise.grid_search user function backend. The grid_bounds() function has been renamed to grid_setup(), and it now accepts and processes the inc user function argument. The error checking code of the relaxation curve-fitting grid_search_setup() optimisation function has been shifted into this analysis independent grid_setup() function to shift the minimise.grid_search user function error checking out of the specific analyses. The function now scales the parameter bounds, using the yet-to-be implemented scaling() method of the parameter object. And the grid search increments are converted into a per-model list of lists.
Created the parameter object infrastructure for registering parameter scalings. The _add() method now accepts the scaling keyword argument, which can be either a value or function. This is then stored in the _scaling dictionary. The public method scaling() has been added to return the scaling factor corresponding to the given parameter.
Modified the analysis specific API optimisation method. The base calculate(), grid_search() and minimise() methods now all accept the scaling_matrix argument, and the minimise() scaling argument has been removed. This scaling_matrix argument should be a per-model list of scaling matrices. To handle the change, the pipe_control.minimise.assemble_scaling_matrix() function has been created. This uses the new parameter object scaling values to create the list of scaling matrices. This will in the end replace all of the analysis specific assemble_scaling_matrix() functions and simplify their optimisation code paths.
Changed the order of operations in the minimisation user function backends. The specific analysis API overfit_deselect() method needs to be called before any grid bounds, increments, or the scaling matrices are assembled. This is for the cases when the grid bounds or scaling factors are functions rather than values.
Converted the relaxation curve-fitting analysis to the new grid bounds and scaling factor design. The parameter object now registers the grid bounds and scaling factors for all of the curve-fitting parameters. This includes three functions i_scaling(), i0() and iinf() in the specific_analyses.relax_fit.parameter_object module for calculating some of these values. The specific_analyses.relax_fit.parameters.assemble_scaling_matrix() function has been deleted as this is now provided by the upstream code in pipe_control.minimise. And the API methods grid_search() and minimise() has been modified to accept the list of scaling matrices. As the grid bounds and increments are now handled by the upstream pipe_control.minimise.grid_setup() function, the specific_analyses.relax_fit.optimisation.grid_search_setup() function was redundant and was deleted.
Created the consistency testing specific API method get_param_names(). This is now required for the minimise.calculate user function, specifically for the analysis independent assemble_scaling_matrix() function. The get_param_names() method simply returns the fixed list of parameter names.
Standardisation of the specific analysis API with respect to the model_loop() and base_data_loop(). The model information arguments for the data returned by model_loop(), and the data arguments for the data arguments for the data returned by base_data_loop() have been standardised throughout the API.
Epydoc parameter order rearrangement in the specific analysis API base class.
Updated the specific analysis API common methods for the recent model_info argument changes.
Updated all of the specific API calculate() methods to accept the scaling_matrix argument. The list of per-model scaling matrices is now created independently of the analysis type by the pipe_control.minimise methods for the minimise.calculate, minimise.grid_search and minimise.execute user functions and sent into the specific analysis backend.
Updated all of the specific API grid_search() methods to accept the scaling_matrix argument. The list of per-model scaling matrices is now created independently of the analysis type by the pipe_control.minimise methods for the minimise.calculate, minimise.grid_search and minimise.execute user functions and sent into the specific analysis backend. The argument is also passed into the minimise() API method from the grid_search() method when that is used.
Updated all of the specific API minimise() methods to accept the scaling_matrix argument. The list of per-model scaling matrices is now created independently of the analysis type by the pipe_control.minimise methods for the minimise.calculate, minimise.grid_search and minimise.execute user functions and sent into the specific analysis backend.
Fix for the Monte Carlo simulations for the model_info argument changes in the specific API.
Fixes for the consistency testing and J(ω) mapping calculate() methods. This is for the changes to the data_init() specific analysis API method.
More fixes for the Monte Carlo simulations for the model_info argument changes in the specific API.
Updated all of the data_init() specific API calls where the spin ID is expected.
Fixes for the _data_init_spin() specific API common method. The data returned from _base_data_loop_spin() is just the spin ID, the spin container is not included.
Updated the eliminate user function backend to work with the model_info argument changes in the specific API.
The new pipe_control.minimise module functions can now handle models with no parameters. The new assemble_scaling_matrix() and grid_setup() functions will now handle models with no parameters, as this is required for the relaxation dispersion analysis.
More fixes for the eliminate user function backend. This is for the model_info argument changes in the specific API.
Fixes for the grid search backend for a recent breakage and expansion of its capabilities. The user supplied lower and upper bounds for the grid search were no longer being scaled via the scaling matrix. In addition, the code has been refactored to be simpler and more flexible. The user can now supply just the lower or just the upper bounds and the grid search will work.
The grid search setup function now prints out the grid search bounds to be used. This is in the pipe_control.minimise.grid_setup() function, hence it is analysis independent. This is useful feedback for the user to know what the grid search is doing. And it will be even more useful for the zooming grid search to understand what is happening.
The grid search setup printout now also included the number of increments for each parameter.
Modified the new print_model_title() specific analysis API method. This now accepts the prefix argument for creating different titles independently of the specific analysis.
The grid search setup function now uses the prefix argument to the print_model_title() API function. This is simply set to 'Grid search setup:'.
The relaxation dispersion API now uses the MODEL_R2EFF variable for identifying the R2eff model.
Changes to the minimise.grid_search user function frontend. The Boolean constraints argument has been shifted to the end, and empty lines have been removed.
Epydoc docstring fixes for the keyword arguments of the pipe_control.minimise module.
Shifted the constraints Boolean argument to the end of the grid_search() function argument list.
Major change to the grid_search user function. The minimise.grid_search user function now accepts the skip_preset flag. When True, the grid search will skip any parameters with a preset value. This allows the user to set parameters via the value.set user function and then have these parameters skipped in the grid search. The new skip_preset argument is passed into the pipe_control.minimise.grid_setup() function in the backend. This then sets both the grid lower and upper bounds to the preset parameter value and sets the number of increments to 1 for that parameter so that it is essentially skipped in the grid search.
Small change to the table printed out during the minimise.grid_search setup.
Fix for the skipping of preset parameters in the grid search. Dictionary and list type parameters are now handled correctly.
Converted the relaxation dispersion analysis to the new grid bounds and scaling factor design. The parameter object now registers the grid bounds and scaling factors for all of the dispersion parameters. This includes the functions dw_lower(), dwH_lower(), pA_lower() and i0_upper() in the specific_analyses.relax_disp.parameter_object module for calculating some of these values. The specific_analyses.relax_disp.parameters.assemble_scaling_matrix() function has been deleted as this is now provided by the upstream code in pipe_control.minimise. And the API methods grid_search() and minimise() has been modified to accept the list of scaling matrices. As the grid bounds and increments are now handled by the upstream pipe_control.minimise.grid_setup() function, the specific_analyses.relax_disp.optimisation.grid_search_setup() function was redundant and was deleted. The specific_analyses.relax_disp.parameters.get_param_names() function was also modified with the full argument added, to allow either the base parameter names or an augmented form with the dictionary key for presenting to the user to be returned. Importantly to allow the changes to be operational, the model_loop() API method was redesigned so that, for the R2eff base model, the individual spins rather than spin clusters will be looped over. This allows the specific_analyses.relax_disp.optimisation.minimise_r2eff() function to continue to operate correctly.
Implemented the J(ω) mapping analysis get_param_names() API method. This simply returns the hardcoded list of 3 parameters of the model, and allows the minimise.calculate user function to operate.
Updated the _print_model_title_spin() specific API common method. This now accepts the prefix argument and adds this to the title.
The minimise.grid_search user function can now properly handle preset values of NaN. This occurs when the parameter vector contains values of None due to the parameter not being set and then the Python list being converted to a numpy array. The value of NaN is now caught and the parameter is no longer identified as being preset.
Fixes for the relaxation curve-fitting grid search. The parameters which are not set are no longer defaulting to 0.0. This means that the parameter vector will sometimes contain NaN values, but this is important for the correct operation of the new minimise.grid_search user function backend.
Updated the NOE analysis to handle the changes for the minimise.calculate user function. This now requires the model_loop() and get_param_names() API methods to be implemented. The first is provided by the API common _model_loop_spin() method and the second simply returns a list of the single 'noe' parameter.
Created the _print_model_title_global() specific analysis API method. This is to be paired with the _model_loop_single_global() API method and it simply prints out the prefix as the title.
Created the specific analysis parameter object _add_align_tensor() method. When called by a specific analysis, this will add the [Axx, Ayy, Axy, Axz, Ayz] parameters to the corresponding parameter object.
Deleted the lib.optimisation module. The checks in the single test_grid_ops() function are implemented in the pipe_control.minimise.grid_setup() function and are now redundant.
Removed the import of the now deleted lib.optimisation module from the model-free analysis.
Converted the N-state model analysis to the new grid bounds and scaling factor design. The parameter object now registers the grid bounds and scaling factors for all of the N-state model parameters. The specific_analyses.n_state_model.parameters.assemble_scaling_matrix() function has been deleted as this is now provided by the upstream code in pipe_control.minimise. And the API methods grid_search() and minimise() has been modified to accept the list of scaling matrices. In addition, all of the lower bounds defined in the grid_search() API method have been deleted as this is now in the parameter object. The new API function print_model_title() has been aliased from _print_model_title_global(). And the get_param_names() and get_param_values() API methods have been implemented.
The grid search upper and lower bound functions now must accept the incs argument. For a few analyses, the number of grid search increments are used to remove the end point of the grid, to remove duplicate points due to the circular nature of angles. Therefore the parameter object grid_lower() and grid_upper() methods now send the grid increment number for each parameter into all grid bound determining functions. The relaxation dispersion and curve-fitting analyses have been updated for the change.
Converted the frame order analysis to the new grid bounds and scaling factor design. The parameter object now registers the grid bounds and scaling factors for all of the dispersion parameters. This includes the functions angle_upper_excluding_bound(), axis_alpha_upper(), cone_angle_lower(), cone_angle_upper(), pivot_grid_bound(), pivot_x_lower(), pivot_x_upper(), pivot_y_lower(), pivot_y_upper(), pivot_z_lower(), and pivot_z_upper() in the specific_analyses.frame_order.parameter_object module for calculating some of these values. The specific_analyses.frame_order.parameters.assemble_scaling_matrix() function has been deleted as this is now provided by the upstream code in pipe_control.minimise. And the API methods grid_search() and minimise() has been modified to accept the list of scaling matrices. As the grid bounds and increments are now handled by the upstream pipe_control.minimise.grid_setup() function, the setup and error checking code in the grid_search() API method was redundant and was deleted.
Modified all calls to the parameter object _add() base class method. These are now all spread across multiple lines, with each argument on a separate line. This is for easier maintenance of the specific analysis parameters, as the code is now much cleaner and argument changes will only have diffs for that argument. It is also visually easier to see all the settings for each parameter.
Fix for the grid search setup printout when parameters are preset.
Changes to the diffusion tensor initialisation in the model-free auto-analysis. The values of the tensor are now initialised to None. This is to allow for the new grid search preset flag which defaults to True, setting the values to None indicates that a grid search should be performed.
The diffusion_tensor.init user function can now set initial tensor parameter values of None. This is to allow for the new grid search preset flag. Therefore allowing the values to be None allows for a grid search to be performed by default.
Created two new model-free system tests. These are Mf.test_m0_grid_with_grid_search and Mf.test_m0_grid_vs_m1_with_grid_search. Their aim is to better test the grid search in a model-free analysis when parameters are preset.
Converted the model-free analysis to the new grid bounds and scaling factor design. The parameter object now registers the grid bounds and scaling factors for all of the model-free parameters. This includes the functions rex_scaling() and rex_upper() in the specific_analyses.model_free.parameter_object module for calculating some of these values. The base parameter object has also been updated as that is where the diffusion parameters are defined. Here the da_lower() and da_upper() have been defined to handle the different Da value constraints. The specific_analyses.model_free.parameters.assemble_scaling_matrix() function has been deleted as this is now provided by the upstream code in pipe_control.minimise. And the API methods grid_search() and minimise() has been modified to accept the list of scaling matrices. As the grid bounds and increments are now handled by the upstream pipe_control.minimise.grid_setup() function, the grid_search_config(), grid_search_diff_bounds() and grid_search_spin_bounds() functions in the specific_analyses.model_free.optimisation module were redundant and were deleted. The new API function print_model_title() has been implemented to handle the grid search setup printouts.
Modified the pipe_control.minimise.grid_setup() function for when no parameters are present. For the current version of minfx to function correctly (1.0.8), the lower, upper and inc values should be set to [] rather than None.
Fix for the lib.arg_check.is_num_or_num_tuple(). When the can_be_none flag is set to True, the tuple of None values is now considered valid. This enable the diffusion_tensor.init user function to accept the spheroid tensor values of (None, None, None, None), and the ellipsoid tensor values as a tuple of 6 None.
Fix for the _prompt.test_diffusion_tensor.Test_diffusion_tensor.test_init_argfail_params unit test. As the diffusion tensor can now be initialised as None, the None value can be accepted and a different RelaxError is raised when the params argument is incorrectly supplied.
Modified the behaviour of the parameter object units() method. If the unit is set to the default of None, this method will now return an empty string instead of None.
The rx parameter of the relaxation curve-fitting analysis now has 'rad.s^-1' units defined.
Implemented the zooming grid search. If the zoom level is set to any value other than 0, then the grid width will be divided by 2^zoom_level and centred at the current parameter values. If the new grid is outside of the bounds of the original grid, the entire grid will be translated so that it lies entirely within the original.
Modified the zooming grid search algorithm. If the zoom level is negative, hence the grid will be larger than the original, the checks that the grid is within the original are no longer active.
Changed the minimise.grid_zoom user function. The zoom level can now be any floating point number or integer, including negative values. The user function docstring has been significantly expanded to explain the entire zooming grid search concept.
Alphabetical ordering of the minimisation user functions in the user_functions.minimisation module.
Large expansion of the minimise.grid_search user function documentation. The previous documentation was essentially non-existent.
Expanded the minimise.grid_zoom user function documentation. A few sentences about the limitations of the algorithm have been added.
Completed the Relax_fit.test_zooming_grid_search system test. Now only a single spin is optimised. The zooming levels increase in integer increments from 0 to 50 so that the final zoomed grid is insanely small (as the curve-fitting C modules are incredibly fast, this test is nevertheless relatively quick). The final zooming grid search parameter values are checked to see if they are the same as those optimised in the Relax_fit.test_curve_fitting_height system test to demonstrate the success of the algorithm.
Modified the grid search upper bounds functions for the relaxation curve-fitting. This is for both the exponential relaxation curve-fitting analysis and the same fitting in the dispersion analysis. The intensity values are doubled and then rounded to the next order. This ensures that I₀ and I_∞ will be within the grid bounds. Hence the zooming grid search can be used for these curves.
Expanded the documentation for the minimise.calculate user function. This now explains the dual operations of the user function.
Fixes for some relaxation dispersion system tests not converted to the new optimisation user functions. Minimisation is now via the minimise.execute user function, which used to be the minimise user function.
Added a 128x128 pixel version of the zoom-in Oxygen icon. This icon size is not available in the repository located at svn://anonsvn.kde.org/home/kde/trunk/kdesupport/oxygen-icons. Therefore the scalable/actions/small/48x48/zoom-in.svgz file was copied and then exported into a 128x128 PNG, and finally converted to a Gzipped EPS file for the relax manual.
The frame order grid search bound functions can now handle increment values of None or 1. These cases are now caught and the full lower or upper bound is now returned.
More even spacing for the frame order grid search. This is for the parameters which exclude end points in the grid search, as these excluded points do not decrease the number of increments searched over.
Even more even spacing for the frame order grid search. This is for the parameters which exclude end points in the grid search, as these excluded points do not decrease the number of increments searched over. This fixes the algorithm for all of the bounds.
Improved the logic for skipping parameters in the grid search. The logic is also fully explained in the user function documentation.
Removal of all unused imports. These were identified using the devel_scripts/find_unused_imports.py script.
Reverted the deletion of the Relax_disp.test_hansen_cpmg_data_to_lm63_3site system test which occurred in relax 3.2.3. See the thread at http://thread.gmane.org/gmane.science.nmr.relax.scm/21774/focus=6300 for the request that this deletion be reverted. This is the only system test for the LM63 3-site dispersion model using real data. Having this test allows for better coverage of the code.
Updated the Relax_disp.test_hansen_cpmg_data_to_lm63_3site system test. This is for the changes to the optimisation user functions.
Updated the checks in the Relax_disp.test_hansen_cpmg_data_to_lm63_3site system test. The values were incorrect due to a bug in relax and a non-optimal minfx setting (https://gna.org/bugs/?22210 and https://gna.org/bugs/?22211).
Fix for a fatal bug for the prompt UI on MS Windows. The improvements in the tab completion support for the prompt UI on Mac OS X systems was fatal for certain Python readline modules on MS Windows, as readline.__doc__ can be None. This is now correctly handled.
Decreased the precision the Relax_disp.test_hansen_cpmg_data_to_lm63_3site system test. This is to allow the test to pass on Mac OS X systems.
Unit test fix for Mac OS X. This is for the test_ns_mmq_2site_korzhnev_2005_15n_dq_data_complex128 test of test_suite.unit_tests._lib._dispersion.test_matrix_exponential.Test_matrix_exponential. The tests no longer check for exact values, but use the assertAlmostEqual() calls instead.
Deleted the ancient optimisation_testing.py development script, as this no longer works and is of no use.
Implemented the pipe_control.mol_res_spin.format_info_full() function. This follows from http://thread.gmane.org/gmane.science.nmr.relax.scm/22522/focus=6534. This is a verbose representation of the spin information which can be used for presenting to the user. Functions for shorter string versions will also be of great use, for example as described by Troels at http://thread.gmane.org/gmane.science.nmr.relax.scm/22522/focus=6535.
Created a unit test for the pipe_control.mol_res_spin.format_info_full() function. This comprehensive test covers all input argument combinations.
Changed the behaviour of the pipe_control.structure.mass.pipe_centre_of_mass() function. This function returns the CoM and optionally the mass of the structural data loaded into the current data pipe. However it was matching the structural data to the molecule-residue-spin data structure and skipping spins that were deselected. This illogical deselection part has been eliminated, as spins can be deselected for various analysis purposes and this should not change the CoM. The deletion also significantly speeds up the function.
Added Andy Baldwin's 2013 R_1ρ relaxation dispersion model (BK13) to the manual. The model has been added to the table of dispersion models and to the dispersion software comparison table of the dispersion chapter of the manual. The citation has also been added to the bibliography.
The BK13 dispersion model is now properly added to the software comparison table.
Added the 'BK13' and 'BK13 full' dispersion models to the to do section of the manual.
Standardisation of the author names in the bibliography of the relax manual.
Added links for the BK13 model to https://gna.org/support/?3155 in the manual.
Expansion of the 'to do' section of the dispersion chapter of the manual.
Editing of the 'to do' section of the dispersion chapter of the manual.
Split out the interpolating in specific_analyses.relax_disp.data.plot_disp_curves() into separate function. This is to prepare for a interpolating function for spin-lock offset rather than spin-lock field strength for R_1ρ models. Sr #3124: Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff. Sr #3138: Interpolating θ through spin-lock offset Ω, rather than spin-lock field strength ω₁.
Split out the looping over frequency and offset into its own function, in function of specific_analysis.relax_disp.data.plot_disp_curves(). Sr #3124: Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff. Sr #3138: Interpolating θ through spin-lock offset Ω, rather than spin-lock field strength ω₁.
Split out the writing of dispersion graph files in specific_analyses.relax_disp.data.plot_disp_curves(). This is to prepare for a stand-alone function to plot R_1ρ graphs, interpolating θ through spin-lock offset rather than spin-lock field strength. Sr #3124: Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff. Sr #3138: Interpolating θ through spin-lock offset Ω, rather than spin-lock field strength ω₁.
Fix for function calling and default values of None in sub-plotting functions. Sr #3124: Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff. Sr #3138: Interpolating θ through spin-lock offset Ω, rather than spin-lock field strength ω₁.
Large extension of specific_analyses.relax_disp.data(), by adding several helper plotting functions. This is to prepare for plotting R_1ρ/R₂ as function of effective field in rotating frame: ω_eff. R₂ = R_1ρ / sin²(θ) - R₁ / tan²(θ) = (R_1ρ - R₁ * cos²(θ) ) / sin²(θ). Sr #3124: Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff. Sr #3138: Interpolating θ through spin-lock offset Ω, rather than spin-lock field strength ω₁.
Extended specific_analyses.relax_disp.optimisation.back_calc_r2eff() to handle interpolated spin-lock offset values. Sr #3124: Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff. Sr #3138: Interpolating θ through spin-lock offset Ω, rather than spin-lock field strength ω₁.
Removed a wrong adding of empty offset dimension in the get_back_calc() function of target_functions.relax_disp(). Sr #3124: Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff. Sr #3138: Interpolating θ through spin-lock offset Ω, rather than spin-lock field strength ω₁.
Added the back calculated R₂ as function of effective field in rotating frame: ω_eff. R_1ρ/R₂ is defined as: R₂ = R_1ρ / sin²(θ) - R₁ / tan²(θ) = (R_1ρ - R₁ * cos²(θ) ) / sin²(θ). This is described more at: http://wiki.nmr-relax.com/DPL94#Equation_-_re-writed_forms. Sr #3124: Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff. Sr #3138: Interpolating θ through spin-lock offset Ω, rather than spin-lock field strength ω₁.
Added an intermediate attempt to show the back calculated data in the graph for R_1ρ/R₂ as function of the effective field in rotating frame: ω_eff. The graph is aiming for the representation of Figure 2 in Kjaergaard et al 2013. (http://dx.doi.org/10.1021/bi4001062). The figure can be seen at https://gna.org/support/download.php?file_id=20208. It becomes clear, that it is not necessary interpolate through the spin-lock offset, but it is sufficient to interpolate through the spin-lock field strengths. The necessary step was the extraction of the effective field in rotating frame, ω_eff. In earlier attempt is shown at: http://wiki.nmr-relax.com/File:Matplotlib_52_N_R1_rho_R2eff_w_eff.png This though show lines for 6 offset values. The question is how to show the single line of interpolation. Sr #3124: Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff. Sr #3138: Interpolating θ through spin-lock offset Ω, rather than spin-lock field strength ω₁.
Added NMR library function to convert the given frequency from rad/s to ppm units. Sr #3124: Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff. Sr #3138: Interpolating θ through spin-lock offset Ω, rather than spin-lock field strength ω₁.
Hard-coded restriction of R_1ρ extra plotting to model DPL94, TP02, TAP03, MP05, NS R1rho 2-site. Sr #3124: Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff. Sr #3138: Interpolating θ through spin-lock offset Ω, rather than spin-lock field strength ω₁.
Fix for sending the correct data structures to target function, and fix for the spin index which is always zero in graph production. Sr #3124: Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff. Sr #3138: Interpolating θ through spin-lock offset Ω, rather than spin-lock field strength ω₁.
Moved the file_name creation out of the interpolate function, to make it a general function for interpolating. Sr #3124: Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff. Sr #3138: Interpolating θ through spin-lock offset Ω, rather than spin-lock field strength ω₁.
Made both interpolation functions of the spin-lock field strength and spin-lock offset return the offset data. This is make it possible to switch between the interpolating functions, when plotting R_1ρ graphs. This is necessary to produce the R₂ as function of effective field in rotating frame ω_eff, and to produce R_1ρ as function of θ, when ramping the spin-lock offset. These graphs can be seen at: http://wiki.nmr-relax.com/Matplotlib_DPL94_R1rho_R2eff. Sr #3124: Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff. Sr #3138: Interpolating θ through spin-lock offset Ω, rather than spin-lock field strength ω₁.
Changed interpolation function from offset to spin lock field strength, to plot R_1ρ/R₂ as function of effective field. Sr #3124: Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff. Sr #3138: Interpolating θ through spin-lock offset Ω, rather than spin-lock field strength ω₁.
Improved axis label for plotting R_1ρ/R₂ as function of effective field ω_eff. Sr #3124: Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff. Sr #3138: Interpolating θ through spin-lock offset Ω, rather than spin-lock field strength ω₁.
Added sub-title to the plot of R_1ρ/R₂ as function of effective field. This is to add information about how the effective field has been interpolated. Sr #3124: Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff. Sr #3138: Interpolating θ through spin-lock offset Ω, rather than spin-lock field strength ω₁.
Added functionality to plot R_1ρ/R₂ as function of effective field ω_eff, for the R2eff model. Also renamed a function, to better reflect is functionality. The hard-coding of which models to plot, has been removed. If the exp-type is R_1ρ, then the plotting will commence. Sr #3124: Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff. Sr #3138: Interpolating θ through spin-lock offset Ω, rather than spin-lock field strength ω₁.
Added the spin specific residue name and spin_id to the title of the dispersion plots. This is handy, since it is often of interest to have this information at hand, when looking through many graphs. Sr #3124: Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff. Sr #3138: Interpolating θ through spin-lock offset Ω, rather than spin-lock field strength ω₁.
Renamed and improved epydoc information for interpolating function for dispersion values. Sr #3124: Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff. Sr #3138: Interpolating θ through spin-lock offset Ω, rather than spin-lock field strength ω₁.
Renamed the interpolating function for offset, and improved the epydoc information. Sr #3124: Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff. Sr #3138: Interpolating θ through spin-lock offset Ω, rather than spin-lock field strength ω₁.
Corrected the epydoc information for the return_offset_data() function in specific_analyses.relax_disp.data. The function has been extended to return more data. Sr #3124: Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff. Sr #3138: Interpolating θ through spin-lock offset Ω, rather than spin-lock field strength ω₁.
Renamed function to represent the functionality of returning data in correct xmgrace form. Also improved the epydoc information, for the return of values. Sr #3124: Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff. Sr #3138: Interpolating θ through spin-lock offset Ω, rather than spin-lock field strength ω₁.
Renamed the other function to represent the functionality of returning data in correct xmgrace form. Also improved the epydoc information, for the return of values. Sr #3124: Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff. Sr #3138: Interpolating θ through spin-lock offset Ω, rather than spin-lock field strength ω₁.
Added function to calculate rotating frame parameters for lib/nmr.py. This function is called several times in specific_analyses/relax_disp/data.py by plotting functions. Sr #3124: Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff. Sr #3138: Interpolating θ through spin-lock offset Ω, rather than spin-lock field strength ω₁.
Replaced repeated calculation of rotating frame parameters to use function in lib/nmr.py. Sr #3124: Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff. Sr #3138: Interpolating θ through spin-lock offset Ω, rather than spin-lock field strength ω₁.
Skip production of plotting R_1ρ/R₂ as function of effective field ω_eff, when spin.isotope is not present. This can happen when it is 'exp_fit' model curve fitting. Sr #3124: Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff. Sr #3138: Interpolating θ through spin-lock offset Ω, rather than spin-lock field strength ω₁.
Added functionality to function to accept how the first part of the filename is formed. This is to prepare to reuse the same plotting function. Sr #3124: Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff. Sr #3138: Interpolating θ through spin-lock offset Ω, rather than spin-lock field strength ω₁.
Renamed plotting sub function, to accept different file name arguments, and X-axis arguments. This is to reuse the sub-plot function to plot against different X-axis. Added plot of R_1ρ as function of θ, where interpolated against spin-lock field strength. Sr #3124: Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff. Sr #3138: Interpolating θ through spin-lock offset Ω, rather than spin-lock field strength ω₁.
Prepared flag, to tell which data type to interpolate through. Sr #3124: Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff. Sr #3138: Interpolating θ through spin-lock offset Ω, rather than spin-lock field strength ω₁.
Preparation to interpolate through the offset to plot R_1ρ as function of θ, interpolated through spin-lock offset. Sr #3124: Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff. Sr #3138: Interpolating θ through spin-lock offset Ω, rather than spin-lock field strength ω₁.
Added graph functionality, to plot R_1ρ as function of θ, when spin-lock offset is interpolated. Sr #3124: Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff. Sr #3138: Interpolating θ through spin-lock offset Ω, rather than spin-lock field strength ω₁.
Ensured production of plotting R_1ρ/R₂ as function of effective field ω_eff, when spin.isotope is not present. The offset in radians would be set to 0.0 instead. This can happen when it is 'exp_fit' model curve fitting. Sr #3124: Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff. Sr #3138: Interpolating θ through spin-lock offset Ω, rather than spin-lock field strength ω₁.
Added function to return spin info, and a function to return a spin string for graphs. Sr #3124: Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff. Sr #3138: Interpolating θ through spin-lock offset Ω, rather than spin-lock field strength ω₁.
Replaced the spin info string in the title of graphs, with the new function method. Sr #3124: Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff. Sr #3138: Interpolating θ through spin-lock offset Ω, rather than spin-lock field strength ω₁.
Added keywords to be used to backend function of plot_disp_curves. The keyword 'y_axis', determine which y data to be plotted on this axis. The keyword 'x_axis', determine which x data to be plotted on this axis. The keyword 'extend_hz' to determine how far to extend interpolated CPMG frequency or spin-lock field strenght. The keyword 'extend_ppm' to determine how far to extend interpolated spin-lock offsets. The keyword 'interpolate' to determine to interpolate dispersion points, or offset. Sr #3124: Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff. Sr #3138: Interpolating θ through spin-lock offset Ω, rather than spin-lock field strength ω₁.
Made the plotting function uniform into accepting both CPMG and R_1ρ data. Also made a function to return data, depending if it is data, back calculated, interpolated or residual. Sr #3124: Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff. Sr #3138: Interpolating θ through spin-lock offset Ω, rather than spin-lock field strength ω₁.
Renamed return grace data function, to a better shorter name. Sr #3124: Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff. Sr #3138: Interpolating θ through spin-lock offset Ω, rather than spin-lock field strength ω₁.
Renamed the other return grace data function, to a better shorter name. Sr #3124: Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff. Sr #3138: Interpolating θ through spin-lock offset Ω, rather than spin-lock field strength ω₁.
Hardcoded xmgrace colour_order, and made function to return data label, and data plot settings, depending on data type. Sr #3124: Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff. Sr #3138: Interpolating θ through spin-lock offset Ω, rather than spin-lock field strength ω₁.
Renamed plotting function to represent the function of writing to file. Sr #3124: Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff. Sr #3138: Interpolating θ through spin-lock offset Ω, rather than spin-lock field strength ω₁.
Removed unused plotting function. Sr #3124: Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff. Sr #3138: Interpolating θ through spin-lock offset Ω, rather than spin-lock field strength ω₁.
Streamlined plotting functions, to have similar input. Reordered the output from return_offset_data(), interpolate_disp() and interpolate_offset(), to reflect the order of data type. Made the input to return_grace_data_vs_disp(), return_grace_data_vs_offset the same(). Added the interpolate flag to return_grace_data_vs_disp() and return_grace_data_vs_offset(), to help return correct X-value. Added the interpolate flag to return_x_y_point(), to help determine if "disp point" or "offset point" should be returned. Added the "offset point" to return_x_y_point() function, to make it possible to plot against offset. Cleaned up the return_grace_data_vs_offset() function, to use newly created return_x_y_labels() function. Sr #3124: Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff. Sr #3138: Interpolating θ through spin-lock offset Ω, rather than spin-lock field strength ω₁.
Fix for output catching after reorder or return_offset_data() function. Sr #3124: Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff. Sr #3138: Interpolating θ through spin-lock offset Ω, rather than spin-lock field strength ω₁.
Removed unused return_grace_data() function. Sr #3124: Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff. Sr #3138: Interpolating θ through spin-lock offset Ω, rather than spin-lock field strength ω₁.
Made uniform function for returning x_axis and y_axis labels for xmgrace plotting. Sr #3124: Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff. Sr #3138: Interpolating θ through spin-lock offset Ω, rather than spin-lock field strength ω₁.
Renamed return functions, to reflect they are specific for xmgrace plotting. Sr #3124: Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff. Sr #3138: Interpolating θ through spin-lock offset Ω, rather than spin-lock field strength ω₁.
Extended relax_disp auto_analyses to plot special R_1ρ graphs. Sr #3124: Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff. Sr #3138: Interpolating θ through spin-lock offset Ω, rather than spin-lock field strength ω₁.
Modified front-end user function relax_disp.plot_disp_curves to send new arguments to back-end function. Sr #3124: Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff. Sr #3138: Interpolating θ through spin-lock offset Ω, rather than spin-lock field strength ω₁.
Added new Unicode symbols to be used by the GUI drop-down menu. Sr #3124: Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff. Sr #3138: Interpolating θ through spin-lock offset Ω, rather than spin-lock field strength ω₁.
Modified back-end of plot_disp_curves() to reflect changes to the front-end function. Sr #3124: Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff. Sr #3138: Interpolating θ through spin-lock offset Ω, rather than spin-lock field strength ω₁.
Extended system test Relax_disp.test_r1rho_kjaergaard_auto(), to check that the expected graphs exist. Sr #3124: Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff. Sr #3138: Interpolating θ through spin-lock offset Ω, rather than spin-lock field strength ω₁.
Added model No Rex to system test Relax_disp.test_r1rho_kjaergaard_auto(), to check all graphs are produced. Sr #3124: Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff. Sr #3138: Interpolating θ through spin-lock offset Ω, rather than spin-lock field strength ω₁.
Added function to return the initial part of the file name for grace plotting. Sr #3124: Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff. Sr #3138: Interpolating θ through spin-lock offset Ω, rather than spin-lock field strength ω₁.
Modified system test to use the new function to return initial part of file name for grace plotting. Sr #3124: Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff. Sr #3138: Interpolating θ through spin-lock offset Ω, rather than spin-lock field strength ω₁.
Started testing all possible combinations of graphs for R_1ρ analysis. Sr #3124: Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff. Sr #3138: Interpolating θ through spin-lock offset Ω, rather than spin-lock field strength ω₁.
Added more printout, to detect which graphs are not working. Sr #3124: Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff. Sr #3138: Interpolating θ through spin-lock offset Ω, rather than spin-lock field strength ω₁.
Added forgotten "interpolate" type to function which return X,Y point to xmgrace graphs. Sr #3124: Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff. Sr #3138: Interpolating θ through spin-lock offset Ω, rather than spin-lock field strength ω₁.
Fix for interpolation graph when plotting R_1ρ/R₂ as function of offset (ppm). Missed to extract the offset value from list. Sr #3124: Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff. Sr #3138: Interpolating θ through spin-lock offset Ω, rather than spin-lock field strength ω₁.
Forcing overwrite of special R_1ρ graphs in auto analyses in relax_disp. The other graphs are also auto forced. Sr #3124: Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff. Sr #3138: Interpolating θ through spin-lock offset Ω, rather than spin-lock field strength ω₁.
Added system test Relax_disp.test_r1rho_kjaergaard_auto_check_graphs, to check that the contents of all combinations of graphs are consistent. The system test actual show that the error is changing per run-through. This is a bug, which should be corrected. Sr #3124: Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff. Sr #3138: Interpolating θ through spin-lock offset Ω, rather than spin-lock field strength ω₁.
Added graphs to check against in system test test_r1rho_kjaergaard_auto_check_graphs. Sr #3124: Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff. Sr #3138: Interpolating θ through spin-lock offset Ω, rather than spin-lock field strength ω₁.
Code validation of system test file for Relax_disp. Sr #3124: Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff. Sr #3138: Interpolating θ through spin-lock offset Ω, rather than spin-lock field strength ω₁.
Fix to system test Relax_disp.test_r1rho_kjaergaard_auto_check_graphs by only comparing X,Y values, and skipping the error. This is a hack until the error difference bug gets corrected. Sr #3124: Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff. Sr #3138: Interpolating θ through spin-lock offset Ω, rather than spin-lock field strength ω₁.
Added system test Relax_disp.test_kteilum_fmpoulsen_makke_check_graphs() to check all possible combinations of dispersion plotting. Sr #3124: Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff. Sr #3138: Interpolating θ through spin-lock offset Ω, rather than spin-lock field strength ω₁.
Fix for GUI text in MS Windows, since subscript ₁ and Greek θ symbol is not working in this Unicode system. Sr #3124: Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff. Sr #3138: Interpolating θ through spin-lock offset Ω, rather than spin-lock field strength ω₁.
Fix for desc_short, in user function relax_disp.plot_disp_curves. The text "The " is preformed in the formatting. Sr #3124: Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff. Sr #3138: Interpolating θ through spin-lock offset Ω, rather than spin-lock field strength ω₁.
Fix for system test, after moving graphs to check against. Sr #3124: Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff. Sr #3138: Interpolating θ through spin-lock offset Ω, rather than spin-lock field strength ω₁.
Moved graph files up one level in system test. Sr #3124: Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff. Sr #3138: Interpolating θ through spin-lock offset Ω, rather than spin-lock field strength ω₁.
Fix for forgotten removal of counter. Sr #3124: Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff. Sr #3138: Interpolating θ through spin-lock offset Ω, rather than spin-lock field strength ω₁.
Added check function for relax_disp. This function check if interpolating against offset for non-R_1ρ exp types, and will raise an Error. Sr #3124: Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff. Sr #3138: Interpolating θ through spin-lock offset Ω, rather than spin-lock field strength ω₁.
Added check function to plot_disp_curves, to check that CPMG exp types are not interpolated against offset, which is not implemented. Sr #3124: Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff. Sr #3138: Interpolating θ through spin-lock offset Ω, rather than spin-lock field strength ω₁.
Fix for forgotten "1" in lib text GUI. Sr #3124: Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff. Sr #3138: Interpolating θ through spin-lock offset Ω, rather than spin-lock field strength ω₁.
Improved description in GUI text for user function relax_disp.plot_disp_curves. The improved description now explains the new features. Sr #3124: Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff. Sr #3138: Interpolating θ through spin-lock offset Ω, rather than spin-lock field strength ω₁.
Extended graph labelling, file naming and return of data for multiple CPMG graphs types. Sr #3124: Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff. Sr #3138: Interpolating θ through spin-lock offset Ω, rather than spin-lock field strength ω₁.
Added system test Relax_disp.test_kteilum_fmpoulsen_makke_check_graphs to check all CPMG graph combinations of: y_axis_types = [Y_AXIS_R2_EFF, Y_AXIS_R2_R1RHO]; x_axis_types = [X_AXIS_DISP, X_AXIS_THETA, X_AXIS_W_EFF]; interpolate_types = [INTERPOLATE_DISP]. This is a total of 6 graphs. The graphs will in most cases be totally equal, since the θ angle is calculated to 90 degrees, and R₁ is returned as 0.0, then R₂=(R_1ρ - R₁ cos²(θ)) / sin²(θ) = R_1ρ = R_2eff for CPMG models. Sr #3124: Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff. Sr #3138: Interpolating θ through spin-lock offset Ω, rather than spin-lock field strength ω₁.
Added graphs to check against for system test: Relax_disp.test_kteilum_fmpoulsen_makke_check_graphs. Sr #3124: Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff. Sr #3138: Interpolating θ through spin-lock offset Ω, rather than spin-lock field strength ω₁.
Expanded ex. to example in help text for function. Sr #3124: Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff. Sr #3138: Interpolating θ through spin-lock offset Ω, rather than spin-lock field strength ω₁.
Fix for unit test, where return_offset() function return has been expanded and reordered. Sr #3124: Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff. Sr #3138: Interpolating θ through spin-lock offset Ω, rather than spin-lock field strength ω₁.
Created the Bruker.test_bug_22411_T1_read_fail system test. This is to catch bug #22411 as reported by Olena Dobrovolska.
Fix for system test Relax_disp.test_kteilum_fmpoulsen_makke_check_graphs where minimise has been extended with execute.
Changed graphs after new minimisation algorithm has been implemented. The values are now slightly different.
Implemented first try to stride through data, when computing the eig() of higher dimensional data. System test test_cpmg_synthetic_b14_to_ns3d_cluster survived this transformation. The system test will go from about 11 seconds to 22 seconds.
Implemented second try to stride through data, when computing the eig() of higher dimensional data. This of data of form: NS, NM, NO, ND, Row, Col. System test test_sprangers_data_to_ns_mmq_2site survived this transformation. The system test will go from about 2 seconds to 4 seconds.
Created function to create the helper index numpy array, to help figuring out the indices to store in the exchange data matrix. This is for striding through data and store the data correct in the data matrix. This is for a special situation where numpy version is < 1.8, and where the numpy.linalg.eig() function can only be performed on square matrices, and not on higher dimensional data. For this situation, it is necessary to stride through the data.
Created the numpy array self.index target function which contains index to store the data. This is for situations where numpy version is under 1.8.
Added function to get the data view via striding through a higher dimensional column numpy array.
Extracted the data view of the index indices numpy array in the target_function.
A profiling showed, that it was not faster to preform the index view.
Made new general stride helper function and matrix_exponential function.
Changed to the matrix_exponential function for NS R1rho 2-site.
Removed all unused helper functions, and matrix exponential functions. They are now condensed to the fewest possible functions.
Fix for eye matrix being formed incorrectly.
Replaced all matrix_exponential functions in numerical models to use the new general matrix_exponential function.
Added warning message to auto analysis in relax disp, if numpy is below 1.8 and using numerical model. This will make the analysis 5-6 times slower.
Fixes for numpy version under 1.8, when striding through data.
Fix to unit tests, after changing the name of matrix_exponential function.
Added graphs and results for run with MC=2000, for system test Relax_disp.test_r1rho_kjaergaard_auto(). This is to be able to extend graph testing for interpolated R_1ρ graphs, and to add figures to the latex manual.
Added list of R_1ρ models, which use R₁ in their equations. Sr #3135: Optimisation of the R₁ relaxation rate for the off-resonance R_1ρ relaxation dispersion models. Bug #21788: Only Warning is raised for missing loading R₁ relaxation rate for the off-resonance R_1ρ relaxation dispersion models.
Modified the warning and error messages being raised when calling return_r1_data(). Now warnings is raised if no R₁ data is available. An error is raised if the R_1ρ model is expected to have R₁ data, and it is not available. That makes system test Relax_disp.test_r1rho_kjaergaard_missing_r1() fail, which is the expected behaviour. Sr #3135: Optimisation of the R₁ relaxation rate for the off-resonance R_1ρ relaxation dispersion models. Bug #21788: Only Warning is raised for missing loading R₁ relaxation rate for the off-resonance R_1ρ relaxation dispersion models.
Added the model "MODEL_DPL94_FIT_R1", to the full list of models. Sr #3135: Optimisation of the R₁ relaxation rate for the off-resonance R_1ρ relaxation dispersion models.
In system test Relax_disp.test_r1rho_kjaergaard_missing_r1(), started using the new model MODEL_DPL94_FIT_R1. Sr #3135: Optimisation of the R₁ relaxation rate for the off-resonance R_1ρ relaxation dispersion models.
Added "r1_fit" as a parameter object. Sr #3135: Optimisation of the R₁ relaxation rate for the off-resonance R_1ρ relaxation dispersion models.
Added functionality to return r1_fit parameter in loop_parameters() function. Sr #3135: Optimisation of the R₁ relaxation rate for the off-resonance R_1ρ relaxation dispersion models.
Added model variable MODEL_DPL94_FIT_R1, to relax_disp target function. Sr #3135: Optimisation of the R₁ relaxation rate for the off-resonance R_1ρ relaxation dispersion models.
Split the target function of model DPL94 into a func_DPL94 and calc_DPL94. This is to prepare for a target function func_DPL94_fit_r1. Sr #3135: Optimisation of the R₁ relaxation rate for the off-resonance R_1ρ relaxation dispersion models.
Added initial target function for model DPL94_fit_r1. Sr #3135: Optimisation of the R₁ relaxation rate for the off-resonance R_1ρ relaxation dispersion models.
Added list of R_1ρ models, which can fit R₁ in their equations. Sr #3135: Optimisation of the R₁ relaxation rate for the off-resonance R_1ρ relaxation dispersion models.
Modified return_r1_data() function, to return numpy array of "None", if model is in list of "MODEL_LIST_R1RHO_FIT_R1". Sr #3135: Optimisation of the R₁ relaxation rate for the off-resonance R_1ρ relaxation dispersion models.
Modified target function func_DPL94_fit_r1(), to unpack fitted parameters correct. Sr #3135: Optimisation of the R₁ relaxation rate for the off-resonance R_1ρ relaxation dispersion models.
Added linear linear_constraints for parameter "r1_fit". Sr #3135: Optimisation of the R₁ relaxation rate for the off-resonance R_1ρ relaxation dispersion models.
Added warning message when using function return_r1_data(), and model is in list MODEL_LIST_R1RHO_FIT_R1. Sr #3135: Optimisation of the R₁ relaxation rate for the off-resonance R_1ρ relaxation dispersion models.
Added model DPL94_FIT_R1 to the list of MODEL_LIST_R1RHO and MODEL_LIST_R1RHO_FULL. Sr #3135: Optimisation of the R₁ relaxation rate for the off-resonance R_1ρ relaxation dispersion models.
Modified return_r1_data(), to be dependent on fitting model. Sr #3135: Optimisation of the R₁ relaxation rate for the off-resonance R_1ρ relaxation dispersion models.
Made function return_r1_err_data() be dependent on model type. Sr #3135: Optimisation of the R₁ relaxation rate for the off-resonance R_1ρ relaxation dispersion models.
Replaced instances of "['r2', 'r2a', 'r2b']" with variable PARAMS_R20. Sr #3135: Optimisation of the R₁ relaxation rate for the off-resonance R_1ρ relaxation dispersion models.
Implemented model list, which uses parameter of inverted relax delay times. Sr #3135: Optimisation of the R₁ relaxation rate for the off-resonance R_1ρ relaxation dispersion models.
Implemented model list, which uses parameter of R_2B⁰. Sr #3135: Optimisation of the R₁ relaxation rate for the off-resonance R_1ρ relaxation dispersion models.
Fix in target function for relax_disp, where model IT99 does not belong to model list with several chemical shift correlated parameters. Sr #3135: Optimisation of the R₁ relaxation rate for the off-resonance R_1ρ relaxation dispersion models.
Added new variable, for models which has parameters with mixed Δω, and has two variables. For example with both Δω and Δω_H or Δω_AB and Δω_BC or φ_ex_B and φ_ex_C. Sr #3135: Optimisation of the R₁ relaxation rate for the off-resonance R_1ρ relaxation dispersion models.
Added model MODEL_NS_R1RHO_3SITE, MODEL_NS_R1RHO_3SITE_LINEAR, to list of models who has who Δω parameters. Sr #3135: Optimisation of the R₁ relaxation rate for the off-resonance R_1ρ relaxation dispersion models.
Added new variable, for models which has parameters with mixed Δω, and has four variables Sr #3135: Optimisation of the R₁ relaxation rate for the off-resonance R_1ρ relaxation dispersion models.
Added to relax_disp auto_analyses, that R1_fit should be plotted and written out. Sr #3135: Optimisation of the R₁ relaxation rate for the off-resonance R_1ρ relaxation dispersion models.
Added 2 new models, MODEL_NOREX_R1RHO and MODEL_NOREX_R1RHO_FIT_R1. The "NOREX" model is not covering R_1ρ models. The target function for "NOREX" is calculated as: back_calc = R₂⁰. R₂⁰ is for R_1ρ models equivalent to R_1ρ prime (R_1ρ'), which for example in the model of DPL94 would mean: R_1ρ = R_1ρ' But for the "NOREX" case, the return should be R_1ρ = R₁ * cos²(θ) + (R_1ρ' + 0) * sin²(θ). This affects all off-resonance model calculations. These two target functions will be implemented. Bug #22440: The "NOREX" model is not covering R_1ρ models. Sr #3135: Optimisation of the R₁ relaxation rate for the off-resonance R_1ρ relaxation dispersion models.
Made the model MODEL_NOREX_R1RHO_FIT_R1, be tested in system test Relax_disp.test_r1rho_kjaergaard_missing_r1(). Bug #22440: The "NOREX" model is not covering R_1ρ models. Sr #3135: Optimisation of the R₁ relaxation rate for the off-resonance R_1ρ relaxation dispersion models.
Added models MODEL_NOREX_R1RHO and MODEL_NOREX_R1RHO_FIT_R1 to MODEL_LIST_FULL. Bug #22440: The "NOREX" model is not covering R_1ρ models. Sr #3135: Optimisation of the R₁ relaxation rate for the off-resonance R_1ρ relaxation dispersion models.
Implemented target and calculation function for MODEL_NOREX_R1RHO, MODEL_NOREX_R1RHO_FIT_R1. Bug #22440: The "NOREX" model is not covering R_1ρ models. Sr #3135: Optimisation of the R₁ relaxation rate for the off-resonance R_1ρ relaxation dispersion models.
Made the model "MODEL_NOREX_R1RHO", be testes in system test Relax_disp.test_r1rho_kjaergaard_auto. This is for system test where R₁ has been loaded from earlier results, which was not analysed in relax. Bug #22440: The "NOREX" model is not covering R_1ρ models. Sr #3135: Optimisation of the R₁ relaxation rate for the off-resonance R_1ρ relaxation dispersion models.
Made list of models which fit p_A or p_A and p_B. Sr #3135: Optimisation of the R₁ relaxation rate for the off-resonance R_1ρ relaxation dispersion models.
Added function to auto_analysis, to test if it give meaning to write and plot out the parameter. Sr #3135: Optimisation of the R₁ relaxation rate for the off-resonance R_1ρ relaxation dispersion models.
Made the writing out of parameter p_C, be tested with the new function. Sr #3135: Optimisation of the R₁ relaxation rate for the off-resonance R_1ρ relaxation dispersion models.
Implemented models list with φ_ex, φ_ex_B, and φ_ex_C, and added to test in auto_analyses of relax_disp. Sr #3135: Optimisation of the R₁ relaxation rate for the off-resonance R_1ρ relaxation dispersion models.
Made use of the dictionary MODEL_PARAMS, to determine if parameter is present. This makes the list of models belonging to parameter lists superfluous. Sr #3135: Optimisation of the R₁ relaxation rate for the off-resonance R_1ρ relaxation dispersion models.
Removed unnecessary list of models which support a parameter. This functionality already exists with the dictionary MODEL_PARAMS. Sr #3135: Optimisation of the R₁ relaxation rate for the off-resonance R_1ρ relaxation dispersion models.
Rearranged the writing out of parameters in auto_analysis of relax_disp. This is to prevent writing out all possible parameters in the final round, if any of those parameters have not been tested. Sr #3135: Optimisation of the R₁ relaxation rate for the off-resonance R_1ρ relaxation dispersion models.
Extended the writing and checking of parameters, to use different file name, than the parameter name. Sr #3135: Optimisation of the R₁ relaxation rate for the off-resonance R_1ρ relaxation dispersion models.
Moved the auto-analyses writing out of ω_eff and θ into check for has_r1rho_exp_type(). Sr #3135: Optimisation of the R₁ relaxation rate for the off-resonance R_1ρ relaxation dispersion models.
Re-arranged all model variable lists, to be able to re-use earlier lists. This is to prevent user errors, when setting up the lists, and re-use the lists through all code. Sr #3135: Optimisation of the R₁ relaxation rate for the off-resonance R_1ρ relaxation dispersion models.
Fix for MODEL_NOREX_R1RHO_FIT_R1 not being part of list: MODEL_LIST_DISP. Sr #3135: Optimisation of the R₁ relaxation rate for the off-resonance R_1ρ relaxation dispersion models.
Moved the auto_analyses plot of special R_1ρ graphs into the check of has_r1rho_exp_type(). Sr #3135: Optimisation of the R₁ relaxation rate for the off-resonance R_1ρ relaxation dispersion models.
Moved the auto-analyses plotting and writing of R₂, r2a and r2b for CPMG models into test of has_cpmg_exp_type(). Sr #3135: Optimisation of the R₁ relaxation rate for the off-resonance R_1ρ relaxation dispersion models.
Replaced in auto analysis all instances of No Rex and R2eff with its equivalent defined variables. Sr #3135: Optimisation of the R₁ relaxation rate for the off-resonance R_1ρ relaxation dispersion models.
Re-arranged plotting and writing in auto-analyses of relax disp, when model is R2eff. Sr #3135: Optimisation of the R₁ relaxation rate for the off-resonance R_1ρ relaxation dispersion models.
Removed unused variables in auto-analyses of relax_disp. Sr #3135: Optimisation of the R₁ relaxation rate for the off-resonance R_1ρ relaxation dispersion models.
Implemented the list "MODEL_LIST_NEST", which define which model are used for nesting. Sr #3135: Optimisation of the R₁ relaxation rate for the off-resonance R_1ρ relaxation dispersion models.
Fix for the nested copying of R₂, if using a nested list. Sr #3135: Optimisation of the R₁ relaxation rate for the off-resonance R_1ρ relaxation dispersion models.
Added the equivalent R₁ fit models for: TP02, TAP03, MP05 and NS R1rho 2-site. The R₁ fit models will no be implemented for 3-site models, because there will be to many variables. Sr #3135: Optimisation of the R₁ relaxation rate for the off-resonance R_1ρ relaxation dispersion models.
Added the new R₁ fit models to system test Relax_disp.test_r1rho_kjaergaard_missing_r1(). Sr #3135: Optimisation of the R₁ relaxation rate for the off-resonance R_1ρ relaxation dispersion models.
Split target function of model TP02, into a calc and two func_TP02* variants. One target function will use measured R₁ values, while one target function will use the fitted R₁ values. They will use the same calculation function. Sr #3135: Optimisation of the R₁ relaxation rate for the off-resonance R_1ρ relaxation dispersion models.
Fix for error checking covering R_1ρ off resonance models in target function. This is for checking presence of chemical shifts and R₁. Sr #3135: Optimisation of the R₁ relaxation rate for the off-resonance R_1ρ relaxation dispersion models.
Split target function of model TAP03, into a calc and two func_TAP03* variants. One target function will use measured R₁ values, while one target function will use the fitted R₁ values. They will use the same calculation function. Sr #3135: Optimisation of the R₁ relaxation rate for the off-resonance R_1ρ relaxation dispersion models.
Split target function of model MP05, into a calc and two func_MP05* variants. One target function will use measured R₁ values, while one target function will use the fitted R₁ values. They will use the same calculation function. Sr #3135: Optimisation of the R₁ relaxation rate for the off-resonance R_1ρ relaxation dispersion models.
Fix for system test Relax_disp.test_r1rho_kjaergaard_auto_check_graphs(), where the special R_1ρ graphs is no longer produced for the R2eff models. Sr #3135: Optimisation of the R₁ relaxation rate for the off-resonance R_1ρ relaxation dispersion models.
Split target function of model ns_r1rho_2site, into a calc and two func_ns_r1rho_2site* variants. One target function will use measured R₁ values, while one target function will use the fitted R₁ values. They will use the same calculation function. Sr #3135: Optimisation of the R₁ relaxation rate for the off-resonance R_1ρ relaxation dispersion models.
Removed num_points to be used in target and lib function of model ns_r1rho_2site. Sr #3135: Optimisation of the R₁ relaxation rate for the off-resonance R_1ρ relaxation dispersion models.
Added a variable describing the model year, for all relaxation dispersion models. This could be used, when trying to write up an intelligent detect+select nesting function. This function need some meta-data describing the models, in order to sort the self.models before calculations, and to select a proper nested model pipe. Other meta data could be: Accept of Exp_type, full or normal model for CPMG, fitted or loaded R₁ for R_1ρ, is analytic, silico or numeric type. Sr #3135: Optimisation of the R₁ relaxation rate for the off-resonance R_1ρ relaxation dispersion models.
Added initial unit test class for testing specific_analysis.relax_disp.variables. There will be more tests added, when a nesting selection function has been written here. Sr #3135: Optimisation of the R₁ relaxation rate for the off-resonance R_1ρ relaxation dispersion models.
Added dictionary for returning year, when using model as key. Sr #3135: Optimisation of the R₁ relaxation rate for the off-resonance R_1ρ relaxation dispersion models.
Added unit test for the dictionary of model years. Sr #3135: Optimisation of the R₁ relaxation rate for the off-resonance R_1ρ relaxation dispersion models.
Reused the EXP_TYPE_LIST_CPMG and EXP_TYPE_LIST_R1RHO, to combine for the list EXP_TYPE_LIST, the list of all dispersion experiment types. Sr #3135: Optimisation of the R₁ relaxation rate for the off-resonance R_1ρ relaxation dispersion models.
Added a common EXP_TYPE_CPMG MMQ description for models which handle MMQ. This is part of adding meta data for each model, making it possible to device a sensible nesting selection function. Sr #3135: Optimisation of the R₁ relaxation rate for the off-resonance R_1ρ relaxation dispersion models.
Added meta data about EXP_TYPE per model, and made a dictionary for it. Added unit test for the new dictionary. Sr #3135: Optimisation of the R₁ relaxation rate for the off-resonance R_1ρ relaxation dispersion models.
Added three new EXP_TYPE variables: EXP_TYPE_R2EFF = 'R2eff/R1rho', EXP_TYPE_NOREX = 'No Rex', EXP_TYPE_NOREX_R1RHO = 'No Rex: R1rho off res'. These are used to add meta-data information to each model, making it possible to make a nesting function, determining which model to nest from. Sr #3135: Optimisation of the R₁ relaxation rate for the off-resonance R_1ρ relaxation dispersion models.
Added model meta information about number of chemical exchange sites. Sr #3135: Optimisation of the R₁ relaxation rate for the off-resonance R_1ρ relaxation dispersion models.
Added meta information about equation type. The models are divided into: analytic, silico or numeric. Sr #3135: Optimisation of the R₁ relaxation rate for the off-resonance R_1ρ relaxation dispersion models.
Implemented nesting function, which will determine which model to nest from. Sr #3135: Optimisation of the R₁ relaxation rate for the off-resonance R_1ρ relaxation dispersion models.
In auto analysis of relax_disp, started implementing the new nesting function. Sr #3135: Optimisation of the R₁ relaxation rate for the off-resonance R_1ρ relaxation dispersion models.
Modified nesting function to return all model info for the current model, and the comparable model. Sr #3135: Optimisation of the R₁ relaxation rate for the off-resonance R_1ρ relaxation dispersion models.
Fix for nesting k_ex, when model is CR72, and analysed models is LM63. Sr #3135: Optimisation of the R₁ relaxation rate for the off-resonance R_1ρ relaxation dispersion models.
Fix for nesting k_ex, when model is CR72, and analysed models is IT99. Sr #3135: Optimisation of the R₁ relaxation rate for the off-resonance R_1ρ relaxation dispersion models.
Added a return from the nesting model, if all fails. Sr #3135: Optimisation of the R₁ relaxation rate for the off-resonance R_1ρ relaxation dispersion models.
Replaced the test, if acquiring the model info to a numerical model from a analytical model. Sr #3135: Optimisation of the R₁ relaxation rate for the off-resonance R_1ρ relaxation dispersion models.
Improved the printing when nesting parameters from equivalent models. Sr #3135: Optimisation of the R₁ relaxation rate for the off-resonance R_1ρ relaxation dispersion models.
Removed unused import of models in auto-analyses of relax_disp. Sr #3135: Optimisation of the R₁ relaxation rate for the off-resonance R_1ρ relaxation dispersion models.
Improved the printing of system test Relax_disp.test_r1rho_kjaergaard_missing_r1. Sr #3135: Optimisation of the R₁ relaxation rate for the off-resonance R_1ρ relaxation dispersion models.
Improved the printing of system test Relax_disp.test_r1rho_kjaergaard_missing_r1. Sr #3135: Optimisation of the R₁ relaxation rate for the off-resonance R_1ρ relaxation dispersion models.
Added function to sort models before auto-analyses. They are sorted in order: exp_type: EXP_TYPE_R2EFF, EXP_TYPE_NOREX, EXP_TYPE_NOREX_R1RHO, EXP_TYPE_CPMG_SQ, EXP_TYPE_CPMG_MMQ, EXP_TYPE_R1RHO; equation: EQ_SILICO, EQ_ANALYTIC, EQ_NUMERIC; Nr of chemical sites: 2 or 3; Year: Newest models first; Nr of parameters. Sr #3135: Optimisation of the R₁ relaxation rate for the off-resonance R_1ρ relaxation dispersion models.
Added unit test, to test the expected sorting of models for auto-analyses. Sr #3135: Optimisation of the R₁ relaxation rate for the off-resonance R_1ρ relaxation dispersion models.
Added more models to be tested in system test Relax_disp.test_r1rho_kjaergaard_auto. Bug #22461: NS R1rho 2-site_fit_r1 has extremely high χ² value in system test Relax_disp.test_r1rho_kjaergaard_missing_r1. Sr #3135: Optimisation of the R₁ relaxation rate for the off-resonance R_1ρ relaxation dispersion models.
Implemented the sorting of models, for auto-analyses. Sr #3135: Optimisation of the R₁ relaxation rate for the off-resonance R_1ρ relaxation dispersion models.
Implemented partial reading of results file. Before reading a results file, it is determined if the file exists. This makes is possible to read a directory with partial results from a previous analysis. This can be handsome, if reading R_2eff values in R_1ρ experiments, and the error estimation has been prepared with a high number of Monte Carlo simulations. Sr #3135: Optimisation of the R₁ relaxation rate for the off-resonance R_1ρ relaxation dispersion models.
Added keyword to relax_disp auto analysis, if R_2eff values should be optimised. Here optimisation means minimisation and Monte Carlo simulations of the error. Sr #3135: Optimisation of the R₁ relaxation rate for the off-resonance R_1ρ relaxation dispersion models.
Modified system test Relax_disp.test_r1rho_kjaergaard_missing_r1 to load previous R_2eff values, and not optimise them. Sr #3135: Optimisation of the R₁ relaxation rate for the off-resonance R_1ρ relaxation dispersion models.
Fix in back end for relax_disp.parameter_copy, where r2a and r2b should be skipped, since it has already been copied. Sr #3135: Optimisation of the R₁ relaxation rate for the off-resonance R_1ρ relaxation dispersion models.
Locked values in system test Relax_disp.test_r1rho_kjaergaard_missing_r1. This is possible after locking the R_2eff values and errors from a previous run. Sr #3135: Optimisation of the R₁ relaxation rate for the off-resonance R_1ρ relaxation dispersion models.
Removed MODEL_NS_CPMG_2SITE_EXPANDED to be analysed in system test test_hansen_cpmg_data_missing_auto_analysis. The new ordering of models, will make MODEL_NS_CPMG_2SITE_EXPANDED be analysed first, and results copied to model CR72. This will interfere with the old results. Sr #3135: Optimisation of the R₁ relaxation rate for the off-resonance R_1ρ relaxation dispersion models.
Lowered the precision of Δω for model NS CPMG 2-site expanded, in system test est_hansen_cpmg_data_auto_analysis_numeric. Model NS CPMG 2-site expanded is now analysed before MODEL_CR72, which alter the values a bit. Sr #3135: Optimisation of the R₁ relaxation rate for the off-resonance R_1ρ relaxation dispersion models.
Added GUI text for parameter r1_fit. Sr #3135: Optimisation of the R₁ relaxation rate for the off-resonance R_1ρ relaxation dispersion models.
Added front-end description of the 6 new R₁ fit R_1ρ models for relax_disp.select_model. Sr #3135: Optimisation of the R₁ relaxation rate for the off-resonance R_1ρ relaxation dispersion models.
Added a paragraph for the no chemical exchange model in help text description for selecting models. Sr #3135: Optimisation of the R₁ relaxation rate for the off-resonance R_1ρ relaxation dispersion models.
Added the new R_1ρ models where R₁ is fitted, to the GUI model selection. Sr #3135: Optimisation of the R₁ relaxation rate for the off-resonance R_1ρ relaxation dispersion models.
Deleted system test test_r1rho_kjaergaard_man, since it was no necessary. Sr #3135: Optimisation of the R₁ relaxation rate for the off-resonance R_1ρ relaxation dispersion models.
Deleted unused script files in data folder for Kjaergaard_et_al_2013. Sr #3135: Optimisation of the R₁ relaxation rate for the off-resonance R_1ρ relaxation dispersion models.
Fix for the linear constraints where parameter r1_fit was written as R1_fit. Sr #3135: Optimisation of the R₁ relaxation rate for the off-resonance R_1ρ relaxation dispersion models.
Fix for the numbers of parameters not getting counted correct. Sr #3135: Optimisation of the R₁ relaxation rate for the off-resonance R_1ρ relaxation dispersion models.
Triggering an error in test_r1rho_kjaergaard_missing_r1. There is a bug fetching the standard value of parameter 'r1_fit'. AttributeError: 'float' object has no attribute 'keys'. Sr #3135: Optimisation of the R₁ relaxation rate for the off-resonance R_1ρ relaxation dispersion models.
Removed unused scripts in folder of Kjaergaard et al., 2013. Sr #3135: Optimisation of the R₁ relaxation rate for the off-resonance R_1ρ relaxation dispersion models.
Added new analysis scripts in folder of Kjaergaard et al., 2013. Sr #3135: Optimisation of the R₁ relaxation rate for the off-resonance R_1ρ relaxation dispersion models.
Removed triggering an error in test_r1rho_kjaergaard_missing_r1. There is a bug fetching the standard value of parameter 'r1_fit'.
Fix for system test Relax_disp.test_r1rho_kjaergaard_missing_r1, running on 64 bit system.
Inserted LaTeX bibliography for reference to linear constraints of the exchange rate.
Equation fix for $kex$ in manual.
Added system test Relax_disp.test_bug_22477_grace_write_k_AB_mixed_analysis and data. This is for bug #22477: Not possible to perform grace.write() on k_AB parameter for mixed CPMG analysis.
Added more printout to system test Relax_disp.test_bug_22477_grace_write_k_AB_mixed_analysis and data.
Fix for system test Relax_disp.test_bug_22477_grace_write_k_AB_mixed_analysis. Bug #22477: Not possible to perform grace.write() on k_AB parameter for mixed CPMG analysis.
Set the default value of r1_fit to 5.0.
Added the relax_disp pipe type to be setup for unit tests of value function.
Setup a unit test for the value.set functionality for param r1_fit. Bug #22470: value.set does not work for parameter r1_fit.
Fix in relax_disp API, how to handle the r1_fit parameter type. Bug #22470: value.set does not work for parameter r1_fit.
Modified system test Relax_disp.test_r1rho_kjaergaard_missing_r1 to use GRID_INC=None, and thereby speeding up the analysis. Bug #22470: value.set does not work for parameter r1_fit.
Added to system test a count of number of headers and values, when issuing a value.write(). Sr #3121: Support request for replacing space in header files for the value.write functions.
Fix for replacing spaces " " with "_" in header files. Sr #3121: Support request for replacing space in header files for the value.write functions.
Fix for comment, which mentions R₂ parameter, when it relates to R₁ fit.
Replaced variable name: MODEL_PARAM_INV_RELAX_TIMES with MODEL_LIST_INV_RELAX_TIMES, to match all of the other MODEL_LIST_* variables. Also added a newline to end of file.
Replaced remaining variable names: MODEL_PARAM_* with MODEL_LIST_*, to match all of the other MODEL_LIST_* variables.
Renamed R_1ρ off resonance models where R₁ is fitted. This removes the "underscore". This is a better representation presented to the user, for example in the GUI model selection list or the relax_disp.select_model user function in all UI.
Renamed the parameter "r1_fit" to "r1". This naming fits better to all other parameters.
Split the unit test of specific_analyses.relax_disp.checks.get_times() into its own unit test file.
Added a "check" function, what will determine if R₁ data is missing for a model to analyse. Also added corresponding unit tests, to test the functionality.
Modified in documentation, that the No Rex model have one chemical exchange site, namely itself.
Copied variables.py to model.py. There should not exist any functions in variables.py. It should only consist of hardcoded variables, and the functions related to model sorting and nesting is split into its own file.
Parted the file of variables.py into model.py.
Removed the unit test regarding model.py in test_variables.py.
Added unit tests regarding model.py and its functions.
Removed the auto-sorting of models, when performing auto analysis of Relaxation dispersion. This was discussed in: http://thread.gmane.org/gmane.science.nmr.relax.scm/22733, http://thread.gmane.org/gmane.science.nmr.relax.scm/22734, http://thread.gmane.org/gmane.science.nmr.relax.scm/22737. Through this discussion, it has appeared that the order of how models are sorted for analysis, and hence the possibility for nesting, is a complicated case. The order of analysis should be possible to manually put into the auto analysis. This was not the scope of sr #3135: Optimisation of the R₁ relaxation rate for the off-resonance R_1ρ relaxation dispersion models to implement such a feature. Such a feature could be implemented for the next version of relax. It could be designed as function to "suggest" an order in the GUI. But this functionality would have to wait.
Removing the t_ex->k_ex conversion, and φ_ex from Δω and p_A. This solution is not a proper implementation, but these parameters should rather be found by grid search.
Re-inserted "MODEL_NS_CPMG_2SITE_EXPANDED" to be tested in system test test_hansen_cpmg_data_missing_auto_analysis.
Removed special cases for nesting. Now following order is determined. First sort completed models into: EQ_NUMERIC, EQ_SILICO, EQ_ANALYTIC. Then into year, with newest first. Then number of chemical sites, which reflects number of parameters. Go through the completed models. If the experiment types are the same, then look for: If a completed model has same parameters, then nest from this. If a completed model has all other parameters than R₂⁰ parameters, then nest from this. Special cases are taken care of by: MODEL_LM63_3SITE from MODEL_LM63, MODEL_NS_MMQ_3SITE, MODEL_NS_MMQ_3SITE_LINEAR from MODEL_NS_MMQ_2SITE, MODEL_NS_R1RHO_3SITE, MODEL_NS_R1RHO_3SITE_LINEAR from MODEL_NS_R1RHO_2SITE, MODEL_MMQ_CR72 from MODEL_CR72. This functionality represents the hard-coding from previous implementation.
Moved the nesting lists down in variables file.
Small verb tense fix for the descriptions of the '* R1 fit' relaxation dispersion models.
Added definition and dictionary, for each model, to determine which model they nest from. This is better to hardcode, since it makes it possible to produce a table with an overview, and accurately determine which model is nested from. This is discussed in thread http://thread.gmane.org/gmane.science.nmr.relax.devel/6684.
Moved the lookup in dictionaries for model information, into the class of model info.
Division of unit tests of specific_analyses/relax_disp/model.py into different functions. Also added more print information to each tests.
Added the ordered list of nest models to the class of model information.
Modified the defined list of nesting, according to thread: http://thread.gmane.org/gmane.science.nmr.relax.devel/6684. More specific, thread: http://thread.gmane.org/gmane.science.nmr.relax.devel/6694.
Modified unit test regarding finding correct nested model. This was discussed in: http://thread.gmane.org/gmane.science.nmr.relax.devel/6684. More specific, thread: http://thread.gmane.org/gmane.science.nmr.relax.devel/6694.
Modified nesting function, to pull list of possible models from dictionary, and check if these models are available in the completed models.
Added initial Python script, to help print each model and its corresponding nested models. It can be executed by: relax test_suite/shared_data/dispersion/print_model_info/print_model_info.py.
Added a relaxation dispersion example to show how certain literature statements are just utter crap. This follows from http://thread.gmane.org/gmane.science.nmr.relax.scm/22774/focus=6693, and the change http://thread.gmane.org/gmane.science.nmr.relax.scm/22774 which implement such dangerous literature conjectures. To see how a real minimum is excluded from the optimisation space, here for residue :2, execute the R1rho_analysis.py script in relax. This is synthetic data generated with k_ex = 1e⁵ assuming the model TP02. For the case of residue :2, this still produces an optimisable minimum in the space and dispersion curves. However the change blocks optimisation to the minimum.
Added a function to determine how to nest/copy the parameters, when nesting from another model. It takes the list of parameters from the current model, and the list of parameters available in the nested model, and return a dictionary of parameter conversion for the current model params.
Added unit test for the new function which determine how parameters are copied for a nested model parameters.
Added a table for dispersion model nesting in the auto-analysis to the manual. This adds the ideas discussed in the thread http://thread.gmane.org/gmane.science.nmr.relax.devel/6684.
Added the string 'me' for Methods in Enzymology to the bibtex file for the manual.
Set the average value of R₁ to 2.0 instead of 5.0. This is "normally" a better guess for R₁.
Implemented the function, which translates how parameters are copied from a nested model in the auto_analyses for relax_disp. This makes it possible to test the translating code, and makes logic clearer in the auto_analyses.
Modified the r1rho_off_res_tp02_high_kex dispersion test data. The k_ex value is now set to 2e⁵.
Removed the 'DPL94 R1 fit' model nesting from the table in the dispersion chapter of the manual. This was identified using the dispersion test suite data script print_model_info/print_model_info.py (http://thread.gmane.org/gmane.science.nmr.relax.scm/22823).
Added to system test Relax_disp.test_r1rho_kjaergaard_missing_r1 to check, that values are not None when writing .out files. This is related to: sr #3121: Support request for replacing space in header files for the value.write functions. The fix for this bug, destroyed getting the values.
Fix for earlier bug fix destroyed functionality. Altering the data-keys to early, meant that data was not fetched correctly. This is related to: sr #3121: Support request for replacing space in header files for the value.write functions.
Moved the unit test of specific_analyses.relax_disp.checks.check_missing_r1() from a unit test to a system test. This is because the unit test involved several functions of relax.
Inserted dictionary, that will convert a R_1ρ off-resonance without R₁, to the corresponding model which fit R₁.
Inserted to the check of missing R₁, that MODEL_NOREX_R1RHO also depends on R₁.
Implemented function that determine if any model in the list of all models should be replaced or inserted as the correct No Rex model. It also translate the R_1ρ off-resonance model to the corresponding 'R1 fit' models, if R₁ is not loaded.
Inserted system test Relax_disp.test_convert_no_rex_fit_r1, which test the return for the function that will determine if models self.models in the relax_disp should be translated/corrected.
Fix for unit test, where the standard value of R₁ was lowered from 5.0 to 2.0. Also fixed an import error in another unit test.
Minimised the dependencies of the version module. This no longer relies on the dep_check module.
Inserted return of True/False flags from function which convert models. The flag tells if: flag if No Rex model for R_1ρ off-resonance was translated; flag if No Rex model for R_1ρ off-resonance was inserted; flag if R_1ρ off-resonance was translated to 'R1 fit' models if no R₁ data was found.
Changes to system test, after the number of returns from function has been altered.
Inserted into relax_disp auto_analyses, to convert the input models. This will convert/insert the correct No Rex to the corresponding No Rex model for R_1ρ off-resonance models. It will also translate to the corresponding 'R1 fit' model, if no 'R1 data' has been loaded with relax_data.read() function.
Lowering of precision in system test Relax_disp.test_r1rho_kjaergaard_missing_r1(). This is due to 64/32-bit issues, between analysing on Linux computer, and testing on Mac computer.
Made the GUI selection of models for relaxation dispersion more simple. After the implementation of a function which will translate the models, the No Rex model will be converted to the No Rex model for R_1ρ off-resonance. Also the corresponding 'R1 fit' model will be chosen instead, if R₁ data has not been loaded. This makes the model selection easier in the GUI interface.
Bugfix for Relax_disp.test_bug_21715_clustered_indexerror, where only R2eff, No Rex is analysed. This special case was not tested in the translating function.
Shortening the text in the auto_analysis, and raises a warning if R₁ data has not been loaded.
Rewrote the logic of the key-word 'optimise_r2eff' in the auto-analyses of relax disp. If R2eff result file exist in the 'pre_run_dir', this is loaded. If the results contain both values, and errors, then no optimisation is performed on the R2eff model. Unless the 'optimise_r2eff' flag is raised, which is not standard.
Fixes for the Relax_disp.test_hansen_cpmg_data_missing_auto_analysis system test on MS Windows. This is for 32-bit MS Windows systems where the parameter checks need to be loosened.
Fixes for the Relax_disp.test_r1rho_kjaergaard_missing_r1 system test on MS Windows. This is for 32-bit MS Windows systems where the parameter checks need to be loosened.
Created the specific_analyses.relax_disp.data.is_r1_optimsed() function. This follows from an idea for handling R₁ optimisation in the tread at http://thread.gmane.org/gmane.science.nmr.relax.scm/22850/focus=6736. This relaxation dispersion function can be used anywhere that requires the knowledge that R₁ values should be fitted during optimisation or if loaded values should be used.
Implemented the very basic relax_disp.r1_fit user function. This is as discussed at http://thread.gmane.org/gmane.science.nmr.relax.scm/22850/focus=6737.
Implemented the specific_analyses.relax_disp.parameters.r1_setup() function. This matches the description at http://thread.gmane.org/gmane.science.nmr.relax.scm/22850/focus=6739 and http://thread.gmane.org/gmane.science.nmr.relax.scm/22850/focus=6736.
Spelling fix for the is_r1_optimised() function name.
Implemented to the back_end of the value.copy, a "force" flag to overwrite destination value.
Implemented to the front_end of the value.copy, a "force" flag to overwrite destination value.
Copying the R_2eff value from the reading of R2eff results in the auto-analyses of relax_disp.
Fix for the misspelled is_r1_optimised() function.
The r1_fit flag is stored in the Disp_minimise_command class and passed into the target function. This matches the details at http://thread.gmane.org/gmane.science.nmr.relax.scm/22850/focus=6736. The specific_analyses.relax_disp.optimisation.Disp_minimise_command class calls is_r1_optimised() and stores the result. This is then passed into the relaxation dispersion target function class.
Modified that NS CPMG 2-site expanded will be preferred before NS CPMG 2-site 3D and NS CPMG 2-site star.
Modified the nesting for NS MMQ 3-site linear. NS MMQ 3-site linear should be able to nest from NS MMQ 3-site.
Fix to unit test, after MODEL_NS_CPMG_2SITE_EXPANDED has been preferred over other numerical CPMG models.
Modified to unit test, that when model: MODEL_PARAMS_NS_R1RHO_3SITE nest from: MODEL_PARAMS_NS_R1RHO_2SITE the conversion should be: 'r2', 'r2' 'pA', 'pA' 'dw_AB', 'dw' 'kex_AB', 'kex' 'pB', '1 - pA' 'dw_BC', 'dw' 'kex_BC', 'kex' 'kex_AC', 'kex'. Here '1 - pA' is a special conversion flag.
Implemented the special flag '1 - pA', when nesting parameters from models with fewer chemical sites.
Implemented the nesting of parameters from a model with fewer chemical sites when nesting for NS R1rho 3-site.
Inserted system test Relax_disp.test_model_nesting_and_param() which will go through all models, and then through all it nested models, testing that all parameters have a conversion.
Modified system test Relax_disp.test_model_nesting_and_param() to only print, when the converted parameter is different from the original parameter.
Fix for parameter conversion when model is: MODEL_PARAMS_NS_R1RHO_3SITE or MODEL_PARAMS_NS_R1RHO_3SITE_LINEAR.
Fix for parameter conversion for: MODEL_PARAMS_NS_MMQ_3SITE and MODEL_PARAMS_NS_MMQ_3SITE_LINEAR
Fixes to unit tests, after parameter conversion have been corrected.
Replaced that folder names for writing out results should be with replaced with underscores "_". This is for the dispersion auto-analysis.
Fixes for the relaxation dispersion loop_parameters() function. The R₁, R₂⁰, R_2A⁰, R_2B⁰ (and R1rho_prime, R1rho_primeA, R1rho_primeB) parameters are now checked for in each spin container rather than just the first of the cluster. This should make no difference as all spins should have the same model and parameters, but it might be a source of bugs in the future.
The r1_fit flag is now used to switch between dispersion target functions. This is as described in http://thread.gmane.org/gmane.science.nmr.relax.scm/22850/focus=6736. The change makes the '* R1 fit' models now redundant.
Removed all of the '* R1 fit' models out of the relax_disp.select_model user function frontend. These models are now redundant as the question of R₁ fitting is now determined internally in relax.
Removed all of the MODEL_*_FIT_R1 dependencies from the specific_analyses.relax_disp package. These models are now redundant as the question of R₁ fitting is now determined internally in relax.
Fix for the specific_analyses.relax_disp.data.is_r1_optimised() function for on-resonance R_1ρ data. This function needs to specifically catch these models.
Fix for the MODEL_LIST_R1RHO variable. Recent changes causes this to not include the on-resonance R_1ρ dispersion models.
Import fix for the Relax_disp.test_model_nesting_and_param system test. Somehow the import of the convert_no_rex() function was lost.
Modified the MODEL_LIST_R1RHO_OFF_RES list to include MODEL_NOREX_R1RHO.
The specific_analyses.relax_disp.parameters.r1_setup() function is now being called. This happens before the R₁ data is returned in the Disp_minimise_command class.
The dispersion auto-analysis now handles the optional R₁ parameter correctly. The value.set user function was no longer setting the R₁ parameter to the default value when the grid search was deactivated, as it is no longer in MODEL_PARAMS. So instead the new is_r1_optimised() function is being used to decide if the value.set user function should set the 'r1' parameter value.
The dispersion loop_parameter() function now calls r1_setup() to handle R₁ parameters correctly. This allows the R₁ parameter to be removed or added to the parameter list prior to looping over the parameters of the model. The change is required to allow for the dynamic handling of R₁ parameters.
The dispersion back_calc_r2eff() function can now handle the dynamic R₁ parameter. This required a call to r1_setup() to add or remove the parameter, and is_r1_optimised() to obtain the r1_fit flag to be sent into the target function class.
Updated the specific_analyses.relax_disp.model.Model_class class to handle the dynamic R₁ parameter. The class variable self.params now has the 'r1' parameter prepended to the list if is_r1_optimised() returns True.
More changes for specific_analyses.relax_disp.model.Model_class for the dynamic R₁ parameter. The 'r1' parameter is only prepended to self.params if it is not already in the list.
Created the MODEL_LIST_FIT_R1 variable to keep track of dispersion models with R₁ fitting support.
The is_r1_optimised() function now checks MODEL_LIST_FIT_R1. If the model is not in MODEL_LIST_FIT_R1, i.e. R₁ optimisation is not supported, then the function will return False.
Fix for the test_nesting_param_5 unit test. The 'r1' parameter is now dynamic and hence will not be present in the initial list.
One final fix for the Model_class.params list with 'r1'. The is_r1_optimised() function is now called with the model name argument, as required.
Updated the relax_disp.r1_fit user function docstring. This now includes information about which models support R₁ parameter optimisation.
Removed results files to allow the Relax_disp.test_r1rho_kjaergaard_missing_r1 system test to pass. These are the test_suite/shared_data/dispersion/Kjaergaard_et_al_2013/check_graphs/mc_2000/ results files for the No Rex and DPL94 models, as well as the final run. This commit is to allow the test to temporarily pass. It can be reverted once a better solution is discussed and decided upon.
Altered the number of Monte Carlo simulations in test script to 2000.
Merger of the No Rex and 'No Rex R1rho off res' models in the specific_analyses.relax_disp package. In the 'variables' module, all *_NOREX_R1RHO variables have simply been deleted and the MODEL_LIST_* structures updated. For the 'data' module, the is_r1_optimised() function was modified to catch the No Rex model and to then use the cdp.exp_type_list structure to determine if the experiment type is EXP_TYPE_R1RHO. This will be modified in the future by using a function for determining if the current experiment is on or off-resonance. The return_r1_data() and return_r1_err_data() functions have also been modified to check if R₁ values are fit rather than if the model is in MODEL_LIST_R1RHO_OFF_RES. In the 'model' module, in addition to deleting all *_NOREX_R1RHO variables, the convert_no_rex() function has also been deleted as it no longer serves a purpose. In the 'checks' module, all 'No Rex R1rho off res' model references have been replaced with No Rex.
Updated the dispersion auto-analysis for the universal No Rex model. The 'No Rex R1rho off res' references have all been deleted. The model conversion logic is also no longer needed and has been deleted.
Converted the relaxation dispersion GUI interface to the unified No Rex model. All of the MODEL_NOREX_R1RHO references have simply been deleted.
Converted the relaxation dispersion target function class to the unified No Rex model design. On top of removing all references to MODEL_NOREX_R1RHO, the aliasing of self.func now checks the experiment type list to determine which target function to use. This is not an ideal solution and will not handle mixed CPMG and R_1ρ experiment, however neither will the target functions yet. The creation of the off-resonance data structures has also been modified so that they are now R_1ρ independent. This allows the structures to be properly created while at the same time enabling this code to be compatible with off-resonance CPMG data in the future.
Removed the 'No Rex R1rho off res' model from the relax_disp.select_model user function frontend.
Removed all references to the 'No Rex R1rho off res' model in the system tests. In addition, the Relax_disp.test_convert_no_rex system test has been deleted as it no longer has a purpose. For the Relax_disp.test_model_nesting_and_param system test, to allow this to work the cdp.exp_type_list list is set to EXP_TYPE_LIST.
Removed all references to the 'No Rex R1rho off res' model in the unit tests.
Updated the No Rex dispersion model description in the relax manual. The universal nature of the model is now described, including the addition of the off-resonance CPMG and R_1ρ equations for the absence of chemical exchange. The R₁ parameter optimisation is also shortly covered.
Added a subsection to the dispersion chapter of the manual about R₁ parameter optimisation.
Added the R₁ parameter fitting GUI element to the dispersion GUI tab. This is a simple Boolean toggle element that allows the R₁ optimisation to be turned on. The value is passed into the auto-analysis.
Added the r1_fit argument to the relaxation dispersion auto-analysis. When this is True, the relax_disp.r1_fit user function will be called to turn R₁ parameter fitting on.
Added the relax_disp.spin_lock_offset user function to the dispersion GUI. This has been added to the pop up menu in the spectrum list GUI element, when the relax_disp_flag has been set. It simply mimics the relax_disp.spin_lock_field functionality already present. This follows from Task #7820.
Fix for the relax_disp.spin_lock_offset user function in the dispersion GUI tab. This is in the spectrum list element popup menu.
Added the offset column to the spectrum list GUI element for the dispersion analysis. This is to complete Task #7820. The spectrum list GUI element add_offset() method has been added to insert the offset column when the relax_disp_flag is set. This is called by the update_data() method to fill and update the GUI element.
Implemented the GUI test Relax_disp.test_bug_22501_close_all_analyse to catch bug #22501, 'Close all analyses' raises error.
Inserted intermediate system test, to profile R_2eff calculation for R_1ρ. System test is: Relax_disp.test_bug_9999_slow_r1rho_r2eff_error_with_mc. This system test actually fails, if one tries to do a grid search. This is related to the R_2eff values stored as dictionary, and pipe_control.minimise.grid_setup() will fail. The function 'isNaN(values[i])' cannot handle dictionary.
Modified intermediate system test Relax_disp.test_bug_9999_slow_r1rho_r2eff_error_with_mc to see if the initial grid search for I₀ and R_2eff estimation can be skipped. This is done by converting the exponential curve, to a linear curve, and calculate the best parameters by a line of best fit by least squares. This seems like a promising method as an initial estimator of I₀ and R_2eff. For 500 to 2000 Monte Carlo simulations, this could have an influence on the timings, as all grid searchs could be skipped.
Modified system test test_bug_9999_slow_r1rho_r2eff_error_with_mc to save data arrays. This is to prepare a profiling script.
Added start script with basic data for profiling the relax curve fit.
Created the Structure.test_create_diff_tensor_pdb system test. This is to show the failure of the structure.create_diff_tensor_pdb user function when no structural data is present.
Created the Structure.test_create_diff_tensor_pdb2 system test. This is to catch another situation leading to bug #22505, the failure of the structure.create_diff_tensor_pdb user function when no structural data is present.
Added an optimisation script for the test_suite/shared_data/diffusion_tensor/ellipsoid relaxation data. This is to help catch bug #22502, the geometric prolate diffusion representation does not align with axis in PDB, as reported by Martin Ballaschk. The PDB files of the optimised tensor demonstrate exactly the same problem as seen in the files attached to the bug report. The oblate and spherical diffusion tensor representations match that of the ellipsoid. But the prolate axis and tensor orientation are both different from the ellipsoid as well as themselves.
Updated the diffusion tensor PDB representation files. This replaces the broken prolate representation with the corrected representation.
Deleted the duplicated Structure.test_create_diff_tensor_pdb system test.
Created a number of system tests to check the diffusion tensor PDB representation. This is to prevent bugs such as #22502 from ever reappearing. The PDB file contents are hardcoded into the tests and checked. The tests include Structure.test_create_diff_tensor_pdb_ellipsoid, Structure.test_create_diff_tensor_pdb_oblate, Structure.test_create_diff_tensor_pdb_prolate, and Structure.test_create_diff_tensor_pdb_sphere.
Improved data checking for all of the Structure system tests. Before looping over the structural data, the number of lines in the real file and the newly generated file are compared. This avoids the situation whereby an empty file is produced, accidentally allowing the test to pass.
Modified following functions (time points are now saved at the [ei][mi][oi][di] index level, at this index level all time points are saved for the R_2eff point): interpolate_disp(), to interpolate time points, all time points through the original dispersion points di, are collected and then made unique - this time list can potentially be the largest of all time lists; interpolate_offset(), to interpolate time points, all time points through the original offset points, and then dispersion points di, are collected and then made unique - this time list can potentially be the largest of all time lists; plot_disp_curves_to_file(), to acquire the original relax_times points; return_r2eff_arrays(), to save all time points on the level of [ei][mi][oi][di]. At this index level, it will be a numpy array list with all time values used for fitting. Bug #22461: NS R1rho 2-site_fit_r1 has extremely high χ² value in system test Relax_disp.test_r1rho_kjaergaard_missing_r1.
Modified back_calc_r2eff() to accept interpolated time points. Bug #22461: NS R1rho 2-site_fit_r1 has extremely high χ² value in system test Relax_disp.test_r1rho_kjaergaard_missing_r1.
Modified target function of relax dispersion, to use the new list of time points, which are of higher dimension. Bug #22461: NS R1rho 2-site_fit_r1 has extremely high χ² value in system test Relax_disp.test_r1rho_kjaergaard_missing_r1.
Fix to system test Relax_disp.test_r1rho_kjaergaard_missing_r1(). After the relaxation times have been fixed, this model now return reasonable χ² values. The reported parameters are though quite different from all other models, and it seems something may still be wrong. Bug #22461: NS R1rho 2-site_fit_r1 has extremely high χ² value in system test Relax_disp.test_r1rho_kjaergaard_missing_r1.
Fix for system test Relax_disp.test_exp_fit(), where the spin.isotope was not set. The new call to return_r2eff_arrays(), when producing graphs, raise RelaxSpinTypeError() if no isotope is set. Bug #22461: NS R1rho 2-site_fit_r1 has extremely high χ² value in system test Relax_disp.test_r1rho_kjaergaard_missing_r1.
Modified the Relax_disp.test_r1rho_kjaergaard_missing_r1 system test to pass on 64-bit Linux systems. The accuracy of the checks of the optimised values have been decreased.
Moved the storing of relax time up before check of missing data in return_r2eff_arrays(). Bug #22461: NS R1rho 2-site_fit_r1 has extremely high χ² value in system test Relax_disp.test_r1rho_kjaergaard_missing_r1.
Fix for system test not adding spin.isotope to setup information. Bug #22461: NS R1rho 2-site_fit_r1 has extremely high χ² value in system test Relax_disp.test_r1rho_kjaergaard_missing_r1.
Fix for looping over data indices, where tilt_angles has the si index. Bug #22461: NS R1rho 2-site_fit_r1 has extremely high χ² value in system test Relax_disp.test_r1rho_kjaergaard_missing_r1.
Added Nikolai's original Matlab code to the lib.dispersion.ns_r1rho_2site module docstring. This is the code taken directly form the original funNumrho.m file, which was the origin of the code in this module.
Further extended the profiling script for curve fitting. Now profiling is in place for the implemented C code method in relax. A similar code should now be devised for numpy array for comparing. But this profiling shows that when contraints=True, is slowing down this procedure by a factor 10 X.
Further improved the profiling of relax curve fit. This profiling shows, that Python code is about twice as slow as the C code implemented. But it also shows that optimising with scipy.optimize.leastsq is 20 X faster. It also gives reasonable error values. Combining a function for a linear fit to guess the initial values, together with scipy optimise, will be an extreme time win for estimating R_2eff values fast. A further test would be to use relax Monte Carlo simulations for say 1000-2000 iterations, and compare to the errors extracted from estimated covariance.
Added verification script, that shows that using scipy.optimize.leastsq reaches the exact same parameters as minfx for exponential curve fitting. The profiling shows that scipy.optimize.leastsq is 10X as fast as using minfx (with no linear constraints). scipy.optimize.leastsq is a wrapper around wrapper around MINPACK's lmdif and lmder algorithms. MINPACK is a FORTRAN90 library which solves systems of nonlinear equations, or carries out the least squares minimization of the residual of a set of linear or nonlinear equations. The verification script also shows, that a very heavy and time consuming Monte Carlo simulation of 2000 steps, reaches the same errors as the errors reported by scipy.optimize.leastsq. The return from scipy.optimize.leastsq, gives the estimated covariance. Taking the square root of the covariance corresponds with 2X error reported by minfx. This could be an extremely time saving step, when performing model fitting in R_1ρ, where the errors of the R_2eff values, are estimated by Monte Carlo simulations. The following setup illustrates the problem. This was analysed on a MacBook Pro, 13-inch, Late 2011 with no multi-core setup. Script running is: test_suite/shared_data/dispersion/Kjaergaard_et_al_2013/2_pre_run_r2eff.py. This script analyses just the R_2eff values for 15 residues. It estimates the errors of R_2eff based on 2000 Monte Carlo simulations. For each residues, there is 14 exponential graphs. The script was broken after 35 simulations. This was measured to 20 minutes. So 500 simulations would take about 4.8 Hours. The R_2eff values and errors can by scipy.optimize.leastsq can instead be calculated in: 15 residues * 0.02 seconds = 0.3 seconds.
Moved the target function for minimisation of exponential fit into the target functions folder. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Implemented initial system test Relax_disp.test_estimate_r2eff for setting up the new user function to estimate R_2eff and errors by scipy. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Added front end user function relax_disp.r2eff_estimate to estimate R_2eff and errors by exponential curve fitting in scipy.optimize.leastsq. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Modified check for model, to accept model as input, for error printing. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Implemented back end for estimating R_2eff and errors by exponential curve fitting with scipy.optimize.leastsq. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Documentation fix for new exponential target function. Also added new function to estimate R_2eff and I₀ parameters, before minimisation. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Small changes to verification scripts, to use χ² function and use the scaling matrix correct. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Split up of system test test_r1rho_kjaergaard_missing_r1, into a verification part. This is to test the new R_2eff estimation, which should get the parameter values, as a this 2000 Monto Carlo simulation. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Modified system test Relax_disp.test_estimate_r2eff. This is to compare against errors simulated with 2000 MC. The parameters are comparable, but not equal. Mostly, it seems that the errors from scipy.optimize.leastsq, are twice as high than the Monte Carlo simulations. This affect model fitting, and the calculated χ² value.
Added system test Relax_disp.test_estimate_r2eff_error(). This is to get insight in the error difference between 2000 Monto Carlo simulations and then scipy.optimize.leastsq.
Add dependency check for scipy.optimize.leastsq. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Lowering precision in system test Relax_disp.test_r1rho_kjaergaard_missing_r1. This is R₁ estimation with MODEL_NS_R1RHO_2SITE. The lowering of precision is due different system precision.
Reused the dependency check "scipy_module", since leastsq() has been part of Scipy since 2003.
Moved target function for curve fitting with scipy into specific_analyses.relax_disp.estimate_r2eff. This will later include the backend specific_analyses.relax_disp.optimisation.estimate_r2eff() function and the code in the target_functions package. The code in target_functions.relax_disp_curve_fit is a lot more than just a target function, so it doesn't really belong in this package. This is also to isolate this experimental feature.
Isolated all code related to user function relax_disp.r2eff_estimate into independent module file. All has been isolated to: specific_analyses.relax_disp.estimate_r2eff.
Split function to minimise with scipy.optimize.leastsq out in estimate_r2eff module. This is to prepare for implementing with minfx.
Implemented first try to minimise with minfx in estimate_r2eff() function. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Implementation of the target_functions.relax_fit.jacobian() function. This follows from the discussions at http://thread.gmane.org/gmane.science.nmr.relax.devel/6807. The function will calculate the Jacobian matrix for the exponential curve-fitting module. The Jacobian can be used to directly calculate the covariance matrix, for example as described at https://www.gnu.org/software/gsl/manual/html_node/Computing-the-covariance-matrix-of-best-fit-parameters.html. The Jacobian is calculated using the help of the new exponential_dI() and exponential_dR() functions in the target_functions/exponential.c file. These calculate the partial derivatives of the exponential curve with respect to each model parameter separately. The implementation still needs testing and debugging.
Fixes for the new target_functions.relax_fit.jacobian() function. The Python list of lists is now correctly created and returned.
Turned off the optimisation constraints for the R2eff model in the dispersion auto-analysis. This follows from http://thread.gmane.org/gmane.science.nmr.relax.scm/22977/focus=6829. This model does not require constraints at all, and the constraints only cause the optimisation to take 10x longer to complete. Therefore the constraint flag has been set to False for the model.
Initial try to form the Jacobian and Hessian matrix for exponential decay. This can be tried with system test: relax -s Relax_disp.test_estimate_r2eff_error. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Intermediate step in estimate R_2eff module. It seems that minfx is minimising in a quadratic space because of the power of χ², while the general input to scipy.optimize does not do this. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Cleaned up target function for leastsq, since arguments to function can be extracted from class. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Tried to implement with scipy.optimize.fmin_ncg and scipy.optimize.fmin_cg, but cannot get it to work. The matrices are not aligned well. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Implemented the chi-squared gradient as a C module for the target functions. This simply translates the Python code into C to allow any target function C modules to build its own gradient function.
Implemented the target_functions.relax_fit.dfunc() gradient function. This is using the Python/C interface to provide a Python function for calculating and returned the chi-squared gradient for the exponential curves.
Implementation of the specific_analyses.relax_fit.optimisation.dfunc_wrapper() function. This interfaces with the target_functions.relax_fit C module and converts the gradient from a Python list to a numpy array.
The exponential curve-fitting gradient is now scaled by the scaling matrix.
Clean up of the end of the target_functions.relax_fit.dfunc() function.
Fixes for the target function chi-squared gradient C function.
Fixes for all of the exponential functions in target_functions/exponential.c. The condition whereby Rx is zero is now setting the value correctly - the exponential will be 1, not zero, hence the intensity and gradient values should not be zero.
Clean up of the target function C files (spacing fixes and removal of unused code).
Changed the argument and variable names in the C code chi-squared gradient function.
Modified all of the exponential curve functions and gradients in the C target function module. Instead of passing in the parameter vector, now the I₀ and R values are passed in separately. This is for greater code flexibility as the parameter order does not need to be known.
The parameter index is now passed into exponential_dI0() and exponential_dR(). This is for the relaxation curve-fitting C module so that the indices are not hardcoded.
The I₀ and R parameter indices are now defined in the target_function/relax_fit.h header file. This is to abstract the exponential curve parameter indices even more.
Big cleanup of estimate R_2eff module. This is to make the documentation more easy to read and understand. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Created 2 unit tests for the target_functions.relax_fit relax C module. These check the func() and dfunc() Python methods exposed by the module.
The relax_fit C module unit tests now check if the parameter scaling is functional.
Added several comments to the R_2eff estimate module. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Added a script and log file for calculating the numerical gradient for an exponential curve. This uses the data at http://thread.gmane.org/gmane.science.nmr.relax.devel/6807/focus=6840 and calculates the gradient using the scipy.misc.derivative() function both at the minimum and at a point away from the minimum. The values will be used to construct a unit test to check the C module implementation.
Created a unit test to check the dfunc() function of the relax_fit C module off the minimum.
Fixes for the target_functions.relax_fit C module unit tests. All values are now set to floats to avoid integer division issues.
Activated parameter scaling of the gradient in the test_dfunc_off_minimum() unit test. This is the test class test_suite.unit_tests._target_functions.test_relax_fit.Test_relax_fit.
The exponential curve numeric gradient script now uses only floating point numbers. This is to avoid integer truncation problems.
Fix for the script for calculating the numerical gradient for an exponential curve. The off-minimum derivative was not correctly calculated.
Increased the printouts for the script for calculating the numerical gradient for an exponential curve.
Bug fix for the chi-squared gradient calculation in the C module. The definition of the square() function needed extra brackets so that the 1/error² calculation would be 1/(error*error) rather than the incorrect 1/error*error form.
Fix for the test_dfunc_off_minimum() unit test. This is the test class test_suite.unit_tests._target_functions.test_relax_fit.Test_relax_fit. The wrong gradient was being scaled.
Switched the optimisation algorithm in test_suite/system_tests/scripts/relax_fit.py. This script, used by the Relax_fit.test_curve_fitting_height and Relax_fit.test_curve_fitting_volume system tests, now uses the BFGS optimisation. This is to demonstrate that the exponential curve gradient function dfunc() is implemented correctly and that more advanced optimisation algorithms can be used (excluding those that require the full Hessian d2func() function).
Got the method of 'Steepest descent' to work properly, by specifying the Jacobian correctly. The Jacobian was derived according to the χ² function. The key point was to evaluate the two derivative arrays for all times points, and then sum each of the two arrays together, before constructing the Jacobian. This clearly shows the difference between minfx and scipy.optimize.leastsq. scipy.optimize.leastsq takes as input a function F(x0), which should return the array of weighted differences between function value and measured values: "1. / self.errors * (self.calc_exp(self.times, *params) - self.values)". This will be an array with number of elements 'i' corresponding to number of elements. scipy.optimize.leastsq then internally evaluates the sum of squares -> sum[ (O - E)² ], and minimises this. This is the χ². Minfx requires the function to minimise before hand. So, the "func" should be χ². Then the dfunc, and d2func, should be derivative of χ², but all elements in the array should still be summed together. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Got the Quasi-Newton BFGS to work. This uses only the gradient, this gets the same results as 2000 Monte Carlo with simplex and scipy.optimize.leastsq. Error estimation still not provided. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Removed all code regarding scipy.optimize fmin_cg and fmin_ncg. This problem should soon be able to be solved with minfx. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Added initial documentation for multifit_covar. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Modified profiling script to use the new estimate R_2eff module. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Modified verify error script, to use new estimate R_2eff module. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Removed all unnecessary code from estimate R_2eff module. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
More removal of code. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Changed the array declarations in the target_functions/exponential C file and header. Instead of using the pointer format of *xyz, the array format of xyz[] is now being used. These are equivalent and the later is more obvious that this is an array.
Changed the array declarations in the target_functions/c_chi2 C file and header. Instead of using the pointer format of *xyz, the array format of xyz[] is now being used. These are equivalent and the later is more obvious that this is an array.
Shifted all of the parameter Python lists to C arrays into the new param_to_c() function. This is for the target_functions.relax_fit C module to avoid much duplicated code.
Removed the comment and docstring saying that the exponential curve-fitting gradient is unimplemented.
Updated the copyright notices in the C files of the target_functions directory.
Implemented the C version of the chi-squared Hessian. This is a direct translation of the Python code.
Changed the internal variables of the chi-squared gradient C code to match the Python code.
Standardisation of the array dimensionality in the target function C code. The new target_functions/dimensions.h header file defines MAX_PARAMS and MAX_DATA which is then included in the header files of all the other C files. All array declarations now explicitly specify the length of each dimension. The values of MAX_PARAMS and MAX_DATA have increased from 3 and 50 to 20 and 5000. This is to allow for models with more parameters and to allow a much larger number of input data points to be supported before memory corruptions happen. The data structures now take up more memory, but as the functions do not loop up to maximum but only the number of parameters and points specified, this will not make the code slower.
All of the C code chi-squared functions now have the array argument dimensions explicitly declared.
The target_functions/exponential.c file no longer includes exponential.h. This is not needed as exponential.h only contains the function definitions of the exponential.c file.
Clean up of the header and includes of the target_functions/c_chi2.c file. The square() function macro has been shifted to the header file and the stdio.h and math.h standard library headers are no longer included as they are not used.
Partly implemented the front end target_functions.relax_fit.d2func() C module Python function. This is not fully implemented as the exponential curve double partial derivatives are not implemented.
Implemented the exponential curve second partial derivative C functions. These are declared in the exponential.h header file and are now used by the Python function target_functions.relax_fit.d2func().
The square() function macro is now defined for the target_functions/exponential.c file. This is defined in the header, and now the exponential.h is included in the C file to access it.
Implemented the specific_analyses.relax_fit.optimisation.d2func_wrapper() function. This converts the numpy parameter array into a Python list, calls the target_functions.relax_fit.d2func() function with this list, converts the Hessian output list of lists into a numpy rank-2 array, and returns it. This will allow Newton optimisation to be used for the relaxation curve-fitting analysis.
Switched the optimisation algorithm in test_suite/system_tests/scripts/relax_fit.py. This script, used by the Relax_fit.test_curve_fitting_height and Relax_fit.test_curve_fitting_volume system tests, now uses Newton optimisation. This is to demonstrate that the exponential curve gradient function dfunc() and Hessian function d2func() are implemented correctly.
Added a script and log file for calculating the numerical gradient for an exponential curve. This uses the data at http://thread.gmane.org/gmane.science.nmr.relax.devel/6807/focus=6840 and calculates the Hessian using the numdifftools.Hessian object construct and obtain the matrix, both at the minimum and at a point away from the minimum. The values will be used to construct a unit test to check the C module implementation.
Fixes for the Hessian.py script for numerical integrating the Hessian for an exponential curve.
Implemented two unit tests to check the Hessian of the target_functions.relax_fit.d2func() function. This compares the calculated Hessian to the numerically integrated values from the test_suite/shared_data/curve_fitting/numeric_gradient/Hessian.py script, showing that the d2func() function is implemented correctly.
Modified profiling script, but it seems that the dfunc from target_functions.relax_fit does not work. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Modified estimate R_2eff module, to use C code. But system test Relax_disp.test_estimate_r2eff_error shows that the Jacobian is not correctly implemented to be called in minfx.
Created an initial test suite data directory for a mixed R_1ρ + CPMG dispersion analysis. The generate.py script will be extended in the future to generate both synthetic R_1ρ and CPMG data for a common exchange process. Such a data combination should show some minor flaws in the current design of the dispersion analysis and will help to solve these.
Improvements to the pipe_control.minimise.reset_min_stats() function. The minimise statistics resetting is now more elegantly implemented. And the sim_index keyword argument is accepted by the function and individual Monte Carlo simulation elements can now be reset.
Modified wrapper function for curve_fit, to only change to list type, if the type is a ndarray. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
The model-free reset_min_stats() function has been replaced with the pipe_control.minimise version. The specific_analyses.model_free.optimisation.reset_min_stats() function has been deleted and instead the pipe_control.minimise version is being used.
Implemented the first try to compute the variance of R_2eff and I₀, by the covariance. This uses the Jacobian matrix. The errors calculated, are though way to small compared 2000 Monte Carlo simulations. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Tried to implement the Jacobian from C code. This though also report errors which are to small. Maybe some scaling is wrong. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Modified profiling script to calculate timings. The timings for C code are: Simplex, with constraints = 2.192; Simplex, without constraints = 0.216; BFGS, without constraints = 0.079; Newton, without constraints = 0.031; This is pretty pretty fast. To this profiling script, I would also now add some verification on calculations.
Tried to verify solution to profiling script. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Set the constraints=False when doing Monte Carlo simulations for R_2eff. This is to speed up the Monte Carlo simulations by a factor X10, when estimating the error for R_2eff. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Implemented the use of "Newton" as minimisation algorithm for R_2eff curve fitting instead of simplex. Running the test script: test_suite/shared_data/dispersion/Kjaergaard_et_al_2013/2_pre_run_r2eff.py. For 50 Monte Carlo simulations, the time drop from: 3 minutes and 13 s, to 1 min an 5 seconds. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Changed the relax_fit.py sample script to use Newton rather than Simplex optimisation. This can lead to significantly faster optimisation times, as shown in the commit message http://article.gmane.org/gmane.science.nmr.relax.scm/23081.
Changed the optimisation description in the relaxation curve-fitting chapter of the manual. The script example has been converted to match the sample script, replacing the Nelder-Mead simplex algorithm with Newton optimisation, and removing the argument turning diagonal scaling off. All the text about only the simplex algorithm being supported due to the missing gradients and Hessians in the C module have been deleted. The text that linear constraints are not supported has also been removed - but this was fixed when the logarithmic barrier constraint algorithm was added to minfx.
By using minfx, and the reported Jacobian, it is now possible to get the exact same error estimation as scipy.optimize.leastsq. The fatal error was to set the weighting matrix with diagonal elements as the error. There weights are 1/errors². There is though some unanswered questions left. The Jacobian used, is the direct derivative of the function. It is not the χ² derivative Jacobian. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Fixed naming of functions, to better represent what they do in module of estimating R_2eff. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Implemented the Jacobian of exponential function in Python code. This now also gets the same error as leastsq and C code. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Tried to implement a safety test for linearly-dependent columns in the covariance matrix. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Fixes for the relax_disp.r2eff_estimate user function documentation. This is to allow the relax manual to compile again as the original documentation was causing LaTeX failures.
Clean up of the declarations in the target_functions.relax_fit C module. The Python list objects are now declared at the start of the functions, and then PyList_New() is called later on. This allows the code to compile on certain Windows systems.
Removed the user function to estimate the R_2eff values and errors with scipy.optimize.leastsq. With the newly implemented Jacobian and Hessian of the exponential decay function, the front-end to scipy.optimize.leastsq does not serve a purpose. This is because minfx is now as fast as scipy.optimize.leastsq, and can estimate the errors from the Jacobian to the exact same numbers as scipy.optimize.leastsq. In addition to that, the covariance can be calculated by QR decomposition. This adds additional feature for checking for a singular matrix. The back-end will still be kept in place for the coming tim, but could be removed later. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Added front-end to the new user function relax_disp.r2eff_err_estimate, which will estimate the R_2eff errors from a pipe and spins with optimised values of R_2eff and I₀. The covariance matrix can be calculated from the optimised parameters, and the Jacobian. Big care should be taken not to directly trust these results, since the errors are quite different compared to the Monte Carlo simulations. This implementation, will reach the exact same error estimation as scipy.optimize.leastsq. But with much better control over the data, and insight into the calculations. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Added method to automatically perform error analysis on peak heights. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Modified system test Relax_disp.test_estimate_r2eff() to first do a grid search, then minimise and then estimate the errors for R_2eff and I₀. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Added back-end to estimate R_2eff errors. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Fix to system test test_estimate_r2eff_error(), to first delete the old error estimations. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Added several tests to: test_estimate_r2eff_error, to compare different output from algorithms. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Cleaned up code in R_2eff error module. Also removed a non working Hessian matrix. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Moved code around, and made function multifit_covar() independent of class object. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Inserted checks for C module is available in module for estimating R_2eff error. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Removed unnecessary call to experimental Exp class. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Renamed system test, that test the user function for estimating the R_2eff error: test_estimate_r2eff_err, test the user function. test_estimate_r2eff_err_methods, test different methods for getting the error. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Added system test, Relax_disp.test_estimate_r2eff_err_auto and extended functionality to the auto-analyses protocol. If "exp_mc_sim_num" is set to "-1" and sent to the auto-analyses, the errors of R_2eff will be estimated from the covariance matrix. These errors is HIGHLY likely to be wrong, but can be used in an initial test fase, to rapidly produce data for plotting data. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Added script, to be used in GUI test. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Added GUI test Relax_disp.test_r2eff_err_estimate, to test the setting of MC sim to -1 for exponential R_2eff error estimation. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Added keyword "exp_mc_sim_num", to the auto-analyses in the GUI. This sets the number of Monte Carlo simulations for R_2eff error estimation in exponential curve fitting. When setting to -1, the errors are estimated from the covariance matrix. These errors are highly likely to be wrong, but can be used in Rapid testing of data and plotting. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Tried to click the "fit_r1" button in the GUI test, but receives an error: relax --gui-tests Relax_disp.test_r2eff_err_estimate, "AttributeError: 'SpinContainer' object has no attribute 'r1'". Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Moved the mc_sim_num GUI element in the analysis tab ip, as it is executed first. Also modified the tooltip. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Added a warning to the auto-analyses about error estimation from the covariance. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Removed yet another comma from GUI tooltip. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Formatting changes for the lib.periodic_table module. This is in preparation for extending the information content of this module.
Modified system test 'test_estimate_r2eff_err_auto', to use the GUI script. It seems to work perfect. This is to test against GUI script: test_r2eff_err_estimate Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Modified test_estimate_r2eff_err_auto, to set r1_fit to False. This still make the system test pass, and fit R₁. So this means R₁ fit button is not functioning properly. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Fix for warning message in the auto-analyses in the GUI. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Tried to improve docstring for API documentation. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Added all of the IUPAC 2011 atomic weights to the lib.periodic_table module. These will be useful for correctly calculating the centre of mass of a molecule.
The lib.periodic_table method for adding elements is now private.
Created the unit test infrastructure for the lib.periodic_table module. This includes one unit test of the lib.periodic_table.periodic_table.atomic_weight() function which has not been implemented yet.
Implemented the lib.periodic_table.periodic_table.atomic_weight() method. This returns the standard atomic weight of the atom as a float.
Yet another try to make the API documentation working. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Implemented system test Relax_disp.verify_estimate_r2eff_err_compare_mc for testing R_2eff error as function of Monte Carlo simulation. Note, since the name does not start with "test", but with "verify", this test will not be issued in the system test suite. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Converted the periodic table in lib.periodic_table into a dictionary type object. The new Element container has been added for storing the information about each element in the table. The Periodic_table object used the atomic symbol as a key for each Element instance.
Modified system test test Relax_disp.test_estimate_r2eff_err_methods() to show the difference between using the direct function Jacobian, or the χ² function Jacobian. Added also the functionality to the estimate R_2eff module, to switch between using the different Jacobians. The results show, that R_2eff can be estimated better.
Added isotope information to the lib.periodic_table module including mass number and atomic mass. A new Isotope data container has been added to store this information. The Periodic_table._add() method now returns the initialised Element container. This container has the _add_isotope() method which is used to initialise Isotope data containers with the mass number and atomic mass and append it to the list.
Created a unit test for the Periodic_table.atomic_mass() method. This method is not implemented yet.
Changed the method call in the new Test_periodic_table.test_get_atomic_mass unit test.
Fix for the Test_periodic_table.test_get_atomic_mass unit test - the method calls were incorrect.
Implemented the lib.periodic_table module Periodic_table.atomic_mass() method. This method will return either the atomic mass of an isotope or the standard atomic weight.
Changed the operation of the lib.structure.mass.centre_of_mass() function. Instead of using the lib.physical_constants.return_atomic_mass() function, the centre_of_mass() function instead uses the lib.periodic_table.periodic_table.atomic_mass() method. This is a huge improvement in that the exact mass of absolutely all elements are taken into account.
Deletion of the lib.physical_constants.return_atomic_mass() function and all relative atomic masses. These were inaccurate and only included a tiny subset of all standard atomic weight and isotope masses. The functionality has been replaced by the complete and 100% accurate complete Periodic_table object in the lib.periodic_table module.
Fix for the MolContainer.fill_object_from_gaussian() method. This is in the lib.structure.internal.molecules module. The Periodic_table.lookup_z_to_symbol() method in the lib.periodic_table module has been renamed to lookup_symbol().
Fix for the Periodic_table.lookup_symbol() method. The __init__() method of the Periodic_table has been reintroduced to initialise a fast atomic symbol lookup table. The _add() method then updates this table. And the lookup_symbol() method now uses this lookup table to correctly return the symbol.
Tiny fix for the Diffusion_tensor.test_create_diff_tensor_pdb_ellipsoid system test. The switch to using the lib.periodic_table module for atomic masses has caused the centre of mass of the ellipsoid to shift just enough that one ATOM coordinate in the PDB file has changed its last significant digit.
Created the lib.periodic_table.process_symbol() function. This will take an atomic symbol and return a copy of it with an uppercase first letter and lowercase second letter. This is used by the Periodic_table methods atomic_mass() and atomic_weight() to allow for non-standard symbol input, for example if the element name comes directly from the all uppercase PDB file format without translation.
Tried to scale the covariance matrix, as explained here: http://www.orbitals.com/self/least/least.htm. This does not work better. Also replaced "errors" to "weights" to the multifit_covar(), to better determine control calculations. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Added all gyromagnetic ratio information from lib.physical_constants to lib.periodic_table. The Periodic_table.gyromagnetic_ratio() method has been added to allow this value to be easily returned.
Added to back-end of R_2eff estimate module, to be able to switch between the function Jacobian or the χ² Jacobian. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Modified user function relax_disp.r2eff_err_estimate, to be able switch between the Jacobians. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Modified system test Relax_disp.verify_estimate_r2eff_err_compare_mc, to try the difference between the Jacobian. The results are: Printing the estimated R_2eff error as function of estimation from covariance and number of Monte Carlo simulations. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Deleted the gyromagnetic ratio values and return_gyromagnetic_ratio() function from lib.physical_constants.
Shifted all of relax to use the lib.periodic_table module for gyromagnetic ratios. The values and value returning function have been removed from lib.physical_constants and replaced by the Periodic_table.gyromagnetic_ratio() method in the lib.periodic_table module.
Started making functions in R_2eff estimate module, independent on the informations stored in the Class. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Cleaned up code in R_2eff estimate module, by making each function independent of class. This is to give a better overview, how the different functions connect together. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Made the user function, which estimates the R_2eff errors, use the Jacobian derived from χ² function. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Modified system test verify_estimate_r2eff_err_compare_mc() to first use the direct function Jacobian, and then the χ² derived Jacobian. This shows the result better. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Added digit to printout in R_2eff estimate module. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Locked values for system test test_estimate_r2eff_err, to estimate how the R_2eff error estimation reflects on fitted parameters. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
More locking of values, when trying to use different methods for estimating R_2eff err values. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
More locking of values. This actually shows, that errors should be estimated from the direct Jacobian. Not, the χ² Jacobian. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Reverted the logic, that the χ² Jacobian should be used. Instead, the direct Jacobian exponential is used instead. When fitting with the estimated errors from the direct Jacobian, the results are MUCH better, and comparable to 2000 Monte Carlo simulations. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Various precision fixes for different machine precision. This is in: verify_r1rho_kjaergaard_missing_r1 Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
First attempt at properly implementing the target_functions.relax_fit.jacobian() function. This is now the Jacobian of the chi-squared function. A new jacobian_matrix data structure has been created for holding the matrix data prior to converting it into a Python list of lists. The equation used was simply the chi-squared gradient whereby the sum over i has been dropped and the i elements are stored in the second dimension of matrix.
Speed up of the target_functions.relax_fit C module. The variances are now pre-calculated in the setup() function from the errors, so that the use of the square() function is minimised. The chi-squared equation, gradient, and Hessian functions now accept the variance rather than standard deviation argument and hence the squaring of errors has been removed. This avoids a lot of duplicated maths operations.
Alphabetical ordering of global variable declarations in the target_functions.relax_fit header file.
Added RelaxError, if less than 2 time points is used for exponential curve fitting in R_2eff. This follows: http://thread.gmane.org/gmane.science.nmr.relax.user/1718 http://thread.gmane.org/gmane.science.nmr.relax.user/1735 Specifically, data was attached here: http://thread.gmane.org/gmane.science.nmr.relax.user/1735/focus=1736.
Added system test Relax_disp.test_bug_atul_srivastava(), to catch a bug missing raising a RelaxError, since the setup points to a situation where the data shows it is exponential fitting, but only one time point is added per file. This follows: http://thread.gmane.org/gmane.science.nmr.relax.user/1718 http://thread.gmane.org/gmane.science.nmr.relax.user/1735 Specifically, data was attached here: http://thread.gmane.org/gmane.science.nmr.relax.user/1735/focus=1736.
Parameter precision lowered for Relax_disp.test_estimate_r2eff_err_auto(). This is due to change to C code. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Created the select.display user function. This simply displays the current spin selections of all spins. In the future it can be extended to display the interatomic data container selections, domain selections, etc.
Fix for system test: test_estimate_r2eff_err_auto(). The Jacobian to estimate the errors has been changed from the direct function Jacobian, to the Jacobian of the χ² function. This changes the R_2eff error predictions, and hence parameter fitting. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Implemented the direct Jacobian in Python, to be independent of C code in development phase. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Activated all method try in: system test Relax_disp.test_estimate_r2eff_err_methods. This is to quickly estimate errors from all different methods. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Fix to system test: test_estimate_r2eff_err_auto, which now checks the values for the direct Jacobian. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Increased the number of time points for exponential curve fitting to 3.
Fix to weight properly according to if minimising with direct Jacobian or χ² Jacobian. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Fix to system test test_estimate_r2eff_err_methods, after modification of weighting. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Switched in estimate_r2eff_err() to use the χ² Jacobian from C code, and Jacobian from Python code. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Removed all references to test values which was received by wrong weighting. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Better error checking in the relaxation dispersion overfit_deselect() API method. The model must be set for this procedure to work, and the method now checks that this is the case.
Better error checking for the specific_analyses.relax_disp.average_intensity() function. This function would fail with a traceback if a peak intensity error analysis had not yet been performed. Now it fails instead with a clean RelaxError so that the user knows what is wrong.
Tried implementing getting the χ² gradient, using target_function.chi2.dchi2(). The output seem equal. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Replaced the way to calculate the χ² Jacobian, for exponential fit in minfx. This is only for the test class, but reuses library code. This should make it much easier in the future to implement χ² gradient functions to minfx, since it is only necessary to implement the direct gradient of the function, and then pass the direct gradient to χ² library, which turn it into the χ² gradient function which minfx use. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Moved unnecessary function in R_2eff error estimate module into experimental class. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Implemented system test: test_bug_negative_intensities_cpmg, to show lack of error message to user. Maybe these spins should be de-selected, or at least show a better warning. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
An attempt at documenting the Monte Carlo simulation verses covariance matrix error estimates. This is for the R_2eff and I₀ parameters of the exponential curves. For the Monte Carlo errors, 10000 simulations were preformed. This means that these errors can perform as a gold standard by which to judge the covariance matrix technique. Currently it can be seen that the relax_disp.r2eff_err_estimate user function with the chi2_jacobian flag set to True performs extremely poorly.
Reintroduced the original target_functions.relax_fit.jacobian() function. The new function for the Jacobian of the chi-squared function has been renamed to target_functions.relax_fit.jacobian_chi2() so that both Python functions are accessible within the C module.
Epydoc fixes for the pipe_control.mol_res_spin.format_info_full() function.
Epydoc docstring fixes for many methods in the relaxation dispersion auto-analysis module.
If math domain errors are found when calculating the two point R_2eff values, the point is being skipped. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Moved intensity negative value from reference to CPMG point.
Modified system test test_bug_negative_intensities_cpmg, to prepare for testing number of R_2eff points. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Comparison of 10,000 Monte Carlo simulations to a different covariance matrix error estimate. The covariance_matrix.py script has been duplicated and the chi2_jacobian argument of the relax_disp.r2eff_err_estimate user function has been changed from True to False. As can be seen in the 2D Grace plots, this error estimate is incredibly different. The R_2eff errors are overestimated by a factor of 1.9555, which indicates that the Jacobian or covariance matrix formula are not yet correct.
The target_functions.relax_fit C module Python function jacobian_chi2() is now exposed. This was previously not visible from within Python.
Added a script and log file for calculating the numerical Jacobian for an exponential curve. This uses the data at http://thread.gmane.org/gmane.science.nmr.relax.devel/6807/focus=6840 and calculates the Jacobian using the numdifftools.Jacobian object construct and obtain the matrix, both at the minimum and at a point away from the minimum. The values will be used to construct a unit test to check the C module implementation.
Created two unit tests showing the target_functions.relax_fit.jacobian() function is correct. This compares the calculated Jacobian to the numerically integrated values from the test_suite/shared_data/curve_fitting/numeric_gradient/jacobian.py script.
Renamed the test_data/shared_data/curve_fitting/numeric_gradient/ directory to numeric_topology. This is to better reflect that it contains numeric approximations to the gradient, Hessian, and Jacobian.
Added a script and log for calculating the numerical chi-squared Jacobian for an exponential curve. This uses the data at http://thread.gmane.org/gmane.science.nmr.relax.devel/6807/focus=6840 and calculates the chi-squared Jacobian using the numdifftools.Jacobian object construct and obtain the matrix, both at the minimum and at a point away from the minimum. The values will be used to construct a unit test to check the C module implementation.
Fix for the chi-squared Jacobian numerical approximation script. The function was modified to that a list of chi-squared elements are returned, i.e. the sum part of the chi-squared equation has been removed.
Created two unit tests showing the target_functions.relax_fit.jacobian_chi2() function is correct. This compares the calculated chi-squared Jacobian to the numerically integrated values from the test_suite/shared_data/curve_fitting/numeric_topology/jacobian_chi2.py script.
Added a script and log for calculating the numerical covariance matrix for an exponential curve. This uses the data at http://thread.gmane.org/gmane.science.nmr.relax.devel/6807/focus=6840 and calculates the covariance matrix via the Jacobian calculated using the numdifftools.Jacobian object construct and obtain the matrix, both at the minimum and at a point away from the minimum. The covariance is calculated as inv(J^T.W.J).
Added a script and log for calculating the exponential curve parameter errors via bootstrapping. This uses the data at http://thread.gmane.org/gmane.science.nmr.relax.devel/6807/focus=6840 and calculates the parameter errors via bootstrapping. As the parameters at the minimum are the exact parameter values, bootstrapping and Monte Carlo simulation converge and hence this is a true error estimate. 200,000 simulations where used, so the parameter errors are extremely accurate.
Modified module to estimate R_2eff errors, to use the C code Jacobian. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Modified system test test_estimate_r2eff_err_methods, to check all Jacobian methods are correctly implemented. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Added more print out information, when log(I / I_ref) is negative, and raising errors. This can help the user track back information to the error more easily.
Improved system test test_bug_negative_intensities_cpmg, by counting number of R_2eff points. Spin 4, which has one negative intensity, is expected to have one less R_2eff point. This makes sure, that all CPMG data set can be loaded and analysed, even if some peaks are very weak are fluctuating with error level.
Fix for also storing 'r1_fit' to cdp even though it is set to False. Bug #22541: The R₁ fit flag does not work in the GUI.
Cleanup in GUI test Relax_disp.test_r2eff_err_estimate. This now passes after previous commit. Bug #22541: The R₁ fit flag does not work in the GUI.
Added model DPL94, to be tested in GUI test Relax_disp.test_r2eff_err_estimate. This shows that the bug is still there. Bug #22541: The R₁ fit flag does not work in the GUI.
Fix for system test test_estimate_r2eff_err and test_r1rho_kjaergaard_missing_r1, where r1_fit=True, needed to be send to Auto_analyses. Bug #22541: The R₁ fit flag does not work in the GUI.
API documentation fixes.
Moved multifit_covar into lib.statistics, since it is an independent module. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Moved "func_exp_grad" into experimental class for different minimisation methods. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Improved documentation to user function relax_disp.r2eff_err_estimate, and removed the possibility to use the χ² Jacobian, as this is rubbish. But the back-end still have this possibility, should one desire to try this. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Moved the argument 'chi2_jacobian' as the last argument in estimate_r2eff_err. This argument is highly likely not to be used, but is kept for future testing purposes. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Fix to experimental class for fitting with different methods. After moving the function into class, 'self' should be added to the function. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Fix to system test test_estimate_r2eff_err, after removing the possibility to use the χ² Jacobian. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Fix for system test test_estimate_r2eff_err_methods. The function was called wrong in experimental class. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Initial try write comments how to generalize the scaling of the covariance according to the reduced χ² distribution. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
First try to make a test script for estimating efficiency on R_2eff error calculations. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Added number of simulations to 10,000 in test script, and varied the random number of time point per simulation between 3 and 10. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
In module for estimating R_2eff errors, removed "values, errors" to be send to function for gradient, since they are not used. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Added Jacobian to test script, and now correctly do simulations, per R_2eff points. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Improved analysing test script, with plotting. It seems that R_2eff error estimation always get the same result. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Added initial dataset for test analysis. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Deleted test data set. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Modified data script generator, to handle a situation with fixed 5 time points, and a situations with variable number of time points. Also modified analysis script. It seems, this has an influence how the error estimation is performing. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Added simulations that show, there is perfect agreement between Monte Carlo simulations and covariance estimation. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Inserted extra tests in system test Relax_disp.test_estimate_r2eff_err_methods to test that all values of R and I₀ are positive, and the standard deviation from Monte Carlo simulations are equal. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Inserted system test Relax_disp.test_finite_value, to illustrate the return of inf from C code exponential, when R is negative. This can be an issue, if minfx takes a wrong step when no constraints are implemented. Bug #22552: χ² value returned from C code curve-fitting return 0.0 for wrong parameters -> Expected influence on Monte Carlo sim.
Inserted possibility for bootstrapping in system test Relax_disp.test_estimate_r2eff_err_methods. This shows, that the bootstrapping method get the SAME estimation for R_2eff errors, as the estimate_r2eff_err() function. This must either mean, that the OLD Monte Carlo simulation was corrupted, or the creation of data in Monte Carlo simulations is corrupted.
Modified system test Relax_disp.verify_estimate_r2eff_err_compare_mc to include bootstrapping method. This shows there is excellent agreement between bootstrapping and estimation of errors from covariance, while relax Monte Carlo simulations are very much different. Boot strapping is the "-2": Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Added functionality to create peak lists, for virtual data. This is to compare the distribution of R_2eff values made by bootstrapping and Monte Carlo simulations. Rest of the analysis will be performed in relax. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Added initial peak lists to be analysed in relax for test purposes. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Added relax analysis script, to profile distribution of errors drawn in relax, and from Python module "random". It seems that relax draw a lot more narrow distribution of Intensity with errors, than Python module "random". This has an influence on estimated parameter error. This is a potential huge error in relax. A possible example of a catastrophic implementation of Monte Carlo simulations. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Added PNG image that show that the distribution which relax makes are to narrow. This is a potential huge flaw in implementation of Monte Carlo simulations. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Modified analysis script, to also make histogram of intensities. This shows that the created intensities are totally off the true intensity. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Comment fix to system test Relax_disp.test_estimate_r2eff_err_methods, after the found of bug in relax. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting. Bug #22554: The distribution of intensity with errors in Monte Carlo simulations are markedly more narrow than expected.
Cleaned up user function for estimating R_2eff errors. Extensive tests have shown, there is a very good agreement between the covariance estimation, and Monte Carlo simulations. This is indeed a very positive implementation. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting. Bug #22554: The distribution of intensity with errors in Monte Carlo simulations are markedly more narrow than expected.
Removed all junk comments from module for R_2eff error estimation. The module runs perfect as it does now. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting. Bug #22554: The distribution of intensity with errors in Monte Carlo simulations are markedly more narrow than expected.
Fix for inf values being returned from C code exponential function. Values are now converted to high values. This fixes system test Relax_disp.test_finite_value. Example: x = np.array([np.inf, -np.inf, np.nan, -128, 128]), np.nan_to_num(x), array([ 1.79769313e+308, -1.79769313e+308, 0.00000000e+000, -1.28000000e+002, 1.28000000e+002]). Bug #2255: χ² value returned from C code curve-fitting return 0.0 for wrong parameters -> Expected influence on Monte Carlo sim. Ref: http://docs.scipy.org/doc/numpy/reference/generated/numpy.nan_to_num.html.
Initial try to reach constrained methods in minfx through relax. This is in system test Relax_disp.verify_estimate_r2eff_err_compare_mc() This though not seem to be supported.
Allow R_2eff model to reach constrained methods in minfx through relax. This is in system test Relax_disp.verify_estimate_r2eff_err_compare_mc() This though not seem to be supported.
Modified specific_analyses.relax_disp.parameters.r1_setup() to initialise the 'r1' variable. This relates to bug #22541, the R₁ fit flag does not work in the GUI. This is a hack, as all of the dispersion analysis code assumes that all parameters are initialised. This is a dangerous assumption that will have to be eliminated in the future.
The dispersion get_param_values() API method now calls the r1_setup() function. This relates to bug #22541, the R₁ fit flag does not work in the GUI. This is to make sure that the parameters are correctly set up prior to obtaining all parameter values. The R₁ parameter is dynamic hence r1_setup() needs to be called at any point model parameters are accessed, as the R₁ parameter can be turned on or off at any time with the relax_disp.r1_fit user function.
Yet another try to implement constrained method in verify_estimate_r2eff_err_compare_mc.
Another attempt to reach constrained method in minfx through relax. I would need to specify: l, lower bound constraint vector (l ≤ x ≤ u); u, upper bound constraint vector (l ≤ x ≤ u); c: user supplied constraint function; dc: user supplied constraint gradient function.
Added a derivation of the R_2eff/R_1ρ error estimate for the two-point measurement to the manual. This is from http://thread.gmane.org/gmane.science.nmr.relax.devel/6929/focus=6993 and is for the rate uncertainty of a 2-parameter exponential curve when only two data points have been collected. The derivation has been added to the dispersion chapter of the manual.
Equation fixes for the two-point exponential error derivation in the dispersion chapter of the manual.
Updated the minfx version numbers in the release checklist document. The version is now 1.0.10, which has not been released yet but will contain the implementation of the log-barrier constraint algorithm gradient and Hessian.
Fix for the minfx version checking logic in the dep_check module. Now newer versions of minfx will be handled.
Fixes for the Relax_disp.test_estimate_r2eff_err system test. The k_ex parameter value checks have all been scaled by 1e^-5 to allow for a meaningful floating point number comparison. The number of significant figures have also been scaled. This allows the test to now pass on one 64-bit GNU/Linux system.
Another fix for the minfx version checking in the dep_check module. The version_comparison() function has been created to perform a proper version number comparison by stripping trailing zeros, converting the two version numbers to lists of int and comparing the lists using the Python cmp() function. This will return -1 when the version number is too low, 0 when the versions are equal, and 1 when the version is higher than the minimum.
Added a button for the spectrum.error_analysis user function to the spectra list GUI element. This is placed after the 'Add' and 'Delete' buttons. The functionality could be improved by presetting the spectrum ID argument to anything the user has selected in the spectrum list.
Modified the behaviour of the spectrum.error_analysis button in the spectrum list GUI element. Now the subset argument of this user function will be pre-set to any spectra selected in the list.
Improvements for the spectrum.error_analysis button in the spectrum list GUI element. The user function is now launched as being modal so that the rest of the GUI freezes, and after the user function is executed the relax controller window is show and scrolled to the bottom.
Added Relax_disp system tests to black-list, if they depend on C code module.
Improvements for the spectrum.error_analysis button in the spectrum list GUI element. The subset argument is set to None if no spectra are selected.
Loosened a value check to allow the Relax_disp.test_r1rho_kjaergaard_missing_r1 system test to pass. This test fails on MS Windows systems.
Fix for the Relax_disp.test_estimate_r2eff_err_auto system test on MS Windows systems. One of the value checks has been loosened.
Python 2 vs. 3 compatibility fix for the pickle module. This is for the estimate_errors*.py scripts in the directory test_suite/shared_data/curve_fitting/numeric_topology/. The lib.compat.pickle module is now used to allow both Python versions to run relax.
Python 3 fix, the cmp(v1, v2) notation in the dep_check.version_comparison() function has been replaced with (v1 > v2) - (v1 < v2). This allows relax to run on Python 3.
Python 3 fix for the lib.periodic_table module, the Python string module does not exist in Python 3.
Created the user_functions.uf_translation_table list. The elements of this list are the names of user functions before and after a renaming. The list is provided for backwards compatibility for relax scripts, though it is not used yet.
Converted the user_functions.uf_translation_table object to a dictionary. This is for faster access which does not require looping.
The prompt UI now uses the user_functions.uf_translation_table dictionary. The modified runcode() function will now check if the command typed by the user is a function or method call and then will raise a RelaxError if the command name is in the user_functions.uf_translation_table dictionary, telling the user that the user function has been renamed to the new name in the translation table. This appears to have no effect in the script UI however.
Hack in the script UI for handling missing user functions due to it being renamed. This script UI requires a different solution as the prompt UI. The script is executed via the runpy Python module and there appears to be no clean way of catching each command before it is executed. So instead, prior to executing the script, the contents of the script are read and old user functions are searched for using re.search(). The old user function name has "(" appended to it in the search so that it is sure that it is a user function call. And the old function must have a space or newline character preceding it.

Bugfixes

MS Windows fixes to allow relax to run again. The code for eliminating the GNU readline ^[[?1034h escape code emission on Linux systems fails on Windows as the 'TERM' environmental variable does not exist in os.environ.
Fix for the relaxation dispersion analysis Monte Carlo simulation printouts on clusters. The multi-processor code was calling the print() function from the Slave_command.run() method, however this runs on the slave processor. This has been shifted to the Results_command.run() method which runs on the master once the results have been returned via the Results_command. Now the printout of the simulation number and cluster ID will be visible when running via OpenMPI on a cluster.
Bug fix for the lib.arg_check.is_num_tuple() function. There was a typo in two of the RelaxError objects so that non-existent errors were being raised.
Grace string fixes for the alignment tensor parameters defined in the base parameter_object module. This is essentially for allowing relax to run using Python 3. All Grace '\' characters need to be escaped as '\\' in Python strings.
Another Python 3 fix - the string.split function no longer exists, it is now only a string method.
Fix for replacing reduce function. This is a Python 3 fix, where this function has been removed. This was reported as a necessity in thread: http://thread.gmane.org/gmane.science.nmr.relax.devel/6544
Fix for bug #22411, the failure in loading a Bruker DC T1 data file. The problem was that there was an empty line with spaces. The logic for skipping empty lines could not handle lines with just whitespace. This has now been fixed.
Fix for bug #22501, "Close all analyses" raises error in the GUI. The problem was general for all analysis types. This used to work, but as it was not tested in the test suite, a regression occurred.
Fix for the return_r2eff_arrays() dispersion function for exponential curves. This is a partial solution for bug #22461. For the Relax_disp.test_r1rho_kjaergaard_missing_r1 system test, there are multiple relaxation times for each data set. For example, printing out the exp_type, frq, offset, point, ei, mi, oi, di, and relax_times data gives: R1rho 799777399.1 118.078 431.0 0 0 0 0 [0.0, 0.04, 0.1, 0.2]; R1rho 799777399.1 118.078 651.2 0 0 0 1 [0.0, 0.04, 0.1, 0.2, 0.4]. Instead of taking the first relaxation time of 0.0, now the maximum time is taken.
Fix for bug #22505, the failure of the structure.create_diff_tensor_pdb user function when no structural data is present. The solution was simple - the CoM of the representation is set to the origin when no structural data is present, and the check for the presence of data removed.
Another fix for bug #22505, the failure of the structure.create_diff_tensor_pdb user function when no structural data is present. Now the cdp.structure data structure is checked, when present, if it contains any data using its own empty() method.
Fix for bug #22502, the problem whereby the geometric prolate diffusion representation does not align with axis in PDB, as reported by Martin Ballaschk. This problem was not the main prolate tensor axis, but that the geometric object needed to be rotated 90 degrees about the z-axis to bring the object and axis into the same frame.
Fix for time not extracted for CPMG experiments in target_function. Bug #22461: NS R1rho 2-site_fit_r1 has extremely high χ² value in system test Relax_disp.test_r1rho_kjaergaard_missing_r1.
Fix for interpolating time points, when producing xmgrace files for CPMG experiments. Bug #22461: NS R1rho 2-site_fit_r1 has extremely high χ² value in system test Relax_disp.test_r1rho_kjaergaard_missing_r1.
Correction for catastrophic implementation of Monte Carlo simulations for exponential curve-fitting R_2eff values in the dispersion analysis. A wrong implemented "else if" statement, would add the intensity for the simulated intensity together with the original intensity. This means that all intensity values send to minimisation would be twice as high than usually (if spectra were not replicated). This was discovered for Monte Carlo simulations of R_2eff errors in exponential fit. This will affect all analyses using full relaxation exponential curves until now. By pure luck, it seems that the effect of this would be that R_2eff errors are half the value they should be. A further investigation shows, that for the selected data set, this had a minimum on influence on the fitted parameters, because the χ² value would be scaled up by a factor 4. Bug #22554: The distribution of intensity with errors in Monte Carlo simulations are markedly more narrow than expected. Task #7822: Implement user function to estimate R_2eff and associated errors for exponential curve fitting.
Added a minfx minimum version check to the dep_check module. This is to avoid problems such as that reported at bug #22408.

Links

For reference, the announcement for this release can also be found at following links:

Softpedia also has information about the newest relax releases:

relax 3.2 series

relax 3.2.3

Description

This is a major bugfix release and the first requiring numpy ≥ 1.6 to allow for faster calculations for certain analyses. There have been improvements to the GUI user functions, the ^[[?1034h escape code is finally suppressed on Linux systems, and the structure.com user function has been added. Bugfixes include the proper handling of R_2A⁰ and R_2B⁰ parameters in the relaxation dispersion models, the IT99 dispersion model t_ex parameter was incorrectly handled, the LM63 3-site dispersion models had a fatal mistake in its equations, files with multiple extensions (for example *.pdb.gz) are now correctly handled, and closing the free file format window in Mac OS X systems caused the GUI to freeze. Full details can be found below.

For this release, the Mac OS X framework used to build the universal 3-way (ppc, i386, x86_64) binaries for the stand-alone relax application has been updated. The relax application now bundles Python 2.7.8, numpy 1.8.1, scipy 0.14.0, nose 1.3.3, wxPython 2.9.3.1 osx-cocoa (classic), matplotlib 1.3.1, epydoc 3.0.1, mpi4py 1.3.1 and py2app 0.8.1. This should result in better formatted relax state and results files and give access to more advanced packages for power users to take advantage of.

Download

The new relax versions can be downloaded from http://www.nmr-relax.com/download.html. If binary distributions are not yet available for your platform and you manage to compile the binary modules, please consider contributing these to the relax project (described in section 3.6 of the relax manual, http://www.nmr-relax.com/manual/relax_distribution_archives.html).

CHANGES file

Version 3.2.3
(1 July 2014, from /trunk)
http://svn.gna.org/svn/relax/tags/3.2.3

Features

Improvements for a number of GUI elements used in the user function windows.
The ^[[?1034h escape code should now no longer be emitted by GNU readline on Linux systems.
Created the very basic structure.com user function for calculating the centre of mass. This is to simply allow an easy interface to the pipe_control.structure.mass.pipe_centre_of_mass() function.
Expansion of the REMARK section of the PDB file created for the internal structural object. This is visible when using the structure.write_pdb user function, as well as the many other user functions which create PDB files. The relax version as well as the file creation date are now recorded in the PDB file. This extra information should be very useful. Empty lines in the REMARK section improve the formatting.

Changes

Added proper sectioning to the release checklist document.
Added the upload script to the release checklist document.
Modified the Sequence GUI input element used for the user function list arguments. The first column is now of fixed with when titles are supplied. Previously when supplying titles, the width would be tiny and no text would be visible.
Added titles for all 3D coordinate user function arguments. This is for the Sequence GUI input element, and affects the frame_order.average_position, n_state_model.CoM and paramag.centre user functions.
The compilation of the C modules now respects the user defined environment. This is the patch from Justin attached to bug #22145. It has been modified to include a comment and remove a double empty line.
Bug fix for the compilation of the C modules now respects the user defined environment. The problem was that on Mac OS X (as well as other systems), that these environmental variables were not defined and hence the scons commands would all fail with a KeyError and traceback. Now the keys in the os.environ dictionary are being searched for before they are set.
Fix for the wxPython link in the installation chapter of the manual. This was pointing to the scipy website for some reason.
Changed the Python readline link for MS Windows in the installation chapter of the manual. This now points to https://pypi.python.org/pypi/pyreadline as the iPython link is broken.
Implemented system test Relax_disp.test_bug_22146_unpacking_r2a_r2b_cluster. This is to catch the wrong unpacking of R_2A⁰ and R_2B⁰ when performing a clustered full dispersion model analysis. Bug #22146 Unpacking of R_2A⁰ and R_2B⁰ is performed wrong for clustered "full" dispersion models.
Extended system test Relax_disp.test_bug_22146_unpacking_r2a_r2b_cluster for B14 full model. This is to catch the wrong unpacking of R_2A⁰ and R_2B⁰ when performing a clustered full dispersion model analysis. Bug #22146 Unpacking of R_2A⁰ and R_2B⁰ is performed wrong for clustered "full" dispersion models.
Extended system test Relax_disp.test_bug_22146_unpacking_r2a_r2b_cluster for NS CPMG 2-site 3D full model. This is to catch the wrong unpacking of R_2A⁰ and R_2B⁰ when performing a clustered full dispersion model analysis. Bug #22146 Unpacking of R_2A⁰ and R_2B⁰ is performed wrong for clustered "full" dispersion models.
Extended system test Relax_disp.test_bug_22146_unpacking_r2a_r2b_cluster for NS CPMG 2-site star full model. This is to catch the wrong unpacking of R_2A⁰ and R_2B⁰ when performing a clustered full dispersion model analysis. Bug #22146 Unpacking of R_2A⁰ and R_2B⁰ is performed wrong for clustered "full" dispersion models.
Added synthetic data generator script which created the data to test against. Bug #22146 Unpacking of R_2A⁰ and R_2B⁰ is performed wrong for clustered "full" dispersion models.
Split system test Relax_disp.test_bug_22146_unpacking_r2a_r2b_cluster up in different tests. A setup function which is: setup_bug_22146_unpacking_r2a_r2b_cluster(self, folder=None, model_analyse=None): And then the tests: test_bug_22146_unpacking_r2a_r2b_cluster_B14 test_bug_22146_unpacking_r2a_r2b_cluster_CR72 test_bug_22146_unpacking_r2a_r2b_cluster_NS_3D test_bug_22146_unpacking_r2a_r2b_cluster_NS_STAR. Bug #22146 Unpacking of R_2A⁰ and R_2B⁰ is performed wrong for clustered "full" dispersion models.
Modified profiling script to get closer to the implementation in relax. An additional test function is setup to figure out how to reshape the numpy arrays in the target function. Bug #22146 Unpacking of R_2A⁰ and R_2B⁰ is performed wrong for clustered "full" dispersion models.
Updated profiling text for CR72 model. Now it is tested for 3 fields. This is related to: Task #7807: Speed-up of dispersion models for Clustered analysis.
Added searching for environment variable PYTHON_INCLUDE_DIR if Python.h is not found in standard Python library. This can be very handsome, if one has a Python virtual environment for multiple users. This relates to the wiki page: http://wiki.nmr-relax.com/Epd_canopy.
The lib.compat.norm() replacement function for numpy.linalg.norm() now handles no axis argument. This is to allow the function to be used in all cases where numpy.linalg.norm() is used, while providing compatibility with the axis argument and all numpy versions.
Fix for the scons target for compiling the relax manual when using a repository checkout copy. The method for compiling the relax manual was calling the version.revision() function, however this has been replaced a while ago by the version.repo_revision variable.
Created two unit tests for the lib.io.file_root() function. The second of the tests demonstrate a failure of the function if multiple file extensions are present.
Lowered χ² value test in system test Relax_disp.test_bug_22146_unpacking_r2a_r2b_cluster_NS_STAR. This is due to the data produced on 32 bit machine, and tested on 64 bit machines. The error was: AssertionError: 2.4659455670347743e-05 != 0.0 within 7 places. The reason for this is due to truncation artifacts.
Fix for wrong path testing of Python.h. Python.h would be in PYTHON_PREFIX/include/pythonX.Y/Python.h and not in PYTHON_PREFIX/include/Python.h.
Better handling of the control-C keyboard interrupt signal in the relax test suite. This includes two changes. The Python 2.7 and higher unittest.installHandler() function is now called, when present, to terminate all tests using the unittest module control-C handler. The second change is that the keyboard interrupt signal is caught in a try-except statement, a message printed out, and the tests terminated. This should be an improvement for all systems.
Adding last profiling information for model CR72.
Added system test for model LM63 3-site. According to results folder in test_suite/shared_data/dispersion/Hansen/relax_results/LM63 3-site. This should pass, but it doesn't.
Created an initial Relax_disp.test_lm63_3site_synthetic system test. This should have been set up a long time ago. It uses the synthetic noise-free data in the test_suite/shared_data/dispersion/lm63_3site directory which was created for a system test but never converted into one. The test still needs modifications to allow it to pass.
Modifications for the Relax_disp.test_lm63_3site_synthetic system test. The r2eff_values.bz2 saved state file has been updated, as it was too old to use in the test. The test has also had a typo bug fixed and the data pipe name updated. The test now also checks all of the optimised values.
Removed system test test_hansen_cpmg_data_to_lm63_3site. This was a temporary implementation and has been replaced with system test Relax_disp.test_lm63_3site_synthetic.
Fixes for all of the relaxation dispersion system tests which were failing with the new minfx code. Due to the tuning of the log barrier constraint algorithm in minfx in the commit at http://article.gmane.org/gmane.science.mathematics.minfx.scm/25, many system tests needed to be slightly adjusted. Two of the Relax_disp.test_tp02_data_to_* system tests were also failing as the optimisation can no longer move out of the minimum at p_A = 0.5 for one spin (due to the low quality grid search in the auto-analysis).
Updated the release checklist document for the new 1.0.7 release of minfx.
Fixes for the Relax_disp.test_hansen_cpmg_data_missing_auto_analysis system test. The p_A parameter is no longer tested for one spin as it moves to random values on different operating systems and 32 vs. 64-bit systems. This is because this spin experiences no exchange, both Δω and k_ex are zero.
Decreased the value checking precision in the Relax_disp.test_hansen_cpmg_data_to_lm63 system test. This is to allow the test to pass on certain operating systems and 32-bit systems.
Modified the precision of the output from the relax_disp.sherekhan_input user function. This is simply to allow the Relax_disp.test_sod1wt_t25_to_sherekhan_input system test to pass on certain 32-bit systems, as the float output to 15 decimal places is not always the same. This system test has been updated for the change.
Modified the Relax_disp.test_sprangers_data_to_mmq_cr72 system test to pass on certain systems. This test fails on 32-bit Linux (and probably other systems as well). To fix the test, the k_ex values are all divided by 100 before checking them to 4 decimal places of accuracy.
Improved how the relax installation path is determined in the status object. If the path cannot be found, the current working directory is then checked if it is where relax is installed. This is needed when importing modules outside of relax.
Hack to permanently eliminate the ^[[?1034h escape code being produced on Linux systems. This is produced by importing the readline module. The escape code will be sent to STDOUT every time relax is executed, so it will be present in all log files. The problem is the TERM environmental variable being set to 'xterm'. The hack simply sets TERM to an empty string.
More hacks for permanently eliminating the ^[[?1034h escape code being produced on Linux systems. This is a nasty feature of the GNU readline library. It is now also turned off in the dep_check module, suppressing ^[[?1034h in Python scripts which import only parts of relax.
Numpy version 1.6 or higher is now required to be able to run relax. This follows from the series of messages: http://www.mail-archive.com/relax-devel@gna.org/msg06288.html, http://www.mail-archive.com/relax-devel@gna.org/msg06289.html, http://www.mail-archive.com/relax-devel@gna.org/msg06327.html, and http://www.mail-archive.com/relax-devel@gna.org/msg06335.html. If too many users complain, maybe this change can be reverted later. This minimal numpy version is needed for many of the speed ups going in the relaxation dispersion and frame order analyses. It is required for the numpy ufunc out arguments and for the numpy.eigsum() function. These will likely be used in other analyses in the future for improving the speed of relax, so it might affect users of other analyses later on.
Updated the numpy minimal dependency in the installation chapter of the manual to version 1.6.
Added better epydoc sectioning to the lib.dispersion.ns_cpmg_2site_expanded module docstring. This is to better separate the original scripts used to document the code evolution.
Empty lines are now handled by the lib.structure.pdb_write.remark() function. By supplying the remark as None, empty lines can now be created in the REMARK section of a PDB file. This can be used for nicer formatting.
Fixes for the Diffusion_tensor system tests due to the recent PDB file changes. Prior to the comparison of the generated PDB files, all REMARK PDB lines are now stripped out.
Fixes for all system tests failing due to the expanded and improved PDB REMARK section. The system tests now remove all REMARK records prior to comparing file contents. The special strip_remarks() system test method has been created to simplify the stripping process.
Fix for the software verification tests. The recent expansion and improvements of the REMARK records created by the internal structural object PDB writing method imported the relax version to place this information into the PDB files. However this breaks the relax library design, as shown by the verification tests. Instead the relax version information is being taken from the lib.structure.internal.object.RELAX_VERSION variable. This defaults to None, however the version module now sets this variable directly when it is imported so that it is always set to the current relax version when running relax.
General Python 3 fixes via the 2to3 script.
Removed the lib.compat.sorted() function which was providing Python2.3 compatibility. For a while now, relax has been unable to run on Python versions less than 2.5. Therefore there is no use for having this replacement function for Python ≤ 2.3 which was being placed into the builtins module.
Python 3 fixes for the entire codebase using the 2to3 script. The command used was: 2to3 -j 4 -w -f xrange .
The internal structural object add_molecule() and has_molecule() methods are now model specific. This allows for finer control of structural object.
Created the new lib.structure.files module. This currently contains the single find_pdb_files() function which will be used to find all *.pdb, *.pdb.gz and *.pdb.bz2 versions of the PDB file in a given path.
Fix for the breakage of the relax help system. This was reported at http://thread.gmane.org/gmane.science.nmr.relax.devel/6481. The problem was that the TERM environmental variable was turned off to avoid the GNU readline library on Linux systems emitting the ^[[?1034h escape code. See the message at http://thread.gmane.org/gmane.science.nmr.relax.devel/6481/focus=6489 for more details. However the Python help system obviously requires this environmental variable. Now only if the TERM variable is set to 'xterm' will it be reset, and to 'linux' instead of the blank string "". This does not affect any relax releases.

Bugfixes

Fix for the wrong unpacking of R_2A⁰ and R_2B⁰ in model CR72 full. Bug #22146 Unpacking of R_2A⁰ and R_2B⁰ is performed wrong for clustered "full" dispersion model
Fix for the wrong unpacking of R_2A⁰ and R_2B⁰ in model B14 full. Bug #22146 Unpacking of R_2A⁰ and R_2B⁰ is performed wrong for clustered "full" dispersion models.
Fix for the wrong unpacking of R_2A⁰ and R_2B⁰ in model NS CPMG 2-site 3D full model. Bug #22146 Unpacking of R_2A⁰ and R_2B⁰ is performed wrong for clustered "full" dispersion models.
Fix for the wrong unpacking of R_2A⁰ and R_2B⁰ in model NS CPMG 2-site star full model. Bug #22146 Unpacking of R_2A⁰ and R_2B⁰ is performed wrong for clustered "full" dispersion models.
Bug fix for the lib.io.file_root() function for multiple file extensions. The function will now strip off all file extensions.
Fix for bug #22210, the failure of the LM63 3-site dispersion model. The problem is described in the bug report - the multiplication in the tanh() function is a mistake, it must be a division.
Fix for the Library.test_library_independence verification test on MS Windows. The tearDown() method now uses the error handling test_suite.clean_up.deletion() function to remove the copied version of the relax library.
Fixed the packing out of parameter t_ex for global analysis in model IT99. Bug #22220: Unpacking of parameters for global analysis in model IT99, is performed wrong.
Fix for bug #22257, the freezing of the GUI after using the free file format window on Mac OS X. This is a recurring problem in Mac OS X as it cannot be tested in the relax test suite. The problem is with wxPython. The modal dialogs, such as the free file format window, cannot be destroyed on Mac OS X using wx.Dialog.Destroy() - this kills wxPython and hence kills relax. The problem does not exist on any other operating system. To fix this, all wx.Dialog.Destroy() calls have been replaced with wx.Dialog.Close().

Links

For reference, the announcement for this release can also be found at following links:

Softpedia also has information about the newest relax releases:

relax 3.2.2

Description

This is a major feature and bugfix release. It includes a large speed up of all analytic relaxation dispersion models, the correct handling of edge case failures in all models of the dispersion analysis, a number of fixes for the handling of list-type data in the GUI user function windows including the fatal GUI crashes on Mac OS X systems, and many other bug fixes. Please see below for a full list of features, changes and bugfixes. All users of the dispersion analysis, the relax GUI, or Mac OS X systems are recommended to upgrade to this newest version.

Download

The new relax versions can be downloaded from http://www.nmr-relax.com/download.html. If binary distributions are not yet available for your platform and you manage to compile the binary modules, please consider contributing these to the relax project (described in section 3.6 of the relax manual, http://www.nmr-relax.com/manual/relax_distribution_archives.html).

CHANGES file

Version 3.2.2
(5 June 2014, from /trunk)
http://svn.gna.org/svn/relax/tags/3.2.2

Features

Large speedups of all analytical relaxation dispersion models by converting the R_2eff calculations and value error checking from single values to numpy arrays.
Edge cases where function failures occur are now properly handled for all analytical relaxation dispersion models.
Completion of the frame_order.pdb_model user function backend for the frame order PDB representation.
relax will now detect when files with *.gz or *.bz2 file extensions are being created and automatically gzip or bzip compress the file.

Changes

Small speed up for all the isotropic cone and pseudo-elliptic cone frame order models. The vector length calculation for the numeric PCS integration has been simplified and shifted outside of a loop to take advantage of the speed of numpy.
All three file arguments for the pymol.frame_order user function are now optional.
Updated all the API documentation links in the dispersion chapter of the manual. These were pointing to http://www.nmr-relax.com/api/3.1/ whereas they should now be point to http://www.nmr-relax.com/api/3.2/.
Modified a printout in the 'devel_scripts/code_validator' script. This is to clarify that the first method of a class does not need two preceding empty lines.
Shifted some functions from lib.structure.geometric into their own modules. The angles_regular() and angles_uniform() functions are now in the lib.structure.angles module, and the get_proton_names in lib.structure.conversion.
Deletion of the pipe_control.structure.main.create_cone_pdb() function. This is only used in the frame order analysis, but has been made redundant by the lib.structure.represent.cone.cone() function.
Completed the frame_order.pdb_model user function backend for the frame order PDB representation. Most of this backend, including the axes and cone representations, had been broken for quite a while and were being skipped with an early return statement. This has now been made functional and a few fixes have been made. For the 'rotor' and 'free rotor' model, the neg_cone argument is now ignored so that only one model is produced in the final frame order PDB representation file. For all other models, the rotor representation is no longer centred to the point on axis closest to the centre of mass, as the pivot is unambiguously defined. The rotor representation has also been made larger in these models so that it is outside of the cone, and the propeller blades are now staggered.
Modified py_type from "list" to "float_array" in uf_object type in user function dx.map. Bug #22035 The dx.map user function is broken in the GUI.
Added py_type "list_val_or_list_of_list_val" to be handled in GUI uf_objects. Bug #22035 The dx.map user function is broken in the GUI.
Modified the frame order constraints so that cone_{θ_x} ≤ cone_{θ_y}. The linear_constraints() function docstring has been updated to include this constraint.
Set dim=4 when setting chi surface level in user function dx.map.
Fix for the n_state_model.cone_pdb user function for the recent internal structural object changes. The cone arguments should now be called cone_obj.
Renamed the relax_disp.set_grid_r20_from_min_r2eff user function to relax_disp.r20_from_min_r2eff. This follows from the proposal at http://thread.gmane.org/gmane.science.nmr.relax.devel/5957.
Modification to the Sequence_2D GUI element used for some user function windows. The selection_win_show() method has been redefined, as the parent method from the Sequence element is specific for the 1D sequence module. The open_dialog() method has also been modified to use the new selection_win_show(), as well as the parent Sequence class selection_win_data() method.
Created the User_functions.test_structure_rotate GUI tests. This is to catch bug #22100, the rotation argument for the structure.rotate user function cannot be changed in the GUI, as an AttributeError is raised.
Moved py_type "list_val_or_list_of_list_val" to 2D sequence types.
Added dim dimensions to match the {x, y, z} positions for GUI input in user function dx.map.
Modified the User_functions.test_structure_rotate GUI test to change and check the rotation matrix.
Some more fixes for the User_functions.test_structure_rotate GUI test. The open_dialog() method cannot be used, as it deletes the window at the end. Instead the selection_win_show() and selection_win_data() method combination is used.
Expanded the User_functions.test_structure_rotate GUI test. This is to more extensively check the 'float_matrix' user function argument type in the GUI.
Modified the dim dimensions to (None, 3) to allow the user to change number of points in the GUI. This is for the user function dx.map.
Simplified the User_functions GUI tests. The exec_uf_pipe_create() method has been created to simplify the data pipe creation in the tests.
Expanded the User_functions.test_structure_rotate GUI test. The rotation matrix argument checks for the Sequence_2D GUI element have been expanded to check that setting nothing (blank element) returns nothing (None). The other checks have also been slightly modified.
Expanded the User_functions.test_structure_rotate GUI test to catch more problems. Now the rotation matrix value in the user function window is set to a series of invalid values to test if the Sequence_2D GUI element will handle the rubbish input. This is to mimic user errors.
Created the is_list() and is_list_of_lists() functions for the lib.check_types module.
Clean up of the User_functions.test_structure_rotate GUI test. The invalid value check is simpler and the Sequence_2D GUI object return value is now checked to be None.
Expanded the User_functions.test_structure_rotate GUI once more. This time the setting of invalid values in the Sequence_2D element itself is now checked. For example for the rotation matrix of the structure.rotate user function, if a matrix element is set to a string, a NameError is raised.
Created the User_functions.test_dx_map GUI test. This extensively checks the 'point' argument for the dx.map user function GUI window. This is to catch bug #22102, the point argument of the dx.map user function being incorrect in the GUI.
Modified the User_functions.test_dx_map GUI test to catch another problem with the Sequence_2D element.
Fixes for the frame order PDB presentation in the frame_order.pdb_model user function backend.
Expanded the User_functions.test_dx_map GUI test once again. The new test is to set 2 valid points in the wizard, open and close the Sequence_2D window (twice), and check that the points come back.
Increased the width of the first column of the Sequence_2D GUI element for variable lists. This is so the column title "Number" will fit.
Added list titles for the dx.map user function point argument. This is so that the Sequence_2D GUI element will have column titles of 'X coordinate', 'Y coordinate', and 'Z coordinate'.
The self.variable_length flag is now used throughout the Sequence GUI element.
The self.variable_length flag is used in one more spot in the Sequence_2D GUI element.
Created the User_functions.test_structure_add_atom GUI test. This is used to check the operation of the Sequence GUI element via the 'pos' argument of the structure.add_atom user function. This is a list fixed to 3 elements.
Titles are now handled and set in the Sequence GUI element. The titles will replace the numbering of 1 onwards in the first column of the GUI element.
Small fix for switched indices in the new User_functions.test_structure_add_atom GUI test.
Modified the 'pos' argument of the structure.add_atom user function. The argument is now a list of fixed length of 3, and it has the titles 'X coordinate', 'Y coordinate', and 'Z coordinate' which are shown in the GUI.
Created the User_functions.test_spectrum_read_intensities GUI test to catch bug #22105. The problem is that a single file name is split up into many files when the file selection button is clicked, one for each character of the file name.
Fix for the User_functions.test_spectrum_read_intensities GUI test. A valid value was being checked as invalid.
Shifted all wildcards used in GUI file selection dialogs into the new user_functions.wildcard module. These have now all been standardised, and expanded to include more capitalisation combinations and to include more *.* options.
Created a file selection wildcard for use in the GUI for selecting peak lists. This is used in the four user functions which read peak lists.
Changed all *.* GUI file selection wildcards to *.
Huge speedup for model CR72. Task #7793 Speedup of dispersion models. The system test Relax_disp.test_cpmg_synthetic_cr72_full_noise_cluster changes from 7 seconds to 4.5 seconds. This is won by not checking single values in the R_2eff array for math domain errors, but calculating all steps, and in one single round check for finite values. If just one non-finite value is found, the whole array is returned with a large penalty of 1e¹⁰⁰. This makes all calculations be the fastest numpy array way.
Fix for system test test_cpmg_synthetic_dx_map_points. Task #7793 Speedup of dispersion models.
Critical fixes for system test Relax_disp.test_hansen_cpmg_data_missing_auto_analysis. Task #7793 Speedup of dispersion models. It is suspected that when relax have touched boundary values which made math domain errors, the error catching have created local minima or interfered with the simplex search algorithm.
Speedup of model TSMFK01. Task #7793 Speedup of dispersion models. This is won by not checking single values in the R_2eff array for math domain errors, but calculating all steps, and in one single round check for finite values. If just one non-finite value is found, the whole array is returned with a large penalty of 1e¹⁰⁰. This makes all calculations be the fastest numpy array way.
Huge speedup of model B14. Task #7793 Speedup of dispersion models. Time test for system tests: test_baldwin_synthetic 2.626s -> 1.990s, test_baldwin_synthetic_full 18.326s -> 13.742s. This is won by not checking single values in the R_2eff array for math domain errors, but calculating all steps, and in one single round check for finite values. If just one non-finite value is found, the whole array is returned with a large penalty of 1e¹⁰⁰. This makes all calculations be the fastest numpy array way.
Speedup of model TP02. Task #7793 Speedup of dispersion models. The change for running system test is: test_curve_type_r1rho_fixed_time 0.057s -> 0.049s, test_tp02_data_to_ns_r1rho_2site 10.539s -> 10.456s, test_tp02_data_to_tp02 8.608s -> 5.727s. This is won by not checking single values in the R_1ρ array for math domain errors, but calculating all steps, and in one single round check for finite values. If just one non-finite value is found, the whole array is returned with a large penalty of 1e¹⁰⁰. This makes all calculations be the fastest numpy array way.
Huge speedup for model TAP03. Task #7793 Speedup of dispersion models. The change for running system test is: test_tp02_data_to_tap03 13.869s -> 7.263s. This is won by not checking single values in the R_1ρ array for math domain errors, but calculating all steps, and in one single round check for finite values. If just one non-finite value is found, the whole array is returned with a large penalty of 1e¹⁰⁰. This makes all calculations be the fastest numpy array way.
Speedup of model MP05. Task #7793 Speedup of dispersion models. The change in system test is: test_tp02_data_to_mp05 10.750s -> 6.644s.
Speedup of model MMQ CR72. Task #7793 Speedup of dispersion models. Change in system test: test_sprangers_data_to_mmq_CR72 9.892s -> 4.121s.
Speedup for model M61. Task #7793 Speedup of dispersion models. Change in speed is: test_m61_data_to_m61 6.692s -> 3.480s.
Speedup of model LM63. Task #7793 Speedup of dispersion models. Change in system test was: test_hansen_cpmg_data_auto_analysis 13.731s -> 9.971s, test_hansen_cpmg_data_auto_analysis_r2eff 13.370s -> 9.510s, test_hansen_cpmg_data_to_lm63 3.254s -> 2.080s.
Speedup of model IT99. Task #7793 Speedup of dispersion models. Change in speed is: test_hansen_cpmg_data_auto_analysis 9.74s -> 8.330s, test_hansen_cpmg_data_to_it99 4.928s -> 3.138s.
Speedup of model DPL94. Task #7793 Speedup of dispersion models. Change in speed is: test_dpl94_data_to_dpl94 19.412s -> 4.427s.
Math-domain catching for model B14. Task #7793 Speedup of dispersion models. This is to implement catching of math domain errors, before they occur. These can be found via the --numpy-raise function to the system tests. To make the code look clean, the class object "back_calc" is no longer being updated per time point, but is updated in the relax_disp target function in one go.
Math-domain catching for model CR72. Task #7793 Speedup of dispersion models. This is to implement catching of math domain errors, before they occur. These can be found via the --numpy-raise function to the system tests. To make the code look clean, the class object "back_calc" is no longer being updated per time point, but is updated in the relax_disp target function in one go.
Math-domain catching for model: NS CPMG 2-site expanded. Task #7793 Speedup of dispersion models. This is to implement catching of math domain errors, before they occur. These can be found via the --numpy-raise function to the system tests. To make the code look clean, the class object "back_calc" is no longer being updated per time point, but is updated in the relax_disp target function in one go.
Math-domain catching for model CR72. Task #7793 Speedup of dispersion models. This is to implement catching of math domain errors, before they occur. These can be found via the --numpy-raise function to the system tests. The skipping of test when num_points > 0, is a bad implementation. If such a case should show, it is best to catch the wrong input for the calculations. This is best done with a check before running the calculations.
Math-domain catching for model TSMFK01. Task #7793 Speedup of dispersion models. This is to implement catching of math domain errors, before they occur. These can be found via the --numpy-raise function to the system tests. To make the code look clean, the class object "back_calc" is no longer being updated per time point, but is updated in the relax_disp target function in one go.
Math-domain catching for model TP02. Task #7793 Speedup of dispersion models. This is to implement catching of math domain errors, before they occur. These can be found via the --numpy-raise function to the system tests. To make the code look clean, the class object "back_calc" is no longer being updated per time point, but is updated in the relax_disp target function in one go.
Math-domain catching for model TAP03. Task #7793 Speedup of dispersion models. This is to implement catching of math domain errors, before they occur. These can be found via the --numpy-raise function to the system tests. To make the code look clean, the class object "back_calc" is no longer being updated per time point, but is updated in the relax_disp target function in one go.
Math-domain catching for model DPL94. Task #7793 Speedup of dispersion models. This is to implement catching of math domain errors, before they occur. These can be found via the --numpy-raise function to the system tests. To make the code look clean, the class object "back_calc" is no longer being updated per time point, but is updated in the relax_disp target function in one go.
Math-domain catching for model TAP03. Another check for division with 0 inserted.
Math-domain catching for model MP05. Task #7793 Speedup of dispersion models. This is to implement catching of math domain errors, before they occur. These can be found via the --numpy-raise function to the system tests. To make the code look clean, the class object "back_calc" is no longer being updated per time point, but is updated in the relax_disp target function in one go.
Math-domain catching for model IT99. Task #7793 Speedup of dispersion models. This is to implement catching of math domain errors, before they occur. These can be found via the --numpy-raise function to the system tests. To make the code look clean, the class object "back_calc" is no longer being updated per time point, but is updated in the relax_disp target function in one go.
Removed class object "back_calc" being updated per time point for model LM63. Task #7793 Speedup of dispersion models. To make the code look clean, the class object "back_calc" is no longer being updated per time point, but is updated in the relax_disp target function in one go.
Math-domain catching for model M61. Task #7793 Speedup of dispersion models. This is to implement catching of math domain errors, before they occur. These can be found via the --numpy-raise function to the system tests. To make the code look clean, the class object "back_calc" is no longer being updated per time point, but is updated in the relax_disp target function in one go.
Math-domain catching for model MMQ CR72. Task #7793 Speedup of dispersion models. This is to implement catching of math domain errors, before they occur. These can be found via the --numpy-raise function to the system tests. To make the code look clean, the class object "back_calc" is no longer being updated per time point, but is updated in the relax_disp target function in one go.
Align math-domain catching for model CR72 with trunk implementation. Task #7793 Speedup of dispersion models. This is to implement catching of math domain errors, before they occur. The catching of errors have to be more careful.
Align math-domain catching for model DPL94 with trunk implementation. Task #7793 Speedup of dispersion models. This is to implement catching of math domain errors, before they occur. The catching of errors have to be more careful.
Align math-domain catching for model IT99 with trunk implementation. Task #7793 Speedup of dispersion models. This is to implement catching of math domain errors, before they occur. The catching of errors have to be more careful.
Align math-domain catching for model LM63 with trunk implementation. Task #7793 Speedup of dispersion models. This is to implement catching of math domain errors, before they occur. The catching of errors have to be more careful.
Align math-domain catching for model M61 with trunk implementation. Task #7793 Speedup of dispersion models. This is to implement catching of math domain errors, before they occur. The catching of errors have to be more careful.
Align math-domain catching for model MP05 with trunk implementation. Task #7793 Speedup of dispersion models. This is to implement catching of math domain errors, before they occur. The catching of errors have to be more careful.
Align math-domain catching for model TAP03 with trunk implementation. Task #7793 Speedup of dispersion models. This is to implement catching of math domain errors, before they occur. The catching of errors have to be more careful.
Align math-domain catching for model TP02 with trunk implementation. Task #7793 Speedup of dispersion models. This is to implement catching of math domain errors, before they occur. The catching of errors have to be more careful.
Align math-domain catching for model TSMFK01 with trunk implementation. Task #7793 Speedup of dispersion models. This is to implement catching of math domain errors, before they occur. The catching of errors have to be more careful.
Removing unnecessary math-domain catching for model IT99. Task #7793 Speedup of dispersion models. The denominator is always positive.
Align math-domain catching for model NS CPMG 2-site expanded with trunk implementation. Task #7793 Speedup of dispersion models. This is to implement catching of math domain errors, before they occur. The catching of errors have to be more careful.
Modified unit tests demonstrating edge case 'no R_ex' failures of the model NS CPMG 2-site expanded. This is to align with the current return of data in the disp_speed branch. This follows from the ideas in the post http://article.gmane.org/gmane.science.nmr.relax.devel/5858. This is related to Task #7793 Speedup of dispersion models. This is to implement catching of math domain errors, before they occur. These tests cover all parameter value combinations which result in no exchange: Δω = 0.0; p_A = 1.0; k_ex = 0.0; Δω = 0.0 and p_A = 1.0; Δω = 0.0 and k_ex = 0.0; p_A = 1.0 and k_ex = 0.0; Δω = 0.0, p_A = 1.0, and k_ex = 0.0.
Added 7 unit tests demonstrating edge case 'no R_ex' failures of the model DPL94. This follows from the ideas in the post http://article.gmane.org/gmane.science.nmr.relax.devel/5858. This is related to Task #7793 Speedup of dispersion models. This is to implement catching of math domain errors, before they occur. These tests cover all parameter value combinations which result in no exchange: Δω = 0.0; p_A = 1.0; k_ex = 0.0; Δω = 0.0 and p_A = 1.0; Δω = 0.0 and k_ex = 0.0; p_A = 1.0 and k_ex = 0.0; Δω = 0.0, p_A = 1.0, and k_ex = 0.0.
Unit test _lib/test_ns_cpmg_2site_expanded.py copied to _/test_lm63.py. They are both of CPMG type.
Added 7 unit tests demonstrating edge case 'no R_ex' failures of the model LM63. This follows from the ideas in the post http://article.gmane.org/gmane.science.nmr.relax.devel/5858. This is related to Task #7793 Speedup of dispersion models. This is to implement catching of math domain errors, before they occur. These tests cover all parameter value combinations which result in no exchange: Δω = 0.0; p_A = 1.0; k_ex = 0.0; Δω = 0.0 and p_A = 1.0; Δω = 0.0 and k_ex = 0.0; p_A = 1.0 and k_ex = 0.0; Δω = 0.0, p_A = 1.0, and k_ex = 0.0.
Unit test _lib/_dispersion/test_ns_cpmg_2site_expanded.py copied to _lib/_dispersion/b14.py. They are both of CPMG type, and can be re-used.
Added 7 unit tests demonstrating edge case 'no R_ex' failures of the model B14. This follows from the ideas in the post http://article.gmane.org/gmane.science.nmr.relax.devel/5858. This is related to Task #7793 Speedup of dispersion models. This is to implement catching of math domain errors, before they occur. These tests cover all parameter value combinations which result in no exchange: Δω = 0.0; p_A = 1.0; k_ex = 0.0; Δω = 0.0 and p_A = 1.0; Δω = 0.0 and k_ex = 0.0; p_A = 1.0 and k_ex = 0.0; Δω = 0.0, p_A = 1.0, and k_ex = 0.0.
Removed unnecessary math domain checking in model B14. They are slowing down the code. There is now protection for edge cases, and a last final check, before returning values. That should be sufficient.
Unit test _lib/_dispersion/test_b14.py copied to _lib/_dispersion/test_CR72.py. They are both of CPMG type, and can be re-used.
Copied unit test _lib/_dispersion/* to be reused for other models.
Added 8 unit tests demonstrating edge case 'no R_ex' failures of the model CR72. This follows from the ideas in the post http://article.gmane.org/gmane.science.nmr.relax.devel/5858. This is related to Task #7793 Speedup of dispersion models. This is to implement catching of math domain errors, before they occur. These tests cover all parameter value combinations which result in no exchange: Δω = 0.0; p_A = 1.0; k_ex = 0.0; Δω = 0.0 and p_A = 1.0; Δω = 0.0 and k_ex = 0.0; p_A = 1.0 and k_ex = 0.0; Δω = 0.0, p_A = 1.0, and k_ex = 0.0; k_ex = 1e⁵.
Added the 8th unit tests demonstrating edge case 'no R_ex' failures of the model B14. This follows from the ideas in the post http://article.gmane.org/gmane.science.nmr.relax.devel/5858. This is related to Task #7793 Speedup of dispersion models. This is to implement catching of math domain errors, before they occur. These tests cover all parameter value combinations which result in no exchange: Δω = 0.0; p_A = 1.0; k_ex = 0.0; Δω = 0.0 and p_A = 1.0; Δω = 0.0 and k_ex = 0.0; p_A = 1.0 and k_ex = 0.0; Δω = 0.0, p_A = 1.0, and k_ex = 0.0; k_ex = 1e⁵.
Added the 8th unit tests demonstrating edge case 'no R_ex' failures of the model LM63. This follows from the ideas in the post http://article.gmane.org/gmane.science.nmr.relax.devel/5858. This is related to Task #7793 Speedup of dispersion models. This is to implement catching of math domain errors, before they occur. These tests cover all parameter value combinations which result in no exchange: Δω = 0.0; p_A = 1.0; k_ex = 0.0; Δω = 0.0 and p_A = 1.0; Δω = 0.0 and k_ex = 0.0; p_A = 1.0 and k_ex = 0.0; Δω = 0.0, p_A = 1.0, and k_ex = 0.0; k_ex = 1e²⁰.
Small fix for 8 unit tests demonstrating edge case 'no R_ex' failures of the model 'ns cpmg_2site_expanded'. The comparison of R_2eff is now divided into a special case for k_ex having large values.
Deleted unit test case for lm63 3site.
Added 8 unit tests demonstrating edge case 'no R_ex' failures of the model M61. This follows from the ideas in the post http://article.gmane.org/gmane.science.nmr.relax.devel/5858. This is related to Task #7793 Speedup of dispersion models. This is to implement catching of math domain errors, before they occur. These tests cover all parameter value combinations which result in no exchange: Δω = 0.0; p_A = 1.0; k_ex = 0.0; Δω = 0.0 and p_A = 1.0; Δω = 0.0 and k_ex = 0.0; p_A = 1.0 and k_ex = 0.0; Δω = 0.0, p_A = 1.0, and k_ex = 0.0; k_ex = 1e²⁰.
Added the 8th unit tests demonstrating edge case 'no R_ex' failures of the model DPL94. This follows from the ideas in the post http://article.gmane.org/gmane.science.nmr.relax.devel/5858. This is related to Task #7793 Speedup of dispersion models. This is to implement catching of math domain errors, before they occur. These tests cover all parameter value combinations which result in no exchange:
Added 8 unit tests demonstrating edge case 'no R_ex' failures of the model M61b. This follows from the ideas in the post http://article.gmane.org/gmane.science.nmr.relax.devel/5858. This is related to Task #7793 Speedup of dispersion models. This is to implement catching of math domain errors, before they occur. These tests cover all parameter value combinations which result in no exchange: Δω = 0.0; p_A = 1.0; k_ex = 0.0; Δω = 0.0 and p_A = 1.0; Δω = 0.0 and k_ex = 0.0; p_A = 1.0 and k_ex = 0.0; Δω = 0.0, p_A = 1.0, and k_ex = 0.0; k_ex = 1e²⁰.
Math-domain catching for model M61b. Task #7793 Speedup of dispersion models. This is to implement catching of math domain errors, before they occur. These can be found via the --numpy-raise function to the system tests. To make the code look clean, the class object "back_calc" is no longer being updated per time point, but is updated in the relax_disp target function in one go.
Modified script to be able to run system test Relax_disp.xxx_test_m61b_data_to_m61b.
Added 8 unit tests demonstrating edge case 'no R_ex' failures of the model IT99. This follows from the ideas in the post http://article.gmane.org/gmane.science.nmr.relax.devel/5858. This is related to Task #7793 Speedup of dispersion models. This is to implement catching of math domain errors, before they occur. These tests cover all parameter value combinations which result in no exchange: Δω = 0.0; p_A = 1.0; k_ex = 0.0; Δω = 0.0 and p_A = 1.0; Δω = 0.0 and k_ex = 0.0; p_A = 1.0 and k_ex = 0.0; Δω = 0.0, p_A = 1.0, and k_ex = 0.0; k_ex = 1e¹⁹.
Added 9 unit tests demonstrating edge case 'no R_ex' failures of the model MMQ CR72. This follows from the ideas in the post http://article.gmane.org/gmane.science.nmr.relax.devel/5858. This is related to Task #7793 Speedup of dispersion models. This is to implement catching of math domain errors, before they occur. These tests cover all parameter value combinations which result in no exchange: Δω = 0.0; p_A = 1.0; k_ex = 0.0; Δω = 0.0 and p_A = 1.0; Δω = 0.0 and k_ex = 0.0; p_A = 1.0 and k_ex = 0.0; Δω = 0.0, p_A = 1.0, and k_ex = 0.0; k_ex = 1e⁵; ΔωH = 0.0.
Added 8 unit tests demonstrating edge case 'no R_ex' failures of the model MP05. This follows from the ideas in the post http://article.gmane.org/gmane.science.nmr.relax.devel/5858. This is related to Task #7793 Speedup of dispersion models. This is to implement catching of math domain errors, before they occur. These tests cover all parameter value combinations which result in no exchange: Δω = 0.0; p_A = 1.0; k_ex = 0.0; Δω = 0.0 and p_A = 1.0; Δω = 0.0 and k_ex = 0.0; p_A = 1.0 and k_ex = 0.0; Δω = 0.0, p_A = 1.0, and k_ex = 0.0; k_ex = 1e²⁰.
Added 8 unit tests demonstrating edge case 'no R_ex' failures of the model TAP03. This follows from the ideas in the post http://article.gmane.org/gmane.science.nmr.relax.devel/5858. This is related to Task #7793 Speedup of dispersion models. This is to implement catching of math domain errors, before they occur. These tests cover all parameter value combinations which result in no exchange: Δω = 0.0; p_A = 1.0; k_ex = 0.0; Δω = 0.0 and p_A = 1.0; Δω = 0.0 and k_ex = 0.0; p_A = 1.0 and k_ex = 0.0; Δω = 0.0, p_A = 1.0, and k_ex = 0.0; k_ex = 1e²⁰.
Added 8 unit tests demonstrating edge case 'no R_ex' failures of the model TP02. This follows from the ideas in the post http://article.gmane.org/gmane.science.nmr.relax.devel/5858. This is related to Task #7793 Speedup of dispersion models. This is to implement catching of math domain errors, before they occur. These tests cover all parameter value combinations which result in no exchange: Δω = 0.0; p_A = 1.0; k_ex = 0.0; Δω = 0.0 and p_A = 1.0; Δω = 0.0 and k_ex = 0.0; p_A = 1.0 and k_ex = 0.0; Δω = 0.0, p_A = 1.0, and k_ex = 0.0; k_ex = 1e²⁰.
Added 7 unit tests demonstrating edge case 'no R_ex' failures of the model TSMFK01. This follows from the ideas in the post http://article.gmane.org/gmane.science.nmr.relax.devel/5858. This is related to Task #7793 Speedup of dispersion models. This is to implement catching of math domain errors, before they occur. These tests cover all parameter value combinations which result in no exchange: Δω = 0.0; p_A = 1.0; k_ex = 0.0; Δω = 0.0 and p_A = 1.0; Δω = 0.0 and k_ex = 0.0; p_A = 1.0 and k_ex = 0.0; Δω = 0.0, p_A = 1.0, and k_ex = 0.0.
Copied unit test test_b14.py to test_ns_cpmg_2site_3d.py.
Added 8 unit tests demonstrating edge case 'no R_ex' failures of the model NS CPMG 2-site 3D. This follows from the ideas in the post http://article.gmane.org/gmane.science.nmr.relax.devel/5858. This is related to Task #7793 Speedup of dispersion models. This is to implement catching of math domain errors, before they occur. These tests cover all parameter value combinations which result in no exchange: Δω = 0.0; p_A = 1.0; k_ex = 0.0; Δω = 0.0 and p_A = 1.0; Δω = 0.0 and k_ex = 0.0; p_A = 1.0 and k_ex = 0.0; Δω = 0.0, p_A = 1.0, and k_ex = 0.0; k_ex = 1e⁷.
Modified unit tests demonstrating edge cases 'no R_ex' failures of the model TP02. The catching of errors for off-resonance R_1ρ models was implemented wrong. This follows from the ideas in the post http://article.gmane.org/gmane.science.nmr.relax.devel/5858. This is related to Task #7793 Speedup of dispersion models. This was pointed out in the post http://article.gmane.org/gmane.science.nmr.relax.devel/5938. This is to implement catching of math domain errors, before they occur. These tests cover all parameter value combinations which result in no exchange: Δω = 0.0; p_A = 1.0; k_ex = 0.0; Δω = 0.0 and p_A = 1.0; Δω = 0.0 and k_ex = 0.0; p_A = 1.0 and k_ex = 0.0; Δω = 0.0, p_A = 1.0, and k_ex = 0.0; k_ex = 1e⁵.
Critical fix for the math domain catching of model TP02. The catching of errors for off-resonance R_1ρ models was implemented wrong. This was pointed out in the post http://article.gmane.org/gmane.science.nmr.relax.devel/5938.
Modified unit tests demonstrating edge cases 'no R_ex' failures of the model DPL94. This was pointed out in the post http://article.gmane.org/gmane.science.nmr.relax.devel/5938.
Modified unit tests demonstrating edge cases 'no R_ex' failures of the model MP05. The catching of errors for off-resonance R_1ρ models was implemented wrong. This was pointed out in the post http://article.gmane.org/gmane.science.nmr.relax.devel/5938. This follows from the ideas in the post http://article.gmane.org/gmane.science.nmr.relax.devel/5858. This is related to Task #7793 Speedup of dispersion models. This is to implement catching of math domain errors, before they occur.
Critical fix for the math domain catching of model MP05. The catching of errors for off-resonance R_1ρ models was implemented wrong. This was pointed out in the post http://article.gmane.org/gmane.science.nmr.relax.devel/5938.
Modified unit tests demonstrating edge cases 'no R_ex' failures of the model TAP03. The catching of errors for off-resonance R_1ρ models was implemented wrong. This was pointed out in the post http://article.gmane.org/gmane.science.nmr.relax.devel/5938. And post http://article.gmane.org/gmane.science.nmr.relax.devel/5944. This follows from the ideas in the post http://article.gmane.org/gmane.science.nmr.relax.devel/5858. This is related to Task #7793 Speedup of dispersion models.
Critical fix for the math domain catching of model TAP03. The catching of errors for off-resonance R_1ρ models was implemented wrong. This was pointed out in the post http://article.gmane.org/gmane.science.nmr.relax.devel/5938. And post http://article.gmane.org/gmane.science.nmr.relax.devel/5944.
Modified unit tests demonstrating edge cases 'no R_ex' failures of the model MMQ CR72. This was pointed out in post http://article.gmane.org/gmane.science.nmr.relax.devel/5940. And in post http://article.gmane.org/gmane.science.nmr.relax.devel/5946. This follows from the ideas in the post http://article.gmane.org/gmane.science.nmr.relax.devel/5858. This is related to Task #7793 Speedup of dispersion models.
Small fix for the math domain catching of model MMQ CR72. This was pointed out in the post http://article.gmane.org/gmane.science.nmr.relax.devel/5940. And in post http://article.gmane.org/gmane.science.nmr.relax.devel/5946.
Various spacing fixes in unit test files _lib/_dispersion. This is the preparation for merging back disp_speed branch into trunk. This follows post http://article.gmane.org/gmane.science.nmr.relax.devel/5948. Usin the code validator script './devel_scripts/code_validator'.
Modified that unit tests having different r20a and r20b values is checking if the correct one is returned. This is the preparation for merging back disp_speed branch into trunk. This follows post http://article.gmane.org/gmane.science.nmr.relax.devel/5948.
Modified unit test to have standard population of p_A = 0.95, and a correctly calculation of Δω in ppm to rad/s. This is related to Task #7793 Speedup of dispersion models.
Small fix in parameter calculation in unit test _dispersion/test_ns_cpmg_2site_expanded.
Increased max k_ex to value 1e¹⁸ for unit test of lin/ns_cpmg_2site_expanded.py.
Increased max k_ex to value 1e²⁰ for unit test of lib/ns_cpmg_2site_3d.py.
Fix for looking for negative values, when all values where converted to positive in matrix in ns_cpmg_2site_3d.py. This is to implement catching of math domain errors, before they occur. This follows from the ideas in the post http://article.gmane.org/gmane.science.nmr.relax.devel/5858. This is related to Task #7793 Speedup of dispersion models.
Removed nested looping of returning back_calc in lib/ns_cpmg_2site_3d.
Removed the 8th unit test for model NS CPMG 2-site 3D. This was the catching of errors when k_ex = 1e²⁰. The model cannot handle this situations, and we need to let it fail.
Removed the 8th unit test for model NS CPMG 2-site expanded. This was the catching of errors when k_ex has high values. The model cannot handle this situations, and we need to let it fail.
Fix for differences in system tests which are different from trunk. These were found with the command: diff -bur disp_speed/test_suite/ relax_trunk/test_suite/ | grep -v "Binary files" > diff.txt.
Converting back to having back_calc as a function argument to model B14. This is to clean up the API. There can be bo no partial measures/implementations in the relax trunk. The problem is, that many numerical models can't be optimised further, since they evolve the spin-magnetisation in a matrix. That spin evolution can't be put into a larger numpy array. This is related to Task #7793 Speedup of dispersion models.
Converting back to having back_calc as a function argument to model CR72: This is to clean up the API. There can be bo no partial measures/implementations in the relax trunk. The problem is, that many numerical models can't be optimised further, since they evolve the spin-magnetisation in a matrix. That spin evolution can't be put into a larger numpy array. This is related to Task #7793 Speedup of dispersion models.
Converting back to having back_calc as a function argument to model DPL94: This is to clean up the API. There can be bo no partial measures/implementations in the relax trunk. The problem is, that many numerical models can't be optimised further, since they evolve the spin-magnetisation in a matrix. That spin evolution can't be put into a larger numpy array. This is related to Task #7793 Speedup of dispersion models.
Converting back to having back_calc as a function argument to model IT99: This is to clean up the API. There can be bo no partial measures/implementations in the relax trunk. The problem is, that many numerical models can't be optimised further, since they evolve the spin-magnetisation in a matrix. That spin evolution can't be put into a larger numpy array. This is related to Task #7793 Speedup of dispersion models.
Converting back to having back_calc as a function argument to model LM63: This is to clean up the API. There can be bo no partial measures/implementations in the relax trunk. The problem is, that many numerical models can't be optimised further, since they evolve the spin-magnetisation in a matrix. That spin evolution can't be put into a larger numpy array. This is related to Task #7793 Speedup of dispersion models.
Converting back to having back_calc as a function argument to model M61: This is to clean up the API. There can be bo no partial measures/implementations in the relax trunk. The problem is, that many numerical models can't be optimised further, since they evolve the spin-magnetisation in a matrix. That spin evolution can't be put into a larger numpy array. This is related to Task #7793 Speedup of dispersion models.
Converting back to having back_calc as a function argument to model M61b: This is to clean up the API. There can be bo no partial measures/implementations in the relax trunk. The problem is, that many numerical models can't be optimised further, since they evolve the spin-magnetisation in a matrix. That spin evolution can't be put into a larger numpy array. This is related to Task #7793 Speedup of dispersion models.
Converting back to having back_calc as a function argument to model MMQ CR72: This is to clean up the API. There can be bo no partial measures/implementations in the relax trunk. The problem is, that many numerical models can't be optimised further, since they evolve the spin-magnetisation in a matrix. That spin evolution can't be put into a larger numpy array. This is related to Task #7793 Speedup of dispersion models.
Converting back to having back_calc as a function argument to model MP05: This is to clean up the API. There can be bo no partial measures/implementations in the relax trunk. The problem is, that many numerical models can't be optimised further, since they evolve the spin-magnetisation in a matrix. That spin evolution can't be put into a larger numpy array. This is related to Task #7793 Speedup of dispersion models.
Converting back to having back_calc as a function argument to model NS CPMG 2-site expanded. This is to clean up the API. There can be bo no partial measures/implementations in the relax trunk. The problem is, that many numerical models can't be optimised further, since they evolve the spin-magnetisation in a matrix. That spin evolution can't be put into a larger numpy array. This is related to Task #7793 Speedup of dispersion models.
Converting back to having back_calc as a function argument to model TAP03. This is to clean up the API. There can be bo no partial measures/implementations in the relax trunk. The problem is, that many numerical models can't be optimised further, since they evolve the spin-magnetisation in a matrix. That spin evolution can't be put into a larger numpy array. This is related to Task #7793 Speedup of dispersion models.
Converting back to having back_calc as a function argument to model TP02. This is to clean up the API. There can be bo no partial measures/implementations in the relax trunk. The problem is, that many numerical models can't be optimised further, since they evolve the spin-magnetisation in a matrix. That spin evolution can't be put into a larger numpy array. This is related to Task #7793 Speedup of dispersion models.
Converting back to having back_calc as a function argument to model TSMFK01. This is to clean up the API. There can be bo no partial measures/implementations in the relax trunk. The problem is, that many numerical models can't be optimised further, since they evolve the spin-magnetisation in a matrix. That spin evolution can't be put into a larger numpy array. This is related to Task #7793 Speedup of dispersion models.
Created the lib.compat.norm() compatibility function for numpy.linalg.norm(). For numpy 1.8 and higher, the numpy.linalg.norm() function has introduced the 'axis' argument. This is an incredibly fast way of determining the norm of an array of vectors. This is used by the frame order analysis. However for older numpy versions, this causes the frame order analysis, and many corresponding system and GUI tests to fail. Therefore this new lib.compat.norm() function has been designed to default to numpy.linalg.norm() if the axis argument is supported, or to switch to the much slower numpy.apply_along_axis(numpy.linalg.norm, axis, x) call which is supported by older numpy.
The frame order analysis now uses the lib.compat.norm() replacement for numpy.linalg.norm(). This is to allow for the axis argument on numpy versions before version 1.8, though these older versions will result in slower optimisation of the frame order models.
The built in Python range() function is no longer being replaced by xrange(). Replacing builtin.range() with builtin.xrange() on Python 2 was causing problems with Python site-packages which were not Python 3 compliant. This includes old numpy versions. The original overwriting of range() with xrange() was for both speed and memory conservation. However profiling the system tests, the time for all tests did not change significantly. This change may cause problems in certain places in relax on memory constrained computer systems, so it may need to be reverted in the future.
The lib.io.open_write_file() function now automatically determines the compression type. This is used by many user functions which create files. The end result for a user is that if they supply a '.gz' or '.bz2' file extension, a gzipped or bzipped file will be produced.
Removal of the docstring text wrapping in the lib.io module.
Expanded and improved the docstring for the relax_disp.r20_from_min_r2eff user function. This follows from http://thread.gmane.org/gmane.science.nmr.relax.devel/5957. The documentation now covers a number of the uses for this user function. The text has also been lightly edited. To fit all the text into the GUI user function window, the size of the dialog and the text high settings have been changed.
Large improvements for the detection of cross-compilation on Mac OS X systems. The tests for different architecture support now follows the ideas discussed in the post http://thread.gmane.org/gmane.science.nmr.relax.devel/5785/focus=5820. In summary, for each architecture a simple C file is created, compiled with 'gcc -arch xyz', and the resultant binary file tested. To support 64-bit compilation on 32-bit systems, all previously successful architectures are also included in the gcc command. The change allows the 'ppc64' architecture to be reintroduced.
Fixed the docstring for the det_arch() method of the sconstruct script. This is for the true cross-compilation detection on Mac OS X.

Bugfixes

Fix for the lib.geometry.lines.closest_point_ax() function for when the two points are the same. If the point on the line and point in the 3D space are the same, then this function used to return an array of NaN values. This situation is now caught and the point in the 3D space is returned.
Fix for the heterogen section of the internal structural object write_pdb() method. A number of checks were performed to see if the PDB heterogen records were the same for all structures, but this is meaningless as the structures can of course be different.
Fixes for the lib.structure.represent.cone module. The function arguments named 'cone' have been renamed to 'cone_obj' so that they do not clash with the cone() function in the module namespace.
Fix for the lib.structure.geometric.generate_vector_residues() function. The atom numbers are no longer read from the internal structural object, as these are not reliable. If another geometric representation exists in the object, then the atom numbers could be None. Or loading structures from multiple PDB files can cause the numbering to be repeated or out of order.
Fix for the frame_order.pdb_model user function for the rotor models. The rotor axis is no longer defined by spherical angles and therefore needs to be recreated using the create_rotor_axis_alpha() rather than create_rotor_axis_spherical() function from lib.frame_order.rotor_axis.
Partial fix for bug #22100, the rotation argument for the structure.rotate user function cannot be changed in the GUI, as an AttributeError is raised. The append_row() method call has been replaced by the correct add_element() call.
Bug fix for the Sequence_2D GUI element. This is used for the user function windows in the GUI for setting lists of lists or matrices. The GUI element GetValue() method will now return None if nothing is set. This prevents a list of lists of None being added to the main user function window.
Fixes for the Sequence and Sequence_2D GUI elements for handling invalid input data. These elements used by the user function windows previously raised all sorts of errors if the data was not what they expected (lists or lists of lists respectively). These situations are now caught and the input data is ignored, so blank Sequence and Sequence_2D elements are presented to the user.
Bug fix for the Sequence_2D GUI element. This is used for handling list of lists user function arguments in the user function GUI windows. The setting of invalid values directly in the Sequence_2D GUI element is now detected. These values are now replaced with None.
Fix for bug #22102, the point argument of the dx.map user function failing in the GUI. The Sequence_2D GUI element used for all list of lists arguments in the user function GUI windows now correctly handles variable length lists. The first column which shows a count of the elements is now properly taken into account in the SetValue(), GetValue() and add_item() methods, via a new self.offset variable. The self.variable_length variable has also been fixed so it is not overwritten by the parent Sequence GUI element.
Bug fixes for the Sequence GUI element used for lists in the user function windows. Invalid values input into the Sequence GUI window are now ignored rather than raising different types of error. And invalid input lists for fixed dimension arguments are also ignored. This allows the User_functions.test_structure_add_atom GUI test to pass.
Bug fix for the lib.arg_check.is_float_object() function. The dim argument can sometimes be an integer rather than a tuple, but this was not handled by the function. Now integer dim arguments are pre-converted to lists before performing all the checks.
Fix for bug #22105, the failure spectrum.read_intensities GUI user function whereby a file name is turned into lists of characters. A few changes were made to allow the Selector_file_multiple GUI element to operate correctly.
Critical fix for the math domain catching of model LM63. This was discovered with the added 7 unit tests demonstrating edge case 'no R_ex' failures. This follows from the ideas in the post http://article.gmane.org/gmane.science.nmr.relax.devel/5858. This is related to Task #7793 Speedup of dispersion models. This is to implement catching of math domain errors, before they occur.
Critical fix for the math domain catching of model B14. This was discovered with the added 7 unit tests demonstrating edge case 'no R_ex' failures. This follows from the ideas in the post http://article.gmane.org/gmane.science.nmr.relax.devel/5858. This is related to Task #7793 Speedup of dispersion models. This is to implement catching of math domain errors, before they occur.
Critical fix for the math domain catching of model CR72. This was discovered with the added 8 unit tests demonstrating edge case 'no R_ex' failures. This follows from the ideas in the post http://article.gmane.org/gmane.science.nmr.relax.devel/5858. This is related to Task #7793 Speedup of dispersion models. This is to implement catching of math domain errors, before they occur. When k_ex is large, e.g. k_ex = 1e⁵, the values of etapos = eta_scale * sqrt(Psi + sqrt_psi2_zeta2) / cpmg_frqs will exceed possible numerical representation. The catching of these occurrences needed to be re-written.
Critical fix for the math domain catching of model B14. This was discovered with the added 8 unit tests demonstrating edge case 'no R_ex' failures. This follows from the ideas in the post http://article.gmane.org/gmane.science.nmr.relax.devel/5858. This is related to Task #7793 Speedup of dispersion models. This is to implement catching of math domain errors, before they occur. When k_ex is large, e.g. k_ex = 1e⁵, "nan" values where produced, which were replaced with 1e¹⁰⁰. The catching of these occurrences needed to be re-written.
Critical fix for the math domain catching of model CR72. Removed the test for k_ex ≥ 1e⁵. This catching should rather be performed on the math functions instead.
Critical fix for the math domain catching of model B14. Removed the test for k_ex ≥ 1e⁵. This catching should rather be performed on the math functions instead. In this case, it is the catching of sinh(), not evaluating values above 710.
Critical fix for the math domain catching of model MMQ CR72. This was discovered with the added 9 unit tests demonstrating edge case 'no R_ex' failures. This follows from the ideas in the post http://article.gmane.org/gmane.science.nmr.relax.devel/5858. This is related to Task #7793 Speedup of dispersion models. This is to implement catching of math domain errors, before they occur.
Critical fix for the math domain catching of model IT99. This was discovered with the added 8 unit tests demonstrating edge case 'no R_ex' failures. This follows from the ideas in the post http://article.gmane.org/gmane.science.nmr.relax.devel/5858. This is related to Task #7793 Speedup of dispersion models. This is to implement catching of math domain errors, before they occur. The catching of these occurrences needed to be re-written.
Critical fix for the math domain catching of model TAP03. This was discovered with the added 8 unit tests demonstrating edge case 'no R_ex' failures. This follows from the ideas in the post http://article.gmane.org/gmane.science.nmr.relax.devel/5858. This is related to Task #7793 Speedup of dispersion models. This is to implement catching of math domain errors, before they occur.
Critical fix for the math domain catching of model TP02. This was discovered with the added 8 unit tests demonstrating edge case 'no R_ex' failures. This follows from the ideas in the post http://article.gmane.org/gmane.science.nmr.relax.devel/5858. This is related to Task #7793 Speedup of dispersion models. This is to implement catching of math domain errors, before they occur.
Critical fix for the math domain catching of model TSMFK01. This was discovered with the added 8 unit tests demonstrating edge case 'no R_ex' failures. This follows from the ideas in the post http://article.gmane.org/gmane.science.nmr.relax.devel/5858. This is related to Task #7793 Speedup of dispersion models. This is to implement catching of math domain errors, before they occur. The catching of these occurrences needed to be re-written.
Critical fix for the math domain catching of model NS CPMG 2-site 3D. This was discovered with the added 8 unit tests demonstrating edge case 'no R_ex' failures. This follows from the ideas in the post http://article.gmane.org/gmane.science.nmr.relax.devel/5858. This is related to Task #7793 Speedup of dispersion models. This is to implement catching of math domain errors, before they occur.
Fix for bug #22112, the GUI failure when setting list values via the sequence windows, launched from user function windows fails on Mac OS X. The problem was two fold. First the Sequence and Sequence_2D windows from wx.Dialog should not be terminated via the Destroy() method, as wx.Dialog.Destroy() appears to be horribly broken on Macs.
Another fix for bug #22112, the GUI failure when setting list values via the sequence windows, launched from user function windows fails on Mac OS X. This change is for the multiple file selection window and matches the previous change by replacing the Mac OS X fatal wx.Dialog.Destroy() call with wx.Dialog.Close().
Fix for the relax start up detection of missing Python packages. The dep_check module is now imported first, as it used to be. This is required to check if all required modules are installed and to present understandable messages to the user rather than cryptic ImportError messages with tracebacks.
Fix for bug #22033, the inability to use other optimisation algorithms in the dispersion analysis. As mentioned in comment #2, the solution is to raise a RelaxError explaining that only 'simplex' optimisation is possible for the dispersion analysis as the gradients are not derived and implemented in relax.

Links

For reference, the announcement for this release can also be found at following links:

Softpedia also has information about the newest relax releases:

relax 3.2.1

Description

This is a major bugfix release which includes the equations for the B14 and B14 full relaxation dispersion models [Baldwin 2014] introduced with relax version 3.2.0, now being calculated correctly, the NS CPMG 2-site expanded model correctly handling edge cases where no exchange is expected, and the structure.delete user function correctly operating when multiple models are loaded into the data store.

Download

The new relax versions can be downloaded from http://www.nmr-relax.com/download.html. If binary distributions are not yet available for your platform and you manage to compile the binary modules, please consider contributing these to the relax project (described in section 3.6 of the relax manual, http://www.nmr-relax.com/manual/relax_distribution_archives.html).

CHANGES file

Version 3.2.1
(23 May 2014, from /trunk)
http://svn.gna.org/svn/relax/tags/3.2.1

Features

N/A

Changes

Punctuation fixes throughout the CHANGES document.
Modified system test Relax_disp.test_cpmg_synthetic_ns3d_to_cr72 to catch bug #22017: LinAlgError, for all numerical CPMG models. System test was renamed from test_cpmg_synthetic_cr72 to test_cpmg_synthetic_ns3d_to_cr72, to reflect which model create the data and which model fits the data.
Modified cpmg_synthetic script to first create all time structures before doing back-calculation. Bug #22017: LinAlgError, for all numerical CPMG models. The numerical models need all time points which are defined in setup to be present when calculating.
Renamed system test to test_cpmg_synthetic_ns3d_to_cr72_noise_cluster. The model that creates the data has been changed to numerical model. Bug #22017: LinAlgError, for all numerical CPMG models.
Implemented system test Relax_disp.test_cpmg_synthetic_ns3d_to_b14. Bug #22021: model B14 shows bad fitting to data. This is to catch model B14 showing bad fitting behaviour.
Parameter precision increase for system test Relax_disp.test_baldwin_synthetic. The correct implementation of the trigonometric functions allow for higher precision. Bug #22021: model B14 shows bad fitting to data. Duplicate line codes were also removed.
Code cleanup in system test Relax_disp.test_baldwin_synthetic_full. Bug #22021: model B14 shows bad fitting to data. The precision could also be increased by 1 digit.
Code cleanup in system test Relax_disp.test_baldwin_synthetic. Bug #22021: model B14 shows bad fitting to data. Removing many unnecessary lines of code.
Added 7 unit tests demonstrating edge case 'no R_ex' failures of the NS CPMG 2-site expanded model. This follows from the ideas in the post http://article.gmane.org/gmane.science.nmr.relax.devel/5858. These tests cover all parameter value combinations which result in no exchange: Δω = 0.0; p_A = 1.0; k_ex = 0.0; Δω = 0.0 and p_A = 1.0; Δω = 0.0 and k_ex = 0.0; p_A = 1.0 and k_ex = 0.0; Δω = 0.0, p_A = 1.0, and k_ex = 0.0. Such tests should be replicated for all dispersion models.
Created the Structure.test_bug_22069_structure_delete_helix_attribute system test. This is to catch bug #22069, the failure of the structure.delete user function with "AttributeError: Internal instance has no attribute 'helices'".
Created the Structure.test_bug_22070_structure_superimpose_after_deletion system test. This is to catch bug #22070, the failure of the structure.superimpose user function after deleting atoms with structure.delete.
Added some checks to the Structure.test_bug_22070_structure_superimpose_after_deletion system test. These tests reveal the real problem - that the atoms of the second model have not been removed by the structure.delete user function.
Added git-svn support for the relax version information module. This allows the subversion revision number and repository URL to be displayed on program startup, so that it is stored in log files. This is very useful for debugging purposes.
Improvements for the git-svn support in the relax version module. Python 3 is now correctly handled and the URL is properly extracted from the git repository.
Improvement for the unit test printouts when run with the --time command line option. The full unit test name is now printed out, reverting to the old behaviour. However the shortened test names are preserved for the other test suite categories.
Created the test_ns_cpmg_2site_expanded_no_rex8() relaxation dispersion unit test. This is a demonstration, showing the NS CPMG 2-site expanded model with no exchange when k_ex = 1e⁵. I.e. when the motion is too fast for exchange to be observed. This test should be used for all dispersion models to make sure that they model this edge case correctly as well. This follows from http://article.gmane.org/gmane.science.nmr.relax.devel/5906.
Attempt at fixing bug #22071, the relax unit test and system test not functioning. The fix here is that the git commands to show the current subversion revision number only works when run from the relax base directory, or one of the subdirectories. This should now be fixed, as the pipe running the command will first 'cd' to the relax base directory.
Another attempt at fixing bug #22071, the relax unit test and system test not functioning. This time the complicated shell command "cd %s; git svn find-rev $(git rev-parse HEAD)" has been replaced with "cd %s; git svn info".
Changed most default dispersion parameter values to avoid edge cases where there is no exchange. The Δω parameters were all 0.0 and k_ex 1e⁵, both of which result in no exchange. If this is ever used for an optimisation starting point - which it never should, apart from development, test suite, and debugging purposes - then the optimisation algorithm will have a very hard time recovering. The p_A parameter has been changed to 0.90 to set it to a reasonable value while still staying far away from the no exchange condition of p_A = 1.0. This follows from http://article.gmane.org/gmane.science.nmr.relax.devel/5917.
Fixes for 3 dispersion system tests for the change in default parameter values. The default values are used in the auto-analysis in the test suite to avoid the grid search. The changed values affected the optimisation of two spins from Flemming Hansen's data located at test_suite/shared_data/dispersion/Hansen/, residue 4 used as an example of no exchange and residue 70 used as an example where data is only available at one field. The system test Relax_disp.test_set_grid_r20_from_min_r2eff_cpmg was also modified as it was directly checking these default values.
Fix for the Relax_disp.test_cpmg_synthetic_dx_map_points system test. This uses the default parameter values to start the optimisation, therefore the recent change away from edge case 'no R_ex' values allows the parameter values stored in ds.dx_clust_val to be correctly optimised.
Speed up for the version module when using a repository copy of the code. The repository revision and URL and now stored as module variables, so that the 'svn info' and 'git svn info' commands are only run twice, once for the revision() function and once for the url() function.
Large speed up for the relax start up times for svn and git-svn copies of the relax repository. The 'svn info' and 'git svn info' commands are now only executed once when the version module is first imported. The revision() and url() functions have been merged into the repo_info() function and this is called when the module is imported. This repo_info() function stores the repository revision and URL as the version.repo_revision and version.repo_url module variables. It also catches if these variables are already set, so that multiple imports of the module do not cause the repository information to be looked up each time. Previously the revision() and url() functions where called every time a relax state or result file was created, hence for repository copies the 'svn info' or 'git svn info' commands were being called each time. The functions were also called for each interpreter object instantiated, and for each import of the version module.

Bugfixes

Extremely important fix for the model B14. This was discovered by author Andrew Baldwin by inspecting his code in relax. Bug #22021: model B14 shows bad fitting to data. The implementation was performed wrong for calculation of g3 and g4. The implementations should be performed by trigonometric functions. The model B14 was previously in a state of non-functioning. The B14 model now shows excellent performance.
Fix for bug #22069 by only deleting helix and sheet data with structure.delete when it exists. This is bug #22069, the failure of the structure.delete user function with "AttributeError: Internal instance has no attribute 'helices'".
Fix for all edge case 'no R_ex' failures of the NS CPMG 2-site expanded model. This uses the no exchange checking idea, modified to function in the relax trunk, from http://article.gmane.org/gmane.science.nmr.relax.devel/5847. This is importantly on line 1 of the function. The recently introduced set of 7 unit tests comprehensively showing these failures now all pass.
Important bug fix for the structure.delete user function when multiple models are present. This is to fix bug #22070, the failure of the structure.superimpose user function after deleting atoms with structure.delete. The problem is that structure.delete was removing the atoms from the first model but none of the others. This is because it was using the structural object atom_loop() method to find the atoms to be deleted, but this method operates on the first model. So when the second model is reached, the atoms are already gone.

Links

For reference, the announcement for this release can also be found at following links:

Softpedia also has information about the newest relax releases:

relax 3.2.0

Description

This is a major feature release. It includes the addition of the new B14 and B14 full relaxation dispersion models [Baldwin 2014], a complete rearrangement of the module layout of the specific analyses packages, a number of new user functions, documentation improvements including the addition of a new chapter to the manual for the N-state model or ensemble analysis, and numerous of other features. This is also a major bugfix release, so all users are recommended to upgrade. This is essential if you are using the new relaxation dispersion analysis in relax as a severe bug in the error calculation has been corrected. See below for a comprehensive list of new features, the rather large number of changes, and the long list of all bugs fixed.

Download

The new relax versions can be downloaded from http://www.nmr-relax.com/download.html. If binary distributions are not yet available for your platform and you manage to compile the binary modules, please consider contributing these to the relax project (described in section 3.6 of the relax manual, http://www.nmr-relax.com/manual/relax_distribution_archives.html).

CHANGES file

Version 3.2.0
(20 May 2014, from /trunk)
http://svn.gna.org/svn/relax/tags/3.2.0

Features

Addition of the vector_angle() relax library function for calculating the signed or directional angle between two vectors.
Huge speed up of the interatom.define user function.
For improved feedback, a busy cursor is shown in the GUI when executing user functions.
The steady-state NOE auto-analysis now produces a 2D Grace plot of the reference and saturated spectra peak intensity values.
Complete redesign of the specific analyses backend, simplifying and cleaning up this internal API and making it easier for users to add completely new analysis types to relax.
Parametric reduction of the rotor frame order model, eliminating one redundant parameter hence simplifying optimisation.
Large improvement for the lib.software.grace module. The '*_err' and '*_bc' parameter names for the parameter error and back-calculated parameters respectively are now supported, allowing these values to be easily plotted.
Expansion of the value.set user function to handle parameters which consist of lists of values. The index argument has been added to allow the index of the list to be specified, and this is then propagated into the specific analysis API.
Improvements for the parameter definitions in all analysis types. This allows for better output in 2D plots and text files.
Implemented linear constraints for the frame order analysis. This uses the log-barrier constraint algorithm in the minfx library to provide constraints without requiring gradients.
Improved and expanded the relax command line options for debugging.
Full independence of the relax library so that it can be used outside of relax.
The addition of a relaxation dispersion user function for setting the R₂⁰ values to the minimum R_2eff value.
Expanded capabilities for the relax_disp.sherekhan_input user function.
Implementation of the B14 and B14 full relaxation dispersion CPMG models for 2-site exchange for all time scales (from the new paper [Baldwin 2014] at http://dx.doi.org/10.1016/j.jmr.2014.02.023).
Large improvements to the relax HTML manual including fixes for URLs, bibliography entries, links, and tables.
Support for multiple point creation for the OpenDX chi-squared space mapping user function.
Automatic determination of reasonable initial contour levels for the OpenDX mapping user function.
Addition of a new chapter to the manual for the N-state model or ensemble analysis.
Creation of the new pymol.frame_order user function for visualising results.
Expansion of the Grace 2D data plotting capabilities.

Changes

Shifted two functions from pipe_control.angles into the new lib.geometry.angles module. This is the fold_spherical_angles() and wrap_angles() functions which are not related to the relax data store and hence can be made independent.
Replaced function atan(ω₁ / Δω) with atan2(ω₁ , Δω), to make sure returned θ values are between 0 and π. This was done in the function return_offset_data() in the specific_analyses of relax_disp. This was discussed in: http://thread.gmane.org/gmane.science.nmr.relax.devel/5210.
Changed a unit test and system test, where a change from the atan to atan2 function to calculate θ can give differences to the 15 decimal.
Replaced how a global analysis average results from a previous run to instead take the median. This is to prevent averaging extreme outliers, and instead take the median of the previous result. This was discussed in: https://mail.gna.org/public/relax-devel/2013-10/msg00009.html.
Modified system test Relax_disp.test_r1rho_kjaergaard to use input guess values of φ_ex in units of ppm² instead of rad²/s².
Small change to system test Relax_disp.test_r1rho_kjaergaard. The outcome of k_ex from system test is in the area of 4-5000. The expected value is 13000. A deeer analysis of the input is needed, to judge what is the correct value.
Created the Structure.test_bug_21814_pdb_no_80_space_padding system test. This is for catching bug #21814, the PDB reading failure when the PDB records are not padded to 80 spaces. The PDB file used for the test is the same file as attached to the bug report.
The verbosity flag is now used in the centre of mass calculations. The pipe_control.structure.mass.pipe_centre_of_mass() function now passes the verbosity argument into the lib.structure.mass.centre_of_mass() function.
Created the new vector_angle() library function. This is located in the lib.geometry.vectors module. The function will calculate the angle between two vectors with sign or direction using the atan2() function.
Addition of a number of unit tests for the new lib.geometry.vectors.vector_angle() function.
Changes to the lib.geometry.vectors.vector_angle() function. This now expects the normal of the plane in which the angle is defined. The original logic was not functional, therefore the angle is forced to be negative if the cross product between the two vectors points in the opposite direction as the normal.
Improvements for the log converter script. This is for the script used to convert SVN messages into a format for the relax release announcement. The script now handles spacing better. Multi-line messages are now concatenated into a single line using a double space between separate sentences and a single space in all other cases.
Improvements for the pipe_control.mol_res_spin.generate_spin_id_unique() function. The unique spin ID now takes into account if the molecule is named or not (for single molecules). This allows the function to be used when dealing with the structural data rather than the molecule, residue, and spin data structure.
Removed the full stop from the printout of the test names in the test suite. This allows for quicker copying and pasting of the test name when running with the --time option and then selecting a single test to run.
Modified the Noe.test_noe_analysis system test to catch bug #21863, the failure to create the ref and sat Grace 2D plots in the NOE analysis.
Improved the user feedback when executing a user function in the GUI. The busy cursor is now turned on at the start of the user function wizard page method _apply() and turned off again at the end. This would avoid user confusion, thinking that the program has frozen (as was the case in bug #21862).
Changed the Noe.test_noe_analysis system test to handle the peak intensities correctly. This relates to bug #21863, the grace.write user function not being able to write ref/sat plots as described in sample script noe.py. Instead of trying to produce the 'ref.agr' and 'sat.agr' files for the non-existent 'ref' and 'sat' parameters, instead the 'intensities.agr' file is being produced for the peak intensity parameter. The reference and saturated intensities will appear as two graph sets within that plot.
Changed the Noe analysis sample script to properly handle the peak intensity Grace plots. This relates to bug #21863, the grace.write user function not being able to write ref/sat plots as described in sample script noe.py. Instead of trying to produce the 'ref.agr' and 'sat.agr' files for the non-existent 'ref' and 'sat' parameters, instead the 'intensities.agr' file is being produced for the peak intensity parameter. The reference and saturated intensities will appear as two graph sets within that plot. These changes match those of the test suite.
Fix for the line numbering for the NOE analysis sample script in the user manual. The line numbering for the code snippets did not match that of the full sample script shown at the start of that section of the NOE chapter.
Added a simple shell script to quickly grep the entire source tree while excluding .svn directories. This will only work on POSIX systems (Linux and Macs).
Fix for the Noe.test_bug_21562_noe_replicate_fail system test. The 'ref' and 'sat' parameters do not exist. Therefore the grace.write user function calls in the system test script have been modified to output the 'intensities' parameter instead.
Complete rearrangement of the specific analysis code for the steady-state NOE. This brings the code into line with the recent specific analysis code rearrangements, specifically in the specific_analyses.relax_disp package.
Changed the Noe auto-analysis to properly handle the peak intensity Grace plots. This relates to bug #21863, the grace.write user function not being able to write ref/sat plots as described in sample script noe.py. Instead of trying to produce the 'ref.agr' and 'sat.agr' files for the non-existent 'ref' and 'sat' parameters, instead the 'intensities.agr' file is being produced for the peak intensity parameter. The reference and saturated intensities will appear as two graph sets within that plot.
Redesign and standardisation of the peak intensity data structure throughout all analyses in relax. The various structures 'intensities', 'intensity_err', 'intensity_sim', 'sim_intensity', and 'intensity_bc' have all been renamed. The new structures are called 'peak_intensity', 'peak_intensity_err', 'peak_intensity_sim' and 'peak_intensity_bc'. This allows the structure to be processed as a standard parameter in the specific analysis API. One very visible consequence is that plots of peak intensities, as well as value files, will now have peak intensity errors. For backwards compatibility, the relax data store method _back_compat_hook() has been modified to catch all previous peak intensity object variants and to standardise and rename these to the new object names. As the parameter is now called 'peak_intensity' rather than 'intensities', all calls to the grace.write and value.write for this parameter have been changed in the auto-analyses, the sample scripts, the test suite and the manual.
Fix for the Noe.test_noe_analysis system test. The grace plots of the peak intensities now have error bars.
The legends in Grace plots are now turned on by default, if the legend flags are not specified. The Noe.test_noe_analysis system test has been updated for the change.
Added matplotlib detection to the dep_check module. This follows step 1 from the planning document at http://thread.gmane.org/gmane.science.nmr.relax.devel/5278.
Added matplotlib to the info module. This follows step 1 from the planning document at http://thread.gmane.org/gmane.science.nmr.relax.devel/5278.
Modified the python_multiversion_test_suite.py script to run the relax information printout. This is to test out the info module on multiple Python versions and to have a record of the setup of each Python version.
Python 3 fixes for the info module. The new processor_name() function was not compatible with Python 3 as the text read from STDOUT needs to be 'decoded'.
The variables in the relax_fit.h file are now all static.
Added the new exp_mc_sim_num argument to the relaxation dispersion auto-analysis. This is in preparation for fixing bug #21869. This argument allows for a different number of Monte Carlo simulations for the R2eff model when exponential curves are fit. It will mainly be useful in the test suite to improve the accuracy of the R_2eff errors, while still running a low number of simulations for the other models to allow optimisation to be quick.
Modifications to the Relax_disp.test_m61_exp_data_to_m61 system test. This is to fix bug #21869, the failure of this system test. The number of Monte Carlo simulation for the R2eff model has been increased from 3 to 25 using the new exp_mc_sim_num argument to the dispersion auto-analysis. To keep the test fast, only a single spin is optimised.
Redesign and major clean up of the specific_analyses.jw_mapping package. The code has been broken up into separate modules.
Fix for the default value table documentation in the specific_analyses.jw_mapping package. This was broken in the last commit.
Updates for the rest of relax for the redesign of the specific_analyses.jw_mapping package.
Redesign and major clean up of the specific_analyses.consistency_tests package. The code has been broken up into separate modules. This matches the similar specific_analyses.jw_mapping package.
Redesign and major clean up of the specific_analyses.relax_fit package. The code has been broken up into separate modules. The rest of relax has been updated to handle the changes.
Removed the empty documentation strings from the specific analysis API base class. These are being gradually shifted into the specific_analyses.*.uf modules, so do not belong in the API object.
The specific analysis API classes are now all singletons. This change will reduce the amount of memory used, as these classes are initialised multiple times throughout relax, especially in the test suite. The API objects are not used for local storage so the multiple instance verses singleton design change will make no difference. The singleton design pattern code has been added to the base class specific_analyses.api_base.Api_base so that all classes inherit the __new__() method which implements the singleton.
Shifted the NOE analysis specific user function documentation from the API object to the uf module.
More code refactorisation of the specific_analyses.n_state_model package into new modules. The API object is now in the 'api' module, the remaining private methods have been shifted into the 'optimisation' and 'uf' modules, and the user function documentation moved to the 'uf' module.
Added units tests for package consistency testing for all of the remaining specific analyses.
Fixes for the unit tests for the N-state model specific analysis package changes.
Updated the package __all__ lists for a number of the specific analyses.
Shifted all of the private methods for optimisation from the relaxation dispersion API object. These are now functions of the specific_analyses.relax_disp.optimisation module.
Created the new specific_analyses.relax_disp.uf module. This consists of the private methods of the relaxation dispersion API object which act as the back end for the user functions, as well as the user function documentation, all shifted from the 'api' module.
Shifted the model-free analysis specific API object to the specific_analyses.model_free.api module.
Fixes for the new specific_analyses.model_free.api module.
Created the new specific_analyses.model_free.uf module. This consists of the private methods from the 'main' module which act as the back end for the user functions as well as the user function documentation.
Created the new specific_analyses.model_free.parameters module. This consists of the private methods from the 'main' and 'mf_minimise'. All class methods have been converted into functions.
Created the new specific_analyses.model_free.optimisation module. This consists of the merger of the 'mf_minimise' and 'multi_processor_commands' modules. All the private class methods have been converted into functions.
Shifted all of the model-free specific analysis API methods into specific_analyses.model_free.api.
Clean up and refactoring of the specific_analyses.model_free.bmrb module. The class methods have all been converted into functions, the deleted class is no longer a base class for the specific analysis API class.
The read_columnar_results() method has been removed from the specific analysis API. This is only for backwards compatibility with ancient relax 1.2 and earlier model-free results files, so will never be used by any other analysis.
Converted all of the class methods in specific_analyses.model_free.results to functions. This class has been removed from the API as well.
Renamed specific_analyses.model_free.results to back_compat. This is to make the purpose of the module clearer, to avoid developer confusion.
Shifted the model-free classic_style_doc user function documentation to the 'uf' module.
Shifted the last private method out of the model-free specific analysis API class. It has been converted into a function of the new 'data' module, for lack of a better name.
Shifted some of the specific_analyses.model_free.parameters functions into the new 'model' module.
Removed the test_grid_ops() method from the specific analysis API. This has been shifted into the new lib.optimisation module and converted into a function, breaking a number of circular import kludges.
Fixes for the specific analysis API unit tests. The 'instance' variable used for the singleton design pattern is skipped in the method and object checks.
Redesign of the specific analysis API. All parts of relax using this API now work with the API objects directly. The specific_analyses.setup module has been renamed to specific_analyses.api and the get_specific_fn() function has been eliminated. Instead of calling this, the different parts of relax now obtain the API object by calling the new return_api() function. This results in a large cleanup of the API - method names are no longer changed to a different name.
Fix for the new singleton design of the specific analysis API objects. The use of the class namespace as a storage space has been eliminated. This was causing test suite failures when checking the API objects. For some reason, some of the target function objects were being placed in 'self'.
Created a directory for holding the CaM double rotor frame order synthetic data.
Capitalised the pivot and CoM variables in the base frame order distribution generation script.
Reintroduced the distribution PDB file creation to the frame order test data generation script. This is the generate_base.py script in the test_suite/shared_data/frame_order/cam directory. The ability to create the distribution.pdb file was long lost in this script, and can now be activated using the DIST_PDB class variable.
The Frame Order test data generation base script now loads all structures before rotating them. This allows the progress printout to function correctly by not having any user function printouts as the rotations are occurring.
Created a simple double rotor geometric system to used for this frame order test data generation. The system_create.py script creates the geometric system based on the CoMs of both domains in the parent directory and two perpendicular rotation axes passing through both CoMs. A PDB file of the representation is created by the script.
Improvements and expansion of the frame order test data generation base script. More of the class variables are now defined in this base class and dummy methods are provided to allow certain operations to be skipped (print_axis_system(), axes_to_pdb() and build_axes()). Importantly, the script can now handle multiple modes of motion with the introduction of the key _multi_system() and _state_loop() methods.
Fixes for the calculation of the frame order matrix in the test data generation base script. The matrix generation now handles multiple modes of motion correctly. The total rotation matrix is constructed when looping over the modes by using the dot product of the individual rotation to the total, and then this is used to create the outer product, summed over all states.
The frame order test data generation base script now outputs the frame order matrix to 8 places.
Introduced the ROT_FILE flag to the frame order test data generation base script. This allows the 'rotations.bz2' file creation to be skipped, if set to False. This file takes time to create and is of limited use.
Removed a duplicated state.save call in the frame order test data generation base script.
The save file created by the frame order test data generation base script can now be bypassed. When loading 1,000,000 PDB structures as models into the relax data store, the RAM usage can go over 10 Gb. When trying to save this into a relax state file with the state.save user function, the time required can be over a day. Therefore the SAVE_STATE class variable has been introduced to allow the state.save call to be bypassed.
Created the RDC and PCS back calculated test data for the CaM double rotor frame order model. This consists of a uniform distribution over both rotors, the first centred in the C-domain and the second in the N-domain, and the two axes being perpendicular to each other along the CoM-CoM axis. The distribution consists of 250000 rotated structures. The frame order matrix for this model is also given.
Created a distribution of structures for the CaM double rotor frame order model. This is only for a distribution of 100 structures, to keep the file size to a reasonable size. A PyMOL *.pse file is also included to show the distribution together with the rotor system and the domain positions.
Updated the rotation() method of all the CaM frame order test data generation scripts. The motion_index argument is now accepted by all of the methods to allow the base script to execute correctly.
Fix for the Frame_order.test_generate_rotor2_distribution system test. The rotation() method now must accept the motion_index keyword argument.
Created the Frame_order.test_cam_double_rotor system test for the CaM synthetic data. This will be used to implement the frame order double rotor model.
The CaM double rotor frame order test RDC data now has single quotes around the spin IDs. This allows the data to be loaded in the Frame_order.test_cam_double_rotor system test.
Created subsets of the CaM double rotor frame order test PCS data. This consists of data for only 5 spins, and matches those of the other CaM frame order test data.
Large refactorisation of the frame order package. The private methods of the frame order package specific_analyses.frame_order have now all been shifted into modules. This is to simplify the package by not having huge quantities of code in the __init__ module. Now the code resides in the api, checks, data, optimisation, parameters, and user_functions modules.
Added the double rotor frame order model to the frame_order.select_model user function.
Better support for the parameters of the double rotor frame order model.
Initial implementation of the double rotor frame order model target function. The target function func_double_rotor() has been created as a copy of the func_rotor_qrint() method, modified for the double rotor model. Modifications will likely be needed as the compile_2nd_matrix_double_rotor() and pcs_numeric_int_double_rotor() functions are implemented.
Initial implementation of the lib.frame_order.double_rotor module. This module implements the functions needed to solve the frame order analysis for the RDC (via the frame order matrix) and PCS (numerically). The interfaces have been updated for the double rotor but most of the code still implements the basic rotor model from which it derives.
Fix for the double rotor frame order model when only RDCs are used. The target function was not being aliased when no PCS data was present.
Changed the precision of the deactivated Frame_order.test_cam_double_rotor_pcs system test. This test will run with the command "relax -s Frame_order.test_cam_double_rotor_pcs" and, because of the small angle of the test model, the chi-squared value differences for just the PCS were too small for the previous precision of 1 decimal place.
The double rotor system is now truly perpendicular. This is for the CaM frame order synthetic test data. The two axes were not perpendicular whereas for the model they should be.
Updated the double rotor distribution PDB file for the perpendicular axes. This is for the CaM frame order double rotor synthetic data. The number of structures in this distribution is set to 100 (10 per motional mode). The PyMOL *.pse file has also been updated.
Updated the CaM frame order double rotor synthetic test data for the perpendicular axes. The RDC and PCS data has been recalculated for 250,000 structures, this time with the axes being truly perpendicular.
Added a simple script for analysing the eigensystem of the CaM frame order double rotor test model.
Capitalised the class variables of all of the CaM frame order system test scripts.
Class variable cleanup for the CaM frame order system test scripts. The variables are now all defined in the base script and only overwritten when needed by the individual tests.
Changed the handling of the pivot point in the CaM frame order system tests. The pivot point is now a class variable, rather than being hardcoded into a function. The handling of a second pivot has also been added.
Updated the CaM frame order double rotor system test script to have the correct two pivots.
Changes to the frame_order.pivot user function. The 'order' argument has been added to allow for multiple pivots to be present. The user function backend will store these as cdp.pivot, cdp.pivot2, cdp.pivot3, etc. The 'fix' argument is now defaulting to False to make sure it is always boolean.
The second pivot is now being passed into the frame order target function class.
Simplified the CaM frame order system test base script. The class variables are now always defined, so checking for their existence is pointless. The CONE_S1 is now also defined in the base script as a class variable.
Added support for the new axis_alpha frame order parameter to the specific_analyses.frame_order package.
Implemented the new frame order rotor model parameters in the target function. The parameters {axis_theta, axis_phi} have been replaced by the single axis_alpha. To support the new model construct, the CoM of the entire system is now passed into the target function.
The AXIS_ALPHA parameter is now initialised in the CaM frame order system test base script. The base script was broken a while back due to AXIS_ALPHA not being defined but being checked for.
Improvements for the centre of mass calculation for the frame order model optimisation. This is now only calculated for the rotor models. The CoM is also printed out for better user feedback.
The CaM frame order system tests for the rotor models are converted to the new axis_alpha parameter. The axis_theta and axis_phi spherical coordinates are converted to the new reduced parameter set defined by a random point in space (the CoM of all atoms), the pivot point, and a single angle α.
The CaM frame order system test base script is now using lib.geometry.vectors.vector_angle(). This is for correctly calculating the α axis angle for the rotor models.
Fixes for the rotor axis α angle conversion in the CaM frame order system test base script. The pivot point is now the point on the rotor axis closest to the reference point (the CoM). Therefore the closest point is now calculated from the pivot point on the axis and the axis vector. This closest point is needed for defining the new minimal parameter set for the rotor models.
Changes for the convert_rotor() method of the CaM frame order system test base script. The method now sets the α angle rather than returning it. The method now also resets the pivot point to the point on the rotation axis closest to the CoM.
Fixes for the rotor axis reconstruction in the func_rotor_qrint() frame order target function. This is for the rotor model. The axis α angle is now correctly converted into the rotor axis using the CoM and pivot point.
Optimisation is now turned on for the Frame_order.test_cam_rotor2 system test. This is to reveal deficiencies in the handling of the new axis α parameter.
The frame order optimisation results unpacking function now supports the axis α parameter. This is in the function specific_analyses.frame_order.optimisation.unpack_opt_results().
Updated the χ² value check in some of the CaM frame order system tests for the rotor model. The χ² value is slightly different due to truncation and conversion artifacts of the parameter set reduction.
Shifted all of the code for calculating the frame order rotor axis into lib.frame_order.rotor_axis. The new frame_order.rotor_axis module consists of three function for creating a unit vector or the rotor axis using either the axis α angle, the two spherical angles or the three Euler angles.
Renamed the specific_analyses.frame_order.user_functions module to uf.
Fix for the optimised chi-squared value check in the Frame_order.test_cam_rotor system test. The reduced parameter set results in a slightly different χ² value.
Shifted the frame order average domain position info check from the 'optimisation' to 'checks' module.
Fix for the CaM frame order system tests. The axis α angle and pivot shifting to the closest point to the CoM in the base system test script now only happens for the 'rotor' and 'free rotor' models. This allows the tests for the isotropic cone models to pass again.
Fixes for all of the CaM frame order optimisation scripts in the test data directories. The frame_order.average_position user function is now essential.
The centre of mass printout in the frame order target function setup now uses the verbosity argument. This means that the printout is not shown for the Monte Carlo simulation optimisation.
Correction for the ν_CPMG to τ_CPMG conversion formula in the dispersion chapter of the manual. In relax, the conversion ν_CPMG = 0.25 * τ_CPMG is used and not ν_CPMG = 0.5 * τ_CPMG.
Merged the Van't Hoff and Arrhenius lines of the dispersion software comparison table of the manual.
Renamed the specific_analyses.relax_disp.disp_data module to specific_analyses.relax_disp.data. This is to match the module naming convention used in the other specific analyses, and as detailed in the post http://thread.gmane.org/gmane.science.nmr.relax.devel/5294.
Updated all of the frame order optimisation scripts for the CaM test suite data. These simple testing scripts were very much out of date and non-function for the current code. Half of the code in these scripts is now implemented in the concise frame_order.pdb_model user function.
Updated the ancient test_suite/shared_data/frame_order/cam/rotor2/pcs_only/frame_order.py script. This now matches the script of its parent directory.
Simplified all of the CaM frame order optimisation testing scripts. These are for the synthetic test suite data. The unnecessary class structure of the scripts has been eliminated.
The frame_order.pivot user function can now be used to turn the pivot optimisation on and off. If the pivot point is not given, this user function will now just set the fixed flag and nothing else, allowing the optimisation status of a pre-set pivot to be changed.
Added the axis α angle to the frame order return_units() API method.
The frame order axis α angle is now defined in the grid search from -π to π.
Replaced the 'elif' statements with 'if' in the frame order update_model() function. This is to avoid possible future bugs as the logic was not consistent.
Renamed the specific_analyses.api_objects module to parameter_object to better reflect what it is. This contains a single object for the parameter list object and therefore does not need to be generalised for additional types of objects for the specific analysis API.
Updated the module docstring of specific_analyses.parameter_object to match its purpose.
Created a parameter list object for the relaxation dispersion analysis. Instead of using the parameter list object from the base class, the dispersion analysis now defines its own.
Docstring improvements for the add_min_data() parameter list base class method.
Created two new parameter list methods from the relaxation dispersion code. The add_model_info() and add_peak_intensity() base class methods have been created from the relaxation dispersion code. These are just aliases for setting up a number of parameters via add() in a standard way.
The frame order specific analysis API object is now truly a singleton. This should help eliminate some bugs.
Standardised all of the parameter list objects for the specific analyses. All of the specific_analyses packages now contain a parameter_object module which defines all of the parameters. The ordering of these is now consistent between the analyses, the result of which will be more consistent ordering of element in the relax XML state files. The new Param_list.add_csa() base class method has been added to standardise the CSA parameter. And the capabilities of the add_model_info() method has been expanded.
The parameter list objects in the specific analysis API are now singletons. This has no immediate benefit as these classes are only instantiated once. But it will allow for efficient reuse of these objects in the future and for expansions of the specific analysis API.
The frame order pivot points are now stored differently in the current data pipe. Instead of being stored as a list or array of numbers in cdp.pivot, the point is now stored as cdp.pivot_x, cdp.pivot_y and cdp.pivot_z. The second pivot cdp.pivot2 is now stored as cdp.pivot_x_2, cdp.pivot_y_2 and cdp.pivot_z_2. This is to simplify the automated handling of optimisation parameters. Rather than having to convert the pivot_x, pivot_y, and pivot_z parameters to and from a list, the same mechanisms can now be used for all of the optimised frame order parameters. This will be used to hugely simplify many of the functions in the specific_analyses.frame_order.parameters module and eliminate a large source of bugs.
Temporary deactivation of the Frame_order.test_cam_double_rotor system test.
Huge simplification of the specific_analyses.frame_order.parameters.assemble_param_vector() function. The parameters are now assembled in a generic way by looping over cdp.params. The simpler code should also be faster.
Huge simplification of specific_analyses.frame_order.parameters.param_num(). This now simply calls update_model() and then returns the length of cdp.params.
Clean up of the specific_analyses.frame_order.parameters module. The unused and terribly designed assemble_limit_arrays() function has been deleted. And unused imports have been removed.
Simplification of the specific_analyses.frame_order.optimisation.unpack_opt_results() function. Looping over the cdp.params parameter list is now used to minimise the amount of replicated code.
The frame order analysis is now using the special frame order parameter object.
Elimination of the specific_analyses.frame_order.checks.check_rdcs() function. This function duplicates the functionality of pipe_control.rdc.check_rdcs() while not being as comprehensive. Switching to the pipe_control.rdc version minimises the amount of code in the frame order analysis, decreasing the potential for bugs.
Simplified the assemble_scaling_matrix() frame order function. The data_type argument no longer does anything, so has been eliminated.
Clean up of the base_data_types() frame order function and it use. The propagation of the data type list around the frame order code is now greatly reduced. And the alignment tensors and NOESY data have been removed from the base_data_types() function - these are not used.
Docstring fixes for the frame order specific analysis API object. A number of the methods were referring to the base data as being alignment tensors, but this has changed to RDCs and PCSs a long time ago.
Clean up and fixes for the frame order model_statistics() API method. The number of data points 'n' was incorrectly calculated using the original alignment tensor base data.
Eliminated the specific analysis API object base __init__() method. This is no longer needed as the parameter list object is now analysis specific and set up by each analysis type separately. The calls to this method from the derived classes have therefore also been deleted.
Shifted the frame order specific API deselect() method into the Api_common base class. The method has been renamed to _deselect_global() and extended to handle Monte Carlo simulations.
The specific API PARAMS object is now private. Apart from fixing a number of unit tests, these aliased singletons should not be accessed by the rest of relax.
Created the specific analysis API common method _is_spin_param_false(). This simply returns False. The is_spin_param() frame order method has been deleted and this common method is now used instead.
Replaced the frame order specific API model_loop() method. The base method _model_loop_single_global() is used instead.
Replaced the frame order API model_type() method with the base _model_type_global() method. The two methods were identical anyway.
Fixes for the units of the ave_pos_x, ave_pos_y, and ave_pos_z frame order parameters.
Removed the frame order API return_units() method. This method has been superseded by the parameter list object.
Added the PCS and RDC as parameters for the frame order and N-state model analyses. These are now defined in the respective parameter list objects. The base method add_align_data() has been created to avoid code duplication.
Eliminated the last of the specific analysis API return_units() methods. This functionality is now provided by the parameter list object.
Eliminated the model-free specific analysis API data_type() method. This functionality is now provided by the parameter list object.
Converted the N_state_model.test_5_state_xz system test to use a new way to set parameters. Instead of using pseudo-parameters for the value.set user function such as 'p0', 'p1', etc. for the probabilities, which are then converted into the 'probs' parameter with the index taken from the name, instead the index is now directly given. The value.set user function will need to be modified to handle this. The aim is to standardise the parameter list object for the N-state model analysis.
Converted the remaining N-state model system tests to use the new value.set index argument.
Converted all of the N-state model parameters to use the parameter list object. The default_value(), return_data_name() and return_grace_string() API methods have also been deleted as these have been superseded by the parameter list object.
Clean up of the N-state model user function docstrings. The pseudo-parameter names such as 'p0', 'p1', etc. no longer exist.
The new index argument for the value.set user function now defaults to zero. This is for backwards compatibility as the default value of None was not handled by the user function backend.
Fix for one of the value.set user function unit tests. The 'alpha2' N-state model parameter no longer exists, and the '2' is now supplied as index=2.
Shifted the core of the data_names() specific analysis API method into the parameter list object.
Renamed many of the specific analysis parameter list object methods to match the API names. This is to prepare for a decoupling of the parameter list object from the API object.
Updated the relaxation dispersion citation for relax as this is now officially published.
All of the add*() methods of the parameter list object have been made private. This is to prepare the object to be accessible to the rest of relax, so that it can be decoupled from the specific API object.
Shifted the minimisation Grace strings and units into the parameter list object. The return_grace_string() and return_units() functions of the pipe_control.minimise module have been deleted and their contents shifted into the specific analysis parameter list object.
Simplified the pipe_control.minimise.minimise() function. The specific API object only needs to be fetched once.
Eliminated the return_data_name() concept from the specific analysis API. The parameter names can now only have one value, i.e. 's2' is different from 'S2'. In addition, a number of related functions have been deleted form the pipe_control.minimise module as these are now handled by the parameter list object. The deleted functions are return_conversion_factor() and return_value().
Shifted the Brownian rotational diffusion tensor parameters into the parameter list object. This only affects the model-free analysis. The pipe_control.diffusion_tensor module functions default_value(), return_conversion_factor(), return_data_name() and return_units() have been eliminated. These functions have been merged together with the diffusion parameter self._add() calls in the model-free specific parameter list into the new parameter list base class _add_diffusion_params() method. To allow the model-free analysis code to differentiate between diffusion and model-free parameters, the new scope() parameter list base class method has been created. Diffusion parameters return 'global' whereas model-free parameters return 'spin'. The model-free specific API methods default_value() and is_spin_param() have been deleted as these are now provided fully by the parameter list object. The is_spin_param() method has been newly implemented in the parameter list object to check the parameter scope.
Eliminated a lot of unused code from the pipe_control.align_tensor module. This includes the functions data_names(), default_value(), map_bounds(), map_labels(), return_conversion_factor(), return_data_name() and return_units() as well as the unused and very old user function documentation __default_value_prompt_doc__, __return_data_name_prompt_doc__ and __set_prompt_doc__. These are all remnants from the origin of the module - the copying of the diffusion_tensor module. But they have never been used.
Changed the values of the set argument for the parameter list object. The 'generic' value has been renamed to 'fixed' and is now for all permanently fixed parameters of the model - for example the CSA value in a number of analyses. The default set argument value of the _add() method has been changed to 'all' so that any parameters registered via that method are not placed in a special set (unless specified otherwise).
Clean up and fixes for the parameter definitions in the consistency testing analysis. The fixed and calculated parameters are now defined in the correct sets, and the description for tc has been expanded and improved.
Added the ability to automatically create the parameter tables for the user function documentation. These are the tables used in many of the user function docstrings. This has been added to the parameter list base class. The section title is pre-specified by the new _set_uf_title() method, and the table caption and LaTeX label by the _set_uf_table() method. The documentation is generated by calling the uf_doc() method. This uses the new type_string() method to add a compact parameter type string representation to the table. The aim is to eliminate all of the hard-coded tables in the specific analyses which are always very quickly outdated. By automatically creating the tables, this simplifies the codebase and simplifies the addition of new analysis types.
The parameter tables are now properly initialised in all of the specific analyses. This will allow the tables to now be used in the user function documentation.
The auto-generated user function tables can now display the base units.
Spacing fix for one of the diffusion tensor parameter descriptions.
The label and caption for the parameter list user function documentation is now supplied to uf_doc(). This allows different types of tables to be generated, for example the default value is useful for the value.set user function but not value.write, while allowing tables to still be shared.
Expanded the steady-state NOE parameter description.
Expanded the reduced spectral density mapping parameter descriptions.
The default scope for the parameter list object uf_doc() method is now 'spin'. Most of the parameter tables are for setting spin parameters, so this will minimise code.
Fixes for the specific analysis parameter list singleton object. These objects are now really singleton objects and are only initialised once.
Fixes for some of the NOE system tests - the NOE parameter description is now different.
Shifted the user function documentation creation into the parameter list objects. The uf_doc() method will now return the pre-created documentation object, and the original base class method for creating the documentation has been renamed to _uf_param_table().
Shifted all of the user functions to use the auto-generated parameter tables. All of the specific analysis default_value_doc and return_data_name_doc documentation objects have been deleted and replaced with the auto-generated ones. This results in a big code clean up and removes synchronisation issues with the user function documentation quickly becoming out of date when parameters change.
Expansion of the dx.map user function documentation. This now includes tables of the N-state model and relaxation dispersion parameters. A new auto-generated model-free parameter table including the diffusion parameters has been created and is now used instead of the separate diffusion tensor and model-free parameter tables.
Deleted the diffusion tensor __return_data_name_doc__ documentation object. This is no longer used, being redundant with the new parameter list objects.
The frame order parameter tables for the user function documentation are now created.
The dx.map user function documentation now included the frame order parameters.
Different parameter sets can now be specified when creating the parameter tables. This is for the analysis specific parameter list objects and the auto-generated user function documentation.
Clean up of the grace.write user function documentation. The minimisation statistics table has been removed and instead the minimisation statistics are included in the parameter tables of the specific analyses, when appropriate.
Code clean up - deleted the return_data_name_doc and set_doc pipe.control.minimise objects. These user function documentation objects are no longer used. They were also extremely out of date.
Created the parameter list object base class _uf_doc_loop() method. This will be used to loop over all or subsets of the user function documentation parameter tables.
The model-free parameter setting documentation has been shifted into the parameter list object. As the text was quite out of date, it has been updated to the current relax design.
The J(w) mapping parameter setting documentation has been shifted into the parameter list object. This has also been updated to reflect the current design of relax.
The consistency testing parameter setting documentation has been shifted into the parameter list object. This has also been updated to reflect the current design of relax.
The relaxation dispersion parameter setting documentation has been shifted into the parameter list object. The documentation has also been rewritten as it originates from Sebastien Morin back in 2009 and is now very much out of date.
Deleted the relaxation curve-fitting parameter setting documentation. This really didn't say anything.
The N-state model parameter setting documentation has been shifted into the parameter list object.
Updated the two_domain.py N-state model sample script. The value setting for the N-state model is now handled differently.
More updates of the N-state model sample scripts for the value.set user function changes.
Deleted the diffusion tensor parameter setting documentation from the value.set user function. These values have not been able to be set by the value.set user function for over half a decade. Therefore this documentation can only lead to user confusion.
Deletion of the user function documentation in the pipe_control.diffusion tensor module. The __default_value_doc__ and __set_doc__ documentation objects are out of date and no longer used anywhere in relax, so they have been eliminated.
Shifted the model-free parameter writing documentation to the parameter list object.
Rearranged the parameter table ordering in the value user functions. The order now better matches that of the chapters of the user manual and is consistent between the functions.
More reordering of the parameter tables for the value user functions.
Removed all of the prompt.doc_string.regexp_doc documentation objects from the user functions. This is the regular expression documentation which no longer has a purpose. It was for specifying multiple parameters simultaneously in user functions such as value.set, but this functionality has been removed.
Created parameter tables with no additional trailing text. This is used in a few of the user functions.
Updated the value.copy user function documentation for the frame order theory. The value.copy title has been changed to not be spin specific and a table of the frame order parameters has been added.
Improvements for the value.display user function documentation. The N-state model parameter table has been removed as these parameters are not spin specific and cannot be used. And the title has been modified.
Improvements for the value.read user function documentation. The N-state model parameter table has been removed as these parameters are not spin specific and cannot be read from a file. And the title has been modified.
Updated the value.set user function documentation for the frame order theory. The value.set title has been changed to not be spin specific and a table of the frame order parameters has been added. The spin ID documentation has also been rewritten.
Changed the title in the value.write user function documentation.
Changed the title for the value user function class.
Docstring update for the relaxation dispersion linear_constraints() function.
The pivot point x, y and z coordinates are now registered as parameters of the frame order analysis. These are stored as the parameters pivot_x, pivot_y and pivot_z.
Docstring fix in the relaxation curve-fitting linear_constraints() function.
Converted the status.escalate variable into module variables for lib.errors and lib.warnings. This variable is set by the command line flag '-e' or '--escalate'. By converting it into a module variable, the lib.errors and lib.warnings warnings are now independent of relax.
Created the lib.warnings.TRACEBACK variable. When True, this will cause stack-traceback to be printed out with the warning. This is to decouple the traceback printout from the warning to error escalation.
Created the new '-r' or '--traceback' relax command line option. If supplied, stack tracebacks will be shown for all RelaxWarnings and RelaxErrors. This allows for finer debugging control.
Clean up of the debugging command line options. The debug flag now will cause stack tracebacks to be printed on all RelaxWarnings.
Created the '--error-state' command line option for saving a pickled state when a RelaxError is raised. This gives greater control of a powerful feature added to relax by Chris MacRaild. The pickled state can then be attached to bug reports or can be used to quickly load the state prior to failure when in the scripting UI mode.
Reordered the debugging command line options and removed the '-r' shortcut.
The lib.errors module is now really independent of relax - the compat module is no longer used. Instead, the Python 2 and 3 versions of the pickle module are imported using try statements.
Decreased the amount of newlines around the printout from the '--error-state' command line option.
Improved support for printing stack tracebacks with RelaxWarnings. The '--traceback' command line option will now show a full traceback. A replacement warnings.showwarning() function has been written to write out the traceback before the warnings.formatwarning() replacement function is called.
Divide by zero avoidance fix for the rotor frame order model module lib.frame_order.rotor.
Removed the dependency on the relax dep_check module from the relax library. This is to further decouple the library from relax.
Added a script for testing the independence of the relax library.
Removal of all unused imports in the lib.dispersion package.
Improvements to the test_library_independence.py development script. This script for checking the independence of the relax library will now recursively import all packages and modules in the library and report at the end a list of all failures.
Shifted the Python 2 and 3 compatibility module 'compat' into the relax library.
Shifted the pipe_control.sequence.validate_sequence() function into the relax library. For this, the new lib.sequence module has been created. This change is for better library independence. A circular import with lib.io and lib.arg_check has also been resolved.
Shifted the read_spin_data() and write_spin_data() functions from lib.io to lib.sequence.
Removed the dependence on the relax 'dep_check' module from the lib.frame_order package. This is for more independence of the relax library.
Added the missing Bioinformatics journal to the bibtex file journal name aliases.
Huge clean up of all unused imports in relax. These were found using the find_unused_imports.py development script. A number of these changes significantly decrease the possibilities of circular imports appearing in the future. And this also makes the relax library more independent from the rest of relax.
Shifted the data_store.relax_xml module into the relax library as lib.xml. This module contains a couple of functions which are used for converting Python objects into an XML representation and back again. These are used not only by the relax data store, but also a number of the structural objects in the relax library (which are themselves placed in the relax data store). This makes the relax library more independent from the rest of relax.
Shifted many of the pipe_control.structure.geometric functions into the relax library. All but two functions from the pipe_control.structure.geometric module are independent of the relax data store. These have been shifted into the new lib.structure.geometric module. This removes most of the remaining relax dependencies in the relax library.
Removed the automatic axis labelling in the lib.software.grace.write_xy_header() function. This is the automatic labelling based on the parameter Grace strings and units of the specific analysis type. This is now preformed by the specific analyses themselves so the automatic code is not needed or used. This allows the dependence on the pipe_control.pipes module and the specific analysis API to be removed making the relax library now 100% independent from the rest of relax.
Editing of the relax command line option descriptions.
Created a new test category for the relax test suite - the software verification tests. This is part of the full test suite or can be run by itself using the new --verification-tests command line option. Such tests are best described by https://en.wikipedia.org/wiki/Verification_and_validation_%28software%29. These tests will be used to make sure that the design aims of the relax source code are satisfied. For example that the relax library is independent from the rest of relax. Or that the package __all__ lists actually contain all modules and sub-packages (these tests are currently part of the unit tests).
Shifted the relax library independence developer script into the software verification tests. The functionality of the devel_scripts/test_library_independence.py script is now within the Library.test_library_independence software verification test. Therefore the script has been deleted.
Updated the text for the software verification tests in the test suite.
The relaxation dispersion auto-analysis now outputs the R₂⁰, R_2A⁰, R_2B⁰, and R_1ρ⁰ parameters. This includes both text files and 2D Grace plots.
Python 3 fix for one of the old scripts in the test suite directories.
Improved error messages for when the GUI is launched but the wxPython installation is broken. Now the case of a broken wxPython installation is handled rather than just a missing installation. The dep_check module will store the import error message, and relax will now report that back to the user.
Python 2.5 and 2.6 compatibility for the Library.test_library_independence verification test. The importlib package is not available in these Python versions, but the code in the Python 2.7 library file importlib/__init__.py is compatible all the way back to Python 2.3. Therefore the importlib functions have been copied directly into the system test script and the importlib dependency removed.
Updated one of the OMP model-free results files for the different ordering of parameters in the XML. The changes to the parameter setup for the model-free analysis means that the XML files are now ordered differently.
Fix for the Test_data.test_count_relax_times_r1rho relaxation dispersion unit test for Python 3.2+. The '%s' representation of floating point numbers is different on these Python versions - the number of decimal places used are different by default.
Added Python 3.4 support to some of the development scripts.
Added 4 more relaxation dispersion system tests to the blacklist for when C modules are missing. This allows these 4 tests to be skipped in the system test rather than failing with "RelaxError: The exponential curve-fitting C module cannot be found.".
Changed the backward compatibility hook for old state files for the spectrometer frequency. The behaviour has been changed so that the data pipe structure spectrometer_frq_list is now sorted. This simply allows a number of tests to pass on Python 3.3+, a user would not notice any differences.
Fixes for two relaxation curve-fitting system tests for Python 3.3+. These are the Relax_fit.test_curve_fitting_height and Relax_fit.test_curve_fitting_volume system tests which fail due to accuracy differences and a bad call to the UnitTest method assertEqaul() which should have been an assertAlmostEqual() call.
Added the matplotlib module to the Python binary and module seeking script.
Added dataset for system test. System test for CPMG dataset, (http://dx.doi.org/10.1073/pnas.0907387106) Kaare Teilum, Melanie H. Smith, Eike Schulz, Lea C. Christensen, Gleb Solomentseva, Mikael Oliveberg, and Mikael Akkea 2009 SOD1-WT at 25 C.
Added system test to analyse data. System test for CPMG dataset, (http://dx.doi.org/10.1073/pnas.0907387106) Kaare Teilum, Melanie H. Smith, Eike Schulz, Lea C. Christensen, Gleb Solomentseva, Mikael Oliveberg, and Mikael Akkea 2009 SOD1-WT at 25 C.
The debugging command line option no longer turns on RelaxWarning tracebacks. These tracebacks can be separately turned on with the --traceback command line option.
Made name for system test shorter and moved data to shorter folder name. Regarding bug #21953, weird performance of grid search.
Modified system test for cleaner implementation of tests. Regarding bug #21953, weird performance of grid search.
Lowered range for grid search by factor 10 for k_ex to now between 1-10000. Regarding bug #21953, weird performance of grid search.
Changes to system test Relax_disp.test_hansen_cpmg_data_auto_analysis. Regarding bug #21953, weird performance of grid search. The grid search needed to be increased by +1 and lowering of some results by one digit.
Lowering of precision in Relax_disp.test_hansen_cpmg_data_auto_analysis_numeric. Regarding bug #21953, weird performance of grid search.
Changes to system test Relax_disp.test_hansen_cpmg_data_auto_analysis_r2eff. Regarding bug #21953, weird performance of grid search. The grid search needed to be increased by +1 and lowering of some results by one digit.
Changes to system test Relax_disp.test_hansen_cpmg_data_missing_auto_analysis. Regarding bug #21953, weird performance of grid search. The grid search needed to be increased by +1 and changes of some results.
Modified system test Relax_disp.test_sod1wt_t25_to_cr72. Regarding bug #21953, weird performance of grid search.
Modified Δω and k_ex in system test Relax_disp.test_tp02_data_to_tap03. Regarding bug #21953, weird performance of grid search.
Split system test Relax_disp.sod1wt_t25_to_cr72 into part as setup and test part. Regarding bug #21953, weird performance of grid search.
Started implementation of error analysis bug. Regarding bug #21954, Order of spectrum.error_analysis is important.
Small edit of the relax command line option descriptions.
Undid the modification of Δω and k_ex in system test Relax_disp.test_tp02_data_to_tap03. Regarding bug #21953, weird performance of grid search. The number of iterations needed to be increased from 2000 to 2500 to allow the values to be found.
Further extended system test Relax_disp.test_sod1wt_t25_bug_21954_order_error_analysis. Regarding bug #21954, order of spectrum.error_analysis is important.
Extended --gui-tests Relax_disp.test_hansen_trunc_data. Regarding bug #21954, order of spectrum.error_analysis is important. To catch errors in this dataset.
This time the blacklisted relaxation dispersion system tests have been correctly reduced. Only one blacklisted test did not require the C modules to be compiled.
Shifted all of the dispersion model descriptions and parameter lists to the variables module. The descriptions and parameter lists which were part of the relax_disp.select_model user function backend have been shifted into the specific_analyses.relax_disp.variables module as MODEL_DESC_* and MODEL_PARAMS_* variables. The descriptions have also all been standardised. The MODEL_DESC and MODEL_PARAMS dictionaries have also been created to hold all of the descriptions and parameters in one place.
The General.test_bug_21720_pipe_switching_with_tab_closure GUI test now works without compiled C modules.
Updated the release checklist for the new minfx version 1.0.6 release. See https://web.archive.org/web/gna.org/forum/forum.php?forum_id=2456 and https://freecode.com/projects/minfx.
Fixes for the specific API _set_param_values_spin() method for lists and dictionaries. This is for the value.set user function to allow it to handle parameters of different types. For example the R₂ parameter in the relaxation dispersion analysis. This API common method now sets all dictionary elements, list elements, or the variable to the given value.
Created the new specific_analyses.relax_disp.variables.PARAMS_R20 list. This variable is a list of all R₂⁰ parameters of the dispersion models. It has been shifted out of the parameters module.
Created a relaxation dispersion specific API set_param_values() method. This originates from the base _set_param_values_spin() method from the api_common module. The method has been extended to handle the R₂⁰ parameter types - generating the current dictionary keys as needed.
Expanded the relaxation dispersion auto-analysis to allow the grid search to be turned off. By setting the grid_inc argument to None, the grid search will be turned off. As a replacement, the value.set user function is used for all model parameters to set them to their default values prior to minimisation. This design is for speed as optimisation from the defaults is often - though not always - good enough. It can be used, for example, in the test suite to make the system tests much faster.
Changed the default R₂⁰ relaxation rate from 15 to 10 rad.s^-1. This is probably closer to the average rate expected for molecules studied by NMR.
The R_2eff dispersion parameter now also defaults to 10 rad.s^-1.
Expanded the dispersion specific API set_param_values() method for the R_2eff and I₀ parameters. This now sets these parameter values correctly if the value sent into the method is not composed of dictionaries.
Large speed up of the relaxation dispersion system tests by about 20%. This was achieved by turning the grid search off in the following system tests: Some of the optimisation values are slightly different, or completely different for the one example of the CR72 model fitted to no exchange, and these have been updated in the tests.
Changed the bounds for the R₂⁰ parameters in the default grid search. The range of 1 to 40 rad.s^-1 was previous used. This has been narrowed to 5 to 20.
Added function to find minimum R_2eff value to set as R₂⁰ value before grid search. Support request #3151, user function to set the R₂⁰ parameters in the default grid search using the minimum R_2eff value.
Added system test for setting R₂⁰ from minimum R_2eff before grid search. Support request #3151, user function to set the R₂⁰ parameters in the default grid search using the minimum R_2eff value. System test: -s Relax_disp.test_sod1wt_t25_set_grid_r20_from_min_r2eff.
Extended api value.set to use index in value setting. Support request #3151, user function to set the R₂⁰ parameters in the default grid search using the minimum R_2eff value. The index used is expected to match the spectrometer frequency.
Added user function relax_disp.set_grid_r20_from_min_r2eff. Support request #3151, user function to set the R₂⁰ parameters in the default grid search using the minimum R_2eff value.
Modified system test to use user function instead. Support request #3151, user function to set the R₂⁰ parameters in the default grid search using the minimum R_2eff value.
Added relax_disp.set_grid_r20_from_min_r2eff functionality to the relax dispersion auto_analyses. Support request #3151, user function to set the R₂⁰ parameters in the default grid search using the minimum R_2eff value.
Fix for skipping grid search, when set parameter values are of dict() type. Support request #3151, user function to set the R₂⁰ parameters in the default grid search using the minimum R_2eff value.
Extended system test for -s Relax_disp.test_sod1wt_t25_set_grid_r20_from_min_r2eff. Support request #3151, user function to set the R₂⁰ parameters in the default grid search using the minimum R_2eff value. The system test now both test the creation of the correct values, the running of grid_search, and the auto_analysis.
Added True/False button to activate relax_disp.set_grid_r20_from_min_r2eff in auto-analyses. Support request #3151, user function to set the R₂⁰ parameters in the default grid search using the minimum R_2eff value.
Set the verbosity=1, since the output is minimal. Support request #3151, user function to set the R₂⁰ parameters in the default grid search using the minimum R_2eff value.
Fix for non-existing dictionary keys causing errors. Support request #3151, user function to set the R₂⁰ parameters in the default grid search using the minimum R_2eff value.
Fix for setting index=None, when setting default values for parameters. Support request #3151, user function to set the R₂⁰ parameters in the default grid search using the minimum R_2eff value.
Parameter values pre-set to 0.0 is now skipped in grid_search. Support request #3151, user function to set the R₂⁰ parameters in the default grid search using the minimum R_2eff value.
Renamed system test to reflect what it is testing. Support request #3151, user function to set the R₂⁰ parameters in the default grid search using the minimum R_2eff value.
Better formatting of text in user function. Support request #3151, user function to set the R₂⁰ parameters in the default grid search using the minimum R_2eff value.
Python 3 fix. Support request #3151, user function to set the R₂⁰ parameters in the default grid search using the minimum R_2eff value.
Better wording of experimental feature in GUI tooltip. Support request #3151, user function to set the R₂⁰ parameters in the default grid search using the minimum R_2eff value.
An additional warning paragraph has been added to the user function. Support request #3151, user function to set the R₂⁰ parameters in the default grid search using the minimum R_2eff value.
Fix for system test Relax_disp.test_set_grid_r20_from_min_r2eff_cpmg. Support request #3151, user function to set the R₂⁰ parameters in the default grid search using the minimum R_2eff value. Fixed values for testing was added.
Improved the error reporting from the Library.test_library_independence verification test.
Fix for setting the pre-set values in grid_search. Support request #3151, user function to set the R₂⁰ parameters in the default grid search using the minimum R_2eff value. Now test that values which are of dictionary types, has more than 0 values.
Modified system test Relax_disp.test_sod1wt_t25_to_cr72.
Added a paragraph to the clustering section of the dispersion chapter covering parameter copying. This explains the purpose of the relax_disp.parameter_copy user function.
Created system test to catch the error -s Relax_disp.test_sod1wt_t25_to_sherekhan_input. Bug #21995: creating sherekhan input files, with data for several fields and different time_T2.
Removed the necessity that len(cdp.relax_time_list) = 1 when issuing the sherekhan input user function. Bug #21995: creating sherekhan input files, with data for several fields and different time_T2.
Made testing of files for system test -s Relax_disp.test_sod1wt_t25_to_sherekhan_input. Bug #21995: creating sherekhan input files, with data for several fields and different time_T2. Warning, the sherekhan user function will write to current directory.
Added "dir" as input to the user function relax_disp.sherekhan_input in system test. Bug #21995: creating sherekhan input files, with data for several fields and different time_T2.
Modified the relax_disp.sherekhan_input to accept dir as input. Bug #21995: creating sherekhan input files, with data for several fields and different time_T2.
Turning off local dir writing in system test and set the correct time_T2. Bug #21995: creating sherekhan input files, with data for several fields and different time_T2.
Fix for letting ShereKhan user function write the time_T2 correct. Bug #21995: creating sherekhan input files, with data for several fields and different time_T2.
Fix for correct looping over time points, when creating ShereKhan files. Bug #21995: creating sherekhan input files, with data for several fields and different time_T2.
Added check for number of time points is 1. Bug #21995: creating sherekhan input files, with data for several fields and different time_T2.
Added model MODEL_B14 to system test Relax_disp.test_hansen_cpmg_data_auto_analysis_r2eff. Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales.
Added MODEL_B14 to specific_analyses.relax_disp.variables. Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales.
Further added info for MODEL_B14 to specific_analyses.relax_disp.variables. Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales.
Added B14 description to the relax_disp.select_model user function front end. Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales.
Added model B14 to be found as target function. Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales.
Added empty b14.py to relax library lib/dispersion/b14.py. Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales.
Extended docstring in b14.py file. Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales.
Implemented start system test for model B14. Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales. System test is Relax_disp.test_baldwin_synthetic.
Added Baldwin model B14 test data. Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales.
Removed MODEL_B14 to be tested in normal setup. Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales. This is to allow the system test to pass.
Removed the standard transparent "on" setting in grace images script file. This was rather an annoyance than helpful.
Made a generic script to generate R_2eff data for a CPMG model based on spin parameters, and fit the data. Still needs to implement some noise method. 1) The idea is to generate R_2eff data with a numerical model with some extreme parameters. 2) Then add noise to the R_2eff data. 3) Then fit with a analytical model. Evaluate the performance on the analytical model. This follows the idea of the paper: http://dx.doi.org/10.1016/j.jmr.2014.02.023 "An exact solution for R2,eff in CPMG experiments in the case of two site chemical exchange" Andrew J. Baldwin, Journal of Magnetic Resonance, 2014. The script can be extended to also include global fitting, to test this out. The script is also ideal, when trying to implement a new model, since test-data is ready at hand.
Docstring update for the test suite runner class - the verification tests are now listed.
Added the software verification tests to the relax GUI. The verification tests can now be selected via the "Tools->Test suite->Verification tests" menu entry. Running the full test suite via the menus also now included the verification tests.
Reordered the B14 model according to release year. Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Adding_the_model_to_the_list.
Redid ordering of model B14 according to release year. Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Adding_the_model_to_the_list.
Reordered the model B14 according to release year. Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Adding_the_model_to_the_list.
Reordered model B14 in target functions. Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Adding_the_model_to_the_list.
Python API documentation corrections for the model B14. Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Adding_the_model_to_the_list.
Replaced copyright notice for the Baldwin.py script. Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Adding_the_model_to_the_list.
Changed the compression back 9, when creating grace PNG files. It doesn't change the quality, just the time to create the file and the size of the file. PNG is lossless, so compression levels 1 to 9 are all pixel-perfect.
Added a check for the existence of data pipes to the return_api() specific analysis function.
Added a README file to the sample_scripts directory to help users understand what these scripts are for. It also explains how these scripts should be used.
Implemented synthetic CPMG system test. Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Adding_the_model_to_the_list.
Small changes to synthetic script data generator. Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Adding_the_model_to_the_list.
Made synthetic CPMG script accept R_2eff noise values as input.
Added array with zero R_2eff error to system test Relax_disp.test_cpmg_synthetic.
Added a system test, which proves that small Δω values of 1, makes the minimisation goes wrong. This is for synthetic data with R_2eff values of +/- 0.05, which is to be expected for real data.
Added a row to the dispersion software comparison table for TROSY-type data. This follows from http://thread.gmane.org/gmane.science.nmr.relax.devel/5414/focus=5501.
Added a row to the dispersion software comparison table for the support of scalar coupling effects. This follows from http://thread.gmane.org/gmane.science.nmr.relax.devel/5414/focus=5501.
Added model B14 to the list of MODEL_LIST_NUMERIC_CPMG. Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax. Model B14, uses the number of ncyc/CPMG blocks in its analytical equation. To pass this information correct and calculate the ncyc power, it should be in this list.
Letting the error be 0.1 in the system test for B14. Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax. This is just cosmetics, to make the dispersion graph look more beautiful.
Implemented model B14 in the relax library. Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales. This follows the tutorial for adding relaxation dispersion models at: Tutorial_for_adding_relaxation_dispersion_models_to_relax#The_relax_library. The code is raw implemented, with no optimisation. This is merely to test, that the spin parameters that created R_2eff data, can be found again after grid search and minimisation.
Correctly implemented the target function for model B14. Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#The_target_function.
Implemented system test "relax -s Relax_disp.test_baldwin_synthetic -d" for model B14. Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Debugging. This proves that the model is correctly implemented, and return same data which the Baldwin script created.
Renamed the relax_disp.cpmg_frq user function to relax_disp.cpmg_setup and added some new options. This follows from the thread http://thread.gmane.org/gmane.science.nmr.relax.devel/5511/focus=5520. The ncyc_even option has been added so the user can specify if the pulse sequence requires an even number of CPMG blocks. This is for use in the interpolated dispersion curves, but could have other uses in the future.
Removed model B14 to the list of MODEL_LIST_NUMERIC_CPMG. Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax. This was not essential anyway.
Changed the default value of p_A, the population for state A, to 0.95. When doing a grid search in the auto-analysis, one can set "None". This will then use default values specified for parameters, instead of a grid search. p_A is best to start at 0.95, than 0.5.
Extended system test Relax_disp.test_baldwin_synthetic to also include a N15 synthetic dataset. Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Debugging.
Added the synthetic N15 data for system test Relax_disp.test_baldwin_synthetic. Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Debugging.
Modified system_tests/scripts/relax_disp/cpmg_synthetic.py and the corresponding system tests. Relax_disp.test_cpmg_synthetic_cr72. Relax_disp.test_cpmg_synthetic_cr72_full_noise_cluster. Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Debugging.
Attempt to implement function map_bounds in API for relax_disp. Bug #22012: dx.map not implemented for pipe type relax_disp.
Expanded the CR72 full dispersion model description in the manual to explain its origin. This was discussed at http://thread.gmane.org/gmane.science.nmr.relax.devel/5410. The equations used the Davis et al., 1994 simplified form, and this is now explained.
Changed float powers of 2.0 to integer powers of 2, to speed up the calculations. Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales. This change did not do a large change in speed, but is more proper. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Debugging.
Changed all instances of "r2e" with "r20b", to be consistent with relax nomenclature. Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Debugging.
Changed all instances of R2g with r20a. This is to be consistent with the relax nomenclature. Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Debugging.
Implemented g3 and g4 as square root functions instead of atan2. atan2 is always returning values between -π and π. https://docs.python.org/2/library/math.html. Next step is to convert g1>-g1, which will truly follow the CR72 Nomenclature. For this, the atan2 function is a blocker. Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Debugging.
Had to lower the precision of system test Relax_disp.test_baldwin_synthetic. This was after changing g3, and g4 from atan2 functions, to square root functions. The model is still very precise though. Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Debugging.
Altered the sign of g1, to follow CR72 Nomenclature. Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Debugging.
Had to lower the precision of system test Relax_disp.test_baldwin_synthetic after sign change of g1. The model is still precise, finding the parameters which generated the data. Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Debugging.
Made g2 use the CR72 parameter convention. No change detected, since the change will be erased by going to order². Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Debugging.
Made sign change of δ_R₂, to use parameter convention of CR72. Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Debugging.
Implemented the α minus shorting from CR72. Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Debugging.
Pretty the code, making space between all multiplications "*". Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Debugging.
Pretty up the code, making space between "=". Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Debugging.
Pretty up the code, making space between all "-". Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Debugging.
Pretty up the code, making space between all "+". Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Debugging.
More code clean up. Make it look pretty. Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Debugging.
Pretty up code, by moving comments up on line. Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Debugging.
Pretty up code. Remove trailing spaces. Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Debugging.
Replaced expression with -alpha_. Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Debugging.
Replaced numpy.XX functions, with just the function. Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Debugging.
Replaced "power" with ncyc and made use of numpy power. Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Debugging.
Pretty up code, removing multiple "(" and ")". Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Debugging.
Replaced Trel with relax_time, to use relax parameter conventions. Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Debugging.
Replaced pb and pa with relax parameter p_A. Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Debugging.
Replaced keg with relax parameter normal use of k_BA. Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Debugging.
Replaced kge with k_AB, which is relax convention. Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Debugging.
Removed where k_AB was subtracted with k_AB. Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Debugging.
Speedup of code, replacing repetitive calculations of Δω². Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Debugging.
Speedup, by removing repetitive calculations of g3². Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Debugging.
Speedup, by removing repetitive calculations of g4². Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Debugging.
Removed the specific API method aliasing in the pipe_control.opendx module. The API object is now instead aliased as self.api.
Docsting fixes for some model_statistics() API methods, including the base class method.
Rewrite of the rotor2 CaM test data optimisation script. This now handles the new rotor frame order model parameterisation. Two functions have been added for converting between the old and new parameters - alpha_angle() to calculate the new α parameter and shift_pivot() for shifting the pivot to the closest point to the CoM on the rotor axis.
Changed how the rotor axis is calculated in the func_rotor() frame order target function. A new set of notations is now being used to try to solve a nasty α angle parameterisation bug.
Updated the rotor2 CaM frame order test data optimisation script for the changed notation. A new set of notations is now being used to try to solve a nasty α angle parameterisation bug.
Fixed the average position Euler angles for the rotor2 CaM frame order test data optimisation script. The angles needed to be reversed.
Removed an duplicated χ² printout in the rotor2 CaM frame order test data optimisation script.
Speedup - made B14 use the pre-calculated inverse time, instead of calculating the inverse time inside the function. Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Debugging.
Speedup - moved the repetitive calculations of p_B, k_BA and k_AB out of the library function. Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Debugging.
Speedup - moved the calculation of δ_R₂ and alpha_m out of library function. Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Debugging.
Pretty-up code. Re-ordered logic of R₂⁰ parameters, and exchange parameters in function call. Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Debugging.
Moved Carver and Richards (1972) ζ and Ψ notation outside library function. Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales. Not sure, if this speeds the calculation up. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Debugging.
Speedup - made variable for the repetitive calculations of ζ², and Ψ². Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Debugging.
Speedup - made "1" and "2" integers to float, to prevent Python conversion. Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Debugging.
Speedup - repetitive calculations of 2.0 * tcp. Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Debugging.
Speedup - moved g_factor: g = 1/sqrt(2) outside library function to be calculated once. Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Debugging.
Speedup - repetitive calculations of sqrt_zeta2_Psi2 = sqrt(zeta2 + Psi2). Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Debugging.
Speedup - converted expressions of complex(x, y) to (x + y*1j). Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Debugging.
Split the func_B14 into full, with a calc function. This is to prepare for the splitting up of B14, into a full: R_2A⁰ != R_2B⁰, and "normal" which is R_2A⁰ = R_2B⁰. Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Debugging.
Documentation fix for CR72 calc function.
Renamed system test Relax_disp.test_baldwin_synthetic to Relax_disp.test_baldwin_synthetic_full. And changed model from B14 to B14 full. This is to help find where modifications now have to be changed. Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Debugging.
Added B14_FULL to the lists of the specific_analyses.relax_disp.variables module. The model name is stored in a special variable which will be used throughout relax. Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Adding_the_model_to_the_list.
Added B14_FULL to the relax_disp.select_model user function front end. Added the model, its description, the equations for the analytic models, and all references to the relax_disp.select_model user function front end. Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax##The_relax_disp.select_model_user_function_front_end.
Added B14_FULL to the target function. The system test Relax_disp.test_baldwin_synthetic_full is now back and running. Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#The_target_function.
Implemented system test Relax_disp.test_baldwin_synthetic for the model B14, whereby the simplification R_2A⁰ = R_2B⁰ is assumed. Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Debugging.
Added target function for the Baldwin (2014) 2-site exact solution model for all time scales, whereby the simplification R_2A⁰ = R_2B⁰ is assumed. Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#The_target_function.
Finished system test Relax_disp.test_baldwin_synthetic. This proves that model B14 whereby the simplification R_2A⁰ = R_2B⁰ is assumed is successfully implemented. Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Debugging.
Added the synthetic data for B14 model whereby the simplification R_2A⁰ = R_2B⁰ is assumed. This is used in system test Relax_disp.test_baldwin_synthetic. Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Debugging.
Added B14 and B14_FULL to the relax GUI. Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#The_GUI
Added the latex bibliography reference for the model B14. This is the reference for Baldwin (2014) B14 model - 2-site exact solution model for all time scales. Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#The_relax_manual.
Added model B14 description in the manual. Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#The_relax_manual.
Updated the references in the b14.py library file, to point to the wiki, and the future API and html documentation. The link to API and html documentation is to be updated for the future compilation of these. Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#The_relax_manual.
Reinserted the library function of b14.py the calculation of: δ_R₂ = R_2A⁰ - R_2B⁰; alpha_m = δ_R₂ + k_AB - k_BA; ζ = 2 * Δω * alpha_m; and Ψ = alpha_m² + 4 * k_BA * k_AB - Δω². And put the g_fact = 1/sqrt(2), inside the library function. It made no sense to put these calculations outside the library, since there would be no skipping of a loop. It actually makes much better sense to keep these calculation in the library function, to preserve the possibility to import this module in other software. Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Debugging.
Removed the pre-calculation of "zeta2 = zeta**2" "Psi2 = Psi**2" since it did not speed-up things. This power 2 of ζ and Ψ is only done once. Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Debugging.
Used LaTeX subequations instead, and using R_2eff parameter is defined in the relax.tex. Using the defined \Rtwoeff, \RtwozeroA, \RtwozeroB, \kAB, \kBA, \kex. Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#The_relax_manual.
Fixes for all URLs in the HTML version of the relax manual. This fix will appear later at http://www.nmr-relax.com/manual/index.html once the next version of relax is released. The trick was to translate the \url{} LaTeX commands which are not recognised by latex2html into \htmladdnormallink{#1}{#1} commands using a htmlonly environment in the headers.
The \bibitem command is no longer ignored when building the HTML version of the relax manual. This will allow the bibliography at http://www.nmr-relax.com/manual/Bibliography.html to be formatted in a reasonable way. And citations will have proper links to the entries in this file rather than the current behaviour of linking to itself, hence not going anywhere.
Apostrophe fix in the LaTeX bibliography file. This will fix my name at http://www.nmr-relax.com/manual/Bibliography.html so that it is not displayed as dâ€™Auvergne.
Better latex2html support for the relax manual. The hyperlink command \href{}{} and inline bibliographic reference command \bibentry{} are now supported in the HTML version of the relax manual. These are translated into \htmladdnormallink{#2}{#1} and \citet{#1} command respectively, both of which are supported by latex2html. This will significantly improve the documentation at http://www.nmr-relax.com/manual/index.html.
Made better notation of equation. Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#The_relax_manual.
Changed manual, to the recipe at Appendix 1. This was changed after the wish of the author. Discussed in: http://thread.gmane.org/gmane.science.nmr.relax.devel/5632. Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#The_relax_manual.
Changed that taucpmg = 1 / 4*nucpmg and not taucpmg = 1 / nucpmg. Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#The_relax_manual.
Added model B14 to the list of dispersion models. Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#The_relax_manual.
Relax manual fix for model TSMFK01. Added that the model is slow exchange.
Fix for equation alignment for model B14. Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#The_relax_manual.
Elimination of minus in library function b14.py. Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Debugging.
Replaced f0 with F0, to follow paper and relax manual. Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Debugging.
Replaced "ex0b" with "v1c" to follow paper and manual. Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Debugging.
Replaced "ex0c" with "v1s" to follow manual and paper. Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Debugging.
Replaced f2 with F2, to follow manual and paper. Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Debugging.
Sqrt fix in manual for model B14. Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Debugging.
Fix for ordering in calculation, to make it look prettier. Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Debugging.
Replaced "v2pPdN" with v5, to follow paper and manual. Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Debugging.
Replaved "oGt2" with "v4" to follow manual and paper. Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Debugging.
Took inv_tcpmg outside parenthesis to follow manual. Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Debugging.
Sign fix in manual. The 1/taucpmg was taken wrong outside parenthesis. Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Debugging.
Replaced "t2" with "F1b" to follow paper. Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Debugging.
Replaced "t1pt2" with "F1a_plus_b" for better reading. Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Debugging.
Reorder of lines to follow appendix 1 in paper. Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Debugging.
Rewrote lines to follow appendix 1 in paper. Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Debugging.
Made expression according to appendix 1 in manual. Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#The_relax_manual.
Replaced T_{\textrm{rel} with \taucpmg. Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#The_relax_manual.
Very small speed-up. Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Debugging.
Speedup by removing integer to float conversion part.
Better latex2html support for the relax manual, specifically the dispersion software comparison table. The \yes and \no commands are now better processed as HTML, and the rotating package 'rotate' environment is replaced by nothing. This will improve the dispersion software comparison table at http://www.nmr-relax.com/manual/Comparison_dispersion_analysis_software.html.
Fix for catastrophic parameter index error for model B14. The model B14 would get the same parameter index as B14 full, and would hence optimise wrong parameters. Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Debugging.
Fix for model B14 making ugly graphs. The power of ncyc has to be an integer. Bug #22018: Model B14 creates ugly graphs ! Sig saw all over the place.
Fix for model B14 full making ugly graphs. The power of ncyc has to be an integer. Bug #22018: Model B14 creates ugly graphs ! Sig saw all over the place.
Fixes for the HTML version of the relax manual. The renewal of the \theequation command in the model-free and relaxation dispersion chapters was causing all equation numbers in latex2html to be broken. By placing these in a latexonly environment, the problem is avoided in the HTML version at www.nmr-relax.com/manual/.
Changed script for synthetic CPMG data. This is to test the fitting of CR72 and B14, when creating R_2eff data with numerical model: MODEL_NS_CPMG_2SITE_EXPANDED. This script is ideal for testing cases. One can readily define experiments settings: sfrq_X, time_T2_X, ncycs_X for simulating one or more spectrometer experiments. Spins can readily be set up, to have different dynamics, like: R₂, R_2A⁰, R_2B⁰, k_ex, p_A and Δω. The script can test clustering, and can convert to Sherekhan and make a hyper-dimensinal dx map to test χ² hypersurface on parameter settings. It is also ideal for strees-testing relax, to see if its minimisation algorithm performs well. Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Debugging.
Small improvement for generic CPMG data script file. Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Debugging.
Added functionality of the visualising the spin dynamics point which generated the data. This is to the script, which can visualize the synthetic CPMG data. Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Debugging.
Fix for script for the visualising the spin dynamics point which generated the data. This is to the script, which can visualize the synthetic CPMG data. Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Debugging.
Fix for the file name writing of the point file. Bug #22023: relax dx.map produce .net files which makes error.
Made system test Relax_disp.test_cpmg_synthetic_dx_map_points to start testing. Modified also sample CPMG script to allow for this. Task #7791, the dx.map should accept a list of list with values for points.
Modified user function dx.map to accept list of lists with values. Task #7791, the dx.map should accept a list of list with values for points.
Added is_list_val_or_list_of_list_val to lib/arg_check.py. This function is not yet done. Task #7791, the dx.map should accept a list of list with values for points.
Added list_of_lists to user_functions/objects.py. Task #7791, the dx.map should accept a list of list with values for points.
Added list_of_lists to uf_objects. Task #7791, the dx.map should accept a list of list with values for points.
Made multiple writing of point files. Task #7791, the dx.map should accept a list of list with values for points.
Added B14 to the dispersion software comparison table in the manual (docs/latex/dispersion_software.tex). Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#The_relax_manual.
Added B14 to the dispersion auto-analysis. The B14 models will not create output files until this is done. Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#The_GUI
Completely removed the list_of_lists argument. Task #7791, the dx.map should accept a list of list with values for points.
Modified the description of making x,y,z points in the χ² space for the user function dx.map. Task #7791, the dx.map should accept a list of list with values for points.
Made solutions for math domain error. Prevented to take log of negative values, and division by zero. This though slows the implementation down. System test Relax_disp.test_baldwin_synthetic_full went from 6.x seconds to 8-9.x seconds. Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Debugging.
Changed an 'align' environment to 'equation' as there was only one equation.
Removed invisible equations from the B14 dispersion model section of the relax manual. The trailing "\\" were causing equation numbers to be produced on empty lines after the block of equations.
The f00 equation in the B14 dispersion model section of the manual is a single equation. The 'subequations' and 'align' environments are therefore superfluous.
Modified dx.map to accept more than one point. Task #7791, the dx.map should accept a list of list with values for points.
Added system test for the production of dx map. Relax_disp.test_cpmg_synthetic_dx_map_points. Task #7791, the dx.map should accept a list of list with values for points.
Added proper punctuation to the B14 dispersion model equations in the manual. Equations should be readable as English sentences and they follow standard punctuation rules. All of the equations in the B14 model section of the dispersion chapter have been updated to follow this.
Fixes for quotation marks in the B14 dispersion model section of the manual. LaTeX requires `' for single quotes rather than .
Standardised the CR72 R_2eff factor in the B14 dispersion model section of the manual. This is now defined in the preamble of the LaTeX manuscript.
Converted all complex numbers 'i' in the B14 dispersion model section of the manual to \imath.
Removed some unnecessary {} brackets from the user manual. This is for the B14 model section of the dispersion chapter.
The ncyc variable is now defined in the LaTeX preamble. This is for the B14 model section of the dispersion chapter.
Fixes for some of the maths in the B14 model section of the dispersion chapter.
Fix for the arccosh operator in the B14 section of the manual. This is for the B14 model section of the dispersion chapter.
Switched to using the LaTeX math symbol for real numbers \Re. This is for the B14 model section of the dispersion chapter.
The Ncyc definition in the manual now uses a capital N.
The \arccosh LaTeX maths operator is now defined in the preamble of the manual. This is used by the B14 model section of the dispersion chapter.
Improved brackets for the B14 model section of the dispersion chapter. The \left( and \right) command are used to produce brackets that scale to the size of the maths within these brackets. One set of unneeded brackets were also removed.
Grammar fixes for the B14 model section of the dispersion chapter.
Added some text explaining why the B14 equations do not look like those of the paper. This is for the B14 model section of the dispersion chapter.
Small edits to the text of the B14 dispersion model section of the manual.
Replaced 'get' and 'got' with alternatives, as this verb is not to be used in formal English. This is for the B14 model section of the dispersion chapter of the manual.
Clean ups of the Carver and Richards descriptions. This is for the B14 model section of the dispersion chapter of the manual.
More basic editing of the text of the B14 dispersion model section of the manual.
The T_relax symbol is now defined in the preamble of the manual. This is to standardise its usage in the dispersion chapter.
Major fix for the R_2eff equations for the B14 dispersion model in the manual. Here τ_CPMG, the time for one CPMG block, was mixed up with T_relax, the total time of all CPMG blocks.
Switched some 'v' symbols to '\nu' in the B14 dispersion model section of the manual.
Standardised the spacing in the equations for the B14 dispersion model in the manual.
Clean ups for the end of the B14 dispersion model section of the manual. Here a number of 'v' were changed to \nu and the standard \kAB, \pA, and \pB are now used.
Some more τ_CPMG verses T_relax fixes for the B14 dispersion model equations in the manual.
Added some symmetry to the T equation in the B14 dispersion model section of the manual.
Latex2html fixes for the HTML version of the relax manual. This is for the documentation at http://www.nmr-relax.com/manual/index.html. Latex2html has problems determining if the contents of environments should added to the sub or superscript. For example $1^\textrm{st}$ is not recognised and must be changed to $1^{\textrm{st}}$ for latex2html to function correctly. Therefore these problems have been fixed throughout the manual. The number of errors printed out by latex2html is now significantly less.
Shifted the model-free model equations for the HTML manual to the subequations environment. This is for the relax manual at http://www.nmr-relax.com/manual/index.html This is to preserve the equation numbering so that the HTML and PDF equation numbers match as closely as possible.
Fixes for the equation number in the HTML version of the manual. This is for the relax manual at http://www.nmr-relax.com/manual/index.html.
Made collecting of min, max and median value of χ², when creating the χ² map. Task #7792, make the dx.map write suggest chi surface values.
Made the parsing of the min, max and median χ² value to be used to define the χ² hypersurfaces when writing the dx .net program. Task #7792, make the dx.map write suggest chi surface values.
Updated the latex2html HTML version to 4.1. This is for the relax manual at http://www.nmr-relax.com/manual/index.html.
Removed the "remap" keyword in the dx.map function, since this is not in use. Task #7792, make the dx.map write suggest chi surface values.
Removed the keywords for "remap" in backend function, since this was not used. Task #7792, make the dx.map write suggest chi surface values.
Added the keyword "chi_surface" to the front-end dx.map function. To set the χ² surface level for the innermost, inner, middle and outer isosurface. Task #7792, make the dx.map write suggest chi surface values.
Added the chi_surface=None to the backend function. When None, it will try to find reasonable χ² values. These will define surface levels for the innermost, inner, middle and outer isosurface. Task #7792, make the dx.map write suggest chi surface values.
Now saves all χ² values, to better find reasonable chi level for the innermost, inner, middle and outer isosurface. Task #7792, make the dx.map write suggest chi surface values.
Made the standard values of χ² surface be 10, 20, 50 and 90 percentile of all χ² values. Task #7792, make the dx.map write suggest chi surface values.
Increased the precision of many of the Frame_order.test_rigid_data_to_*_model system tests. This is to fix a test which was failing due to the recent re-parameterisation of the rotor frame order model to eliminate one parameter. The precision of the numeric Sobol' sequence integration has been increased by shifting the fixed parameter values even closer to zero. As a consequence, the chi-squared value of five of these tests is now lower.
Fix for system test Relax_dips.test_cpmg_synthetic_dx_map_points. Removing keyword "remap", since this is not in use anymore. Task #7792, make the dx.map write suggest chi surface values.
Changed the import of percentile from lib.mathematics to lib.numpy_future. Task #7792, make the dx.map write suggest chi surface values.
Changed the percentage which is different in percentile from numpy_future. Task #7792, make the dx.map write suggest chi surface values.
Added lib/numpy_future.py. This module is for implementing numpy function code from higher versions of numpy. The relax dependencies listed at the download page of relax: http://www.nmr-relax.com/download.html#Source_code_release currently only requires numpy >= 1.0.4. Task #7792, make the dx.map write suggest chi surface values.
Added "numpy_future" to the __init__.py file in lib directory. Task #7792, make the dx.map write suggest chi surface values.
Moved numpy_future from lib to extern. Extern is special package for external software or code that is bundled with relax. Task #7792, make the dx.map write suggest chi surface values.
Updated synthetic CPMG data script. This is to analyse complex dispersion data. Related to bug #22021 model B14 shows bad fitting to data. Bug #22024 minimisation space for CR72 is catastrophic. The χ² surface over Δω and p_A is bounded.
Added 4 unit tests for the lib.geometry.lines.closest_point_ax() function. This relax library function was previously not being checked in the test suite.
Modified the rotor2 CaM frame order test data optimisation script to optimise the pivot. Print statements has been added for comparing the optimised to the original pivot. The rotation axis is now also only created once, as it is now used in three places in the script, hence the two functions for converting parameters to the new parameterisation have been updated.
Modified the rotor2 CaM frame order test data optimisation script to compare the rotor axes. The optimised rotor axis is recreated with the lib.frame_order.rotor_axis.create_rotor_axis_alpha() function, and then the original and optimised axes are compared. The state.save user function has been shifted forwards in the script to avoid a later RelaxError. The log file, average position PDB file, and state file from running the script have been added to the repository or updated.
Removed the domain rotation code from the pymol.cone_pdb user function backend. This should only display the cone PDB object. The domain rotation is now performed by the far more powerful frame_order.pdb_model user function.
Created the Status_object.test_install_path system verification test. This is to catch bug #22037, the failure to load graphics in the GUI due to the relax installation path not being set up correctly.
Started to create a chapter for the N-state model or ensemble analysis in the manual. This simply consists of a few introductory sections and the phathalic acid graphic.
Spacing improvements in the stereochem_analysis.py N-state mode sample script.
Docstring improvements for the stereochem_analysis.py N-state model sample script. The paragraphs are now all on one line and 'Q-factor' has been changed to 'Q factor'.
Replaced 'Q-factor' with 'Q factor' throughout the relax codebase. This change to the correct notation covers code, comments, and docstrings.
Added a new section for the stereochemistry analysis to the N-state model chapter of the manual. This is just an initial introduction and an inclusion of the sample script.
Editing of the auto_analyses.stereochem_analysis module docstring. The line wrapping to 100 characters has been removed.
Exampled the stereochemistry analysis section of the N-state model chapter of the manual.
Advances to the Grace 2D plotting abilities in the lib.software.grace relax library module. The write_xy_header() function now accepts the new 'world', 'tick_major_spacing', and 'tick_minor_count' arguments. These allow the world view to be preset, and allow the ticks on the X and Y-axes to be programatically changed. The write_xy_data() has also been modified so that the autoscaling can be turned off, as this Grace command will overwrite the world view and tick setup.
Improvements for the 2D Grace plots created by the rdc.corr_plot user function. The autoscaling is now turned off, as the data set representing the diagonal (with points [-100, -100] and [100, 100]) causes the world view to be set to be between -100 to 100 or -200 to 200. The world view is set to be between -50 and 50 Hz, so that all RDCs should be visible. The ticks in the plot have also been set so that the minor ticks are at every Hz increment.
The units are now included in the Grace axis labels created by the rdc.corr_plot user function.
Added the 'title' and 'subtitle' arguments to the rdc.corr_plot user function. This allows the defaults to be overridden with user supplied titles and subtitles.
The rdc.corr_plot and pcs.corr_plot user function now use the Grace icon in the GUI.
Created the new pymol.frame_order user function. This user function pairs with the frame_order.pdb_model user function, taking the three PDB files created and displaying them nicely. Neither user function is complete, however the rotor representation of certain frame order models is handled correctly.
Created a script for finding all dead http://www.nmr-relax.com links in files of a directory tree.
Created the Structure.test_bug_22041_atom_numbering system test to catch bug #22041. The problem is that the structure.write_pdb user function does not create the correct atom serial numbers.
Modified the frame_order.pdb_model user function so that the three PDB files are optional. This allows only certain components of the frame order theory to be represented in PDB format.
Improvements for the rotor PDB representation shown by the pymol.frame_order user function. The stick radius width change is now only for the rotor PDB object, and not everything in PyMOL.
Modified the 2nd rotor model of CaM frame order optimisation script. The frame_order.pdb_model user function is now used to create a PDB representation of the rotor motions for the real, expected parameters and for the optimisation results when the pivot point is fixed. In addition, the pymol.cone_pdb user function has been replaced by the pymol.frame_order user function. All new files have been added to the repository.
Added a relax script for creating a PDB representation of the original pivot point. This is for the 2nd rotor model of CaM frame order in the test suite. The resultant PDB file has been added to the repository.
Modified the pivot point PDB representation script to include the shifted pivot. This is for the 2nd rotor model of CaM frame order in the test suite.
Added the 'centre_type' argument to the structure.superimpose user function. This allows the default 'centroid' superimposition to be replaced by a centre of mass (CoM) superimposition instead. As the CoM and centroid position do not match, the translation vector and Euler rotation angles will be different.
Exposed the backend verbosity flag of the structure.read_* user functions. This allows the user to silence these user functions, which can be very useful when loading many 3D structures in the scripting UI mode. This change is for the structure.read_gaussian, structure.read_pdb, and structure.read_xyz user functions.
Expanded the structure.delete user function to add the 'verbosity' and 'spin_info' arguments. The verbosity argument, when set to zero, allows all output to be suppressed. The spin_info flag allows the deletion of spin and interatomic data to now be turned off, so that only 3D data is deleted.
The new structure.delete 'verbosity' argument is now propagated into the structural object. This allows the printouts to now be completely suppressed.
The structure.read_* user function 'verbosity' argument is now passed into the structural object. This allows another printout to be silenced.
The structure.read_* user function 'verbosity' argument is now passed into lib.io.open_read_file(). This allows all printouts from these three user functions to be suppressed.
Converted the Mf.test_opendx_s2_te_rex system test into a GUI test. This is to demonstrate bug #22035, the dx.map user function being broken in the GUI.
Python 3 fixes for the extern.numpy_future module. These changes are necessary to allow relax to even run.
Python 3 fixes for all of the relax code base. The lib.compat and multi.processor module changes were fatal, not useful for Python 3, and hence reverted.
Python >= 3.2 fix for the Relax_disp.test_sod1wt_t25_to_sherekhan_input system test. The B0 field value of the ShereKhan input files created by the relax_disp.sherekhan_input user function was formatted as "%s". However in Python >= 3.2, floats are now converted to have 14 decimal places whereas previous Python versions only had 10 places. The user function backend now forces only 10 decimal places to be written to the input files.

Bugfixes

Fix for bug #21814, the PDB reading failure when the PDB records are not padded to 80 spaces. The fix is simple, all PDB records are pre-validated. This includes removing all newline characters and padding each PDB record to 80 spaces when needed. This will however add an overhead cost -- the internal PDB reader will now be slower. However corrupted PDB files, produced by MODELLER for example, not padded to 80 spaces will now be better supported.
Bug fix for all of the R_1ρ relaxation dispersion models. The atan2() function is now being used rather than atan() for determining the rotating frame tilt angle. This is to allow the angle to be in the correct quadrant - i.e. to have a sign or direction.
Huge speed up of the interatom.define user function. This is to fix bug #21862, the freezing up of relax when using the dipolar relaxation button in the model-free auto-analysis in the GUI. This involves a number of changes. The algorithm for the backend of the interatom.define user function has been broken into two separate parts. The first part is new and uses the internal structural object atom_loop() twice for each spin ID string. This then calls the new are_bonded_index() structural object method which uses atom indices to find if two atoms are bonded, as the atom indices are returned from the atom_loop(). The are_bonded_index() is orders of magnitude faster than are_bonded() as selection objects are not used and the bonded data structure can be directly accessed. The are_bonded() method has also been slightly speed up by improving its logic. The second part is to perform the original algorithm of two nested spin loops over each spin ID and using the are_bonded() structural method. This second part only happens if the first part finds nothing. The structural object atom_loop() method has been modified to be able to return the molecule index. These indices are needed for the new are_bonded_index() method. When running relax with the profile flag turned on, a simple script which loads the 'Ubiquitin2.bz2' saved state and then the "interatom.define(spin_id1='@N', spin_id2='@H', direct_bond=True)" user function decreases from a total time of 143 to 3.8 seconds. However there are no speed changes detectable in the relax test suite - on one computer the system, unit and GUI tests only only vary by a fraction of a second.
Fix for the NOE analysis for the peak intensity parameters. This relates to bug #21863, the grace.write user function not being able to write ref/sat plots as described in sample script noe.py. The 'ref' and 'sat' parameters have been replaced by the 'intensities' dictionary data structure a long, long time ago. Therefore they have been eliminated and replaced by the 'intensities' definition.
Fixes for the definitions of the N-state model analysis parameters. This analysis does not use the CSA value, and the paramagnetic centre is a list, not a float.
Fixes for the definitions of the 'theta' and 'w_eff' relaxation dispersion parameters. These should not be manually changed by the user and they are not optimised parameter. Therefore they have been shifted from the set 'params' to the set 'all', to avoid listing them in the parameter tables (for example in the value.set user function).
Fixes for the frame_order.pivot user function - the model parameters were not being updated. The update_model() function is now called to make sure that the pivot point is either added or removed from the list of model parameters.
Fix for bug #21924, the failure to output 2D Grace plots for the R₂⁰, R_2A⁰, R_2B⁰, and R_1ρ⁰ relaxation dispersion parameters. A simple test for missing data fixed the problem.
Fix for the Relax_disp.test_korzhnev_2005_15n_sq_data system test for certain MS Windows systems. This was reported as sr #3142. The problem was simply the lower precision of this system.
Fix for the cpmg_analysis.py relaxation dispersion sample script. This was reported as sr #3142. The problem was that one of the paths was in the Linux/Unix format and hence if the path is not changed by the user, then the script will not work for them if they are using MS Windows or Mac OS X.
More path fixes for the sample scripts to allow them to run on MS Windows and Mac OS X. This is for the relaxation dispersion R1rho_analysis.py script and the N-state model conformation_analysis_rdc+pcs.py script. These scripts should be modified by the user for their own data, so they should not encounter this problem when using the scripts normally.
Python 3 fixes throughout the codebase.
Python 3 fix for the Library.test_library_independence software verification test.
Python 3 fix for the Relax_disp.test_kteilum_mhsmith_eschulz_lcchristensen_gsolomentsev_moliveberg_makke_sod1wt_t25_to_cr72 system test. The xrange builtin function does not exist in Python 3.
Python 3 fix for the Relax_disp.setup_sod1wt_t25 system test. The xrange builtin function does not exist in Python 3.
Updated the Relax_disp.test_hansen_cpmg_data_missing_auto_analysis system test for the recent changes. This is for fixing bug #21960. The chi-square values are different due to the fix for bug #21954, the peak intensity error analysis bug, and the CR72 model results are different due to the fix for bug #21953, the change of the k_ex values used in the grid search.
Fix for the relax_disp.select_model user function for when the C modules are not compiled. This was checking for the presence of the compiled C modules whenever the R2eff model was specified. However this behaviour is incorrect. It should only check for the C modules if exponential curves are to be fit.
Fix for bug. The variances used to calculated std, should only be taken from those which are defined in the subset. Regarding bug #21954, order of spectrum.error_analysis is important.
Fix for system test Relax_disp.test_hansen_cpmgfit_input. Bug #21989, relax_disp.cpmgfit_input does not work for model CR72. The looping was performed over the file lines instead of the defined fixed lines. The output files is truncated, and does not contain the wished data.
Fix for "offset" and "point" swapped in looping. Bug #21989, relax_disp.cpmgfit_input does not work for model CR72.
Fix for bug #21990, the --log and --tee options not functioning with the test suite.
Fix for bug #21970. The Mac OS X dmg file required one of the test_suite/shared_data directories included in the 'include' list to properly bundle all relax modules inside the Mac App framework. This was achieved by creating a whitelist structure and adding the directory to that.
Fix for bug #21984, the numpy.float16 error. The numpy.float16 type is not defined for all numpy versions. Therefore the lib.check_types.float16 type is used instead as this defaults to numpy.float32 when numpy.float16 is missing.
Fix for the relax_disp.parameter_copy function. The median of the values was not performed properly, since 0.0 was already in the starting list of values.
Fix for the relax_disp.parameter_copy user function description. The parameters are not averaged but instead the median value from all spins is taken.
Fix for bug #22001, the execution of script changing the current working directory. The changing of the current working directory (CWD) was added to allow for nested scripting. However this is no longer needed as the script import mechanism has changed from the exec() function call to the runpy Python module.
Fix for bug #22002, the failure of the Library.test_library_independence software verification test. The fix was simply to use the relax installation path in the status singleton object to make sure that the relax 'lib' directory can be found independently of what the current working directory is.
Fix for path to sample data in sample script: sample_scripts/relax_disp/cpmg_analysis.py.
Fix for path to sample data in sample script: sample_scripts/relax_disp/R1rho_analysis.py.
Fix for bug #22004, the conformation_analysis_rdc+pcs.py N-state model sample script not working. The problem was that the return_api() function call needed to be after the creation of the data pipe.
Fix for the local_min_search.py N-state model sample script. The return_api() function call was preformed too early. Instead of placing it after the data pipe creation, the specific analysis type is now directly specified.
Fix for type in the eta scale of CR72 model. The calculation in relax was correct, but the scale of eta has been wrong in the documentation. This was discussed in: http://thread.gmane.org/gmane.science.nmr.relax.devel/5506.
Bug fix for taking the median if there is more than 0 values in the list. Bug #22010: relax_disp.parameter_copy return a list of p_A, if copying only for one spin.
Fix for the dispersion model_statistics() specific API method. The spin ID argument should override the model_info argument. The method now correctly implements this.
Fixed the rotor axis direction in the lib.frame_order.rotor_axis module. The normalisation code has also been simplified.
Fix for tabular space and forgotten "\n" when writing dx.maps config files. Bug #22023: relax dx.map produce .net files which makes error.
Added another sentence telling the user that multiple field relaxation data is essential. This is for the model-free dauvergne_protocol auto-analysis[d'Auvergne and Gooley, 2007][d'Auvergne and Gooley, 2008b] section of the relax manual and relates to bug #21799.
Another sentence about multiple field relaxation data added to the manual. This is for the model-free dauvergne_protocol GUI section of the relax manual and relates to bug #21799.
Documentation fix for IT99. Changed k_ex to t_ex. Still needs to be changed at homepage: http://www.nmr-relax.com/analyses/relaxation_dispersion.html#IT99. Bug #22019: the IT99 model is listed with parameter k_ex instead of t_ex.
Documentation fix for IT99. Changed k_ex to t_ex in user function. Bug #22019: the IT99 model is listed with parameter k_ex instead of t_ex.
Small extra explanation in auto analysis. Bug #21799: Insufficient recommendations/warning message for the execution of dauvergne protocol with 1 field is incomplete.
Big bug fix for the relax installation path determination. This is to fix bug #22037, the failure to load graphics in the GUI due to the relax installation path not being set up correctly. The problem is that the status module was looking for the compat.py file to determine where the base directory is, but this file has been moved into the lib/ package. Now the dep_check.py file is being searched for.
Fixed the description of the N-state model in the pipe.create user function. This has nothing to do with domain motions - it is the treatment of ensembles of structures.
Fix for the axis labels in the rdc.corr_plot user function when T data is converted to D.
Fix for bug #22039, the printing out of Dpar twice by the diffusion_tensor.display user function. The solution is given in the original bug report.
Fix for bug #22041, the PDB atom serial number error from the structure.write_pdb user function. The problem is that the structure.write_pdb user function preserves the atom numbering from the original structure and uses that for the atom serial number. However the atom serial number must be replaced with sequential values to produce a valid PDB file. This is fatal for any CONECT records.
Fix for the chain-reaction failures in the test suite. This fixes bug #22055, the processor.run_queue() not cleaning up in uni_processor - chain-reaction failures in the test suite. The fix was insanely simple, just implementing what was mentioned Gary Thompson's FIXME comment in the run_queue() method of the uni-processor object. The queue execution code has been placed inside a 'try' statement and the queue cleaning up code in a 'finally' statement. This closes a painfully difficult to find bug that has been in relax since 2006, though only affecting relax developers.

Links

For reference, the announcement for this release can also be found at following links:

Softpedia also has information about the newest relax releases:

relax 3.1 series

relax 3.1.7

Description

This is a minor feature and bugfix release which includes improvements to the relaxation dispersion chapter of the manual and the addition of new infrastructure for R_1ρ data handling in the dispersion analysis. More details are given below.

Download

The new relax versions can be downloaded from http://www.nmr-relax.com/download.html. If binary distributions are not yet available for your platform and you manage to compile the binary modules, please consider contributing these to the relax project (described in section 3.6 of the relax manual, http://www.nmr-relax.com/manual/relax_distribution_archives.html).

CHANGES file

Version 3.1.7
(17 March 2014, from /trunk)
http://svn.gna.org/svn/relax/tags/3.1.7

Features

Large amounts of new infrastructure for the R_1ρ relaxation dispersion analysis type.
More hardware information printed out when using the '--info' command line option.
The user function relax_disp.write_disp_curves now produces text files of R_2eff verses the rotating frame tilt angle θ.
Small improvements for the relaxation dispersion GUI tutorial and citation chapter of the relax manual.

Changes

Added text file for the articles reference values from the global fit in Relax_disp.test_r1rho_kjaergaard. Regarding bug #21344, handling of in sparse acquired R_1ρ dataset with missing combinations of time and spin-lock field strengths. This is from optimisation of the Kjaergaard et al., 2013 Off-resonance R_1ρ relaxation dispersion experiments using the 'DPL' model. This uses the data from Kjaergaard's paper at DOI: http://dx.doi.org/10.1021/bi4001062.
Replaced "_" with "-" in text file with global fit residues. Regarding bug #21344, handling of in sparse acquired R_1ρ dataset with missing combinations of time and spin-lock field strengths.
Sorted the reference values in residue order. Regarding bug #21344, handling of in sparse acquired R_1ρ dataset with missing combinations of time and spin-lock field strengths.
Added reference data and guess data for a global fit R_1ρ analysis. Regarding bug #21344, handling of in sparse acquired R_1ρ dataset with missing combinations of time and spin-lock field strengths. This system test is setup comparison with paper values, and will be turned off later to prevent long running time.
Redid dict() keys for unit test of find_intensity_keys(), to pass on Python 3.2 and 3.3. Work in progress for bug #21344, handling of in sparse acquired R_1ρ dataset with missing combinations of time and spin-lock field strengths. This is a response to message: http://thread.gmane.org/gmane.science.nmr.relax.devel/5132.
Added ":" to dictionary keys to match return from spin_loop in system test Relax_disp.test_r1rho_kjaergaard. Regarding bug #21344, handling of in sparse acquired R_1ρ dataset with missing combinations of time and spin-lock field strengths.
Removed model No Rex to be tested in system test Relax_disp.test_r1rho_kjaergaard. Regarding bug #21344, handling of in sparse acquired R_1ρ dataset with missing combinations of time and spin-lock field strengths.
Aliased spins in system test Relax_disp.test_r1rho_kjaergaard. Regarding bug #21344, handling of in sparse acquired R_1ρ dataset with missing combinations of time and spin-lock field strengths.
Set opt_func_tol = 1e^-15 and opt_max_iterations = 100000 to run system test Relax_disp.test_r1rho_kjaergaard faster. Regarding bug #21344, handling of in sparse acquired R_1ρ dataset with missing combinations of time and spin-lock field strengths.
Re-ordered code lines in system test Relax_disp.test_r1rho_kjaergaard. Regarding bug #21344, handling of in sparse acquired R_1ρ dataset with missing combinations of time and spin-lock field strengths.
Assigned guess values for system test Relax_disp.test_r1rho_kjaergaard. Regarding bug #21344, handling of in sparse acquired R_1ρ dataset with missing combinations of time and spin-lock field strengths.
Added a section at the start of the dispersion GUI analysis tutorial about 'computation time'. This is for the dispersion chapter of the manual.
Removed alias of spins in system test Relax_disp.test_r1rho_kjaergaard. Work in progress for bug #21344, handling of in sparse acquired R_1ρ dataset with missing combinations of time and spin-lock field strengths.
Added fitted R1 values from paper to system test Relax_disp.test_r1rho_kjaergaard. Regarding sr #3124, Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff. This will be used to test the output of calculating Ω_eff, as stated in http://article.gmane.org/gmane.science.nmr.relax.devel/5148.
Added reading of R1 values in system test Relax_disp.test_r1rho_kjaergaard. Regarding sr #3124, Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff.
Added full manual steps of analysis for system test Relax_disp.test_r1rho_kjaergaard. Regarding sr #3124, Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff.
Modified the directory separator from "/" to os.sep in system test Relax_disp.test_r1rho_kjaergaard. Regarding sr #3124, Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff.
Commented out the commands for writing of text files and state files to speed up system test Relax_disp.test_r1rho_kjaergaard. Regarding sr #3124, Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff.
Added the testing of writing out θ values in system test Relax_disp.test_r1rho_kjaergaard. Regarding sr #3124, Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff.
Added the parameter "theta" to specific_analyses/relax_disp/api.py. Regarding sr #3124, Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff.
Modified parameter py_type to dict() for the θ value. Regarding sr #3124, Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff.
Added parameter "theta" do description tables. Regarding sr #3124, Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff.
Made an assertion that spin contains attribute "theta" in system test Relax_disp.test_r1rho_kjaergaard. Regarding sr #3124, Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff.
Added unit test for return_offset_data. Regarding sr #3124, Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff. This is development according to thread http://thread.gmane.org/gmane.science.nmr.relax.devel/5157.
Commented out the expectation of the attribute "theta" to exist in system test Relax_disp.test_r1rho_kjaergaard. Regarding sr #3124, Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff.
Imported return_param_key_from_data to be used in unit test return_offset_data. Regarding sr #3124, Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff.
The relax information printout, from "relax -i" for example, now includes detailed CPU information. This uses operating system specific commands to obtain this information which is not available from the platform Python module.
Removed the dependence on subprocess.check_output() as this is only for Python 2.7 and higher. This is for the relax information printout about the CPU info recently introduced.
The RAM in the relax information printout is now displayed for Mac OS X. The 'sysctl' command is now being used to retrieve the RAM size and total memory, and the swap is calculated as the difference.
Added the OMP relaxation rates and compressed PDB file to the repository. This is to allow users to have a full data set to perform a test model-free analysis with.
Added a sample_script to generate θ values for R_1ρ data. Regarding sr #3124, Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff. The script is explained at the wiki: http://wiki.nmr-relax.com/Sample_scripts.relax_disp.return_offset_data.
Created a new citation for relax[d'Auvergne and Gooley, 2008c] which concatenates both the d'Auvergne and Gooley 2008 papers[d'Auvergne and Gooley, 2008a][d'Auvergne and Gooley, 2008b]. This is to show to those who are unaware of back-to-back paper concatenation rules how to cite both papers using one reference, saving a lot of space.
Added lib.rotating_frame module containing functions related to rotating frame NMR calculations. Regarding sr #3124, Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff.
Added rotating_frame to lib.__init__.py. Regarding sr #3124, Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff.
Added unit test file _lib.test_rotating_frame.py to __init__.py. Regarding sr #3124, Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff.
Added unit test file _lib.test_rotating_frame(). Regarding sr #3124, Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff. These unit test will be used to calculate and return dictionaries of tilt_angles, Delta_omega and omega_eff. Some of the R_1ρ data mentioned in: http://www.nmr-relax.com/manual/Dispersion_model_summary.html.
Added link to manual for calculating NMR parameters in the doctring for lib.rotating_frame.py. Regarding sr #3124, Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff.
Renamed function "calc_tilt_angle" to "calc_rotating_frame_params" in lib.rotating_frame. Regarding sr #3124, Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff. This is to reflect, that the function should return and store spin values of both tilt_angles, Delta_omega and omega_eff.
Replaced with calc_rotating_frame_params in unit test, to reflect function renaming. Regarding sr #3124, Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff.
Improved docstring in lib.rotating_frame. Regarding sr #3124, Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff.
Rearranged the citations in the citations chapter. The references for relax are now far more prominent.
Implemented the return of Delta_omega = "average resonance offset in the rotating frame" in specific_analysis.relax_disp.return_offset_data. Regarding sr #3124, Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff.
Fixed unpacking of return from function calls of return_offset_data. Regarding sr #3124, Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff.
Made specific_analysis.relax_disp.return_offset_data return "w_eff" - the effective field in rotating frame in rad/s. Regarding sr #3124, Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff.
Fixed unpacking of return from function calls of return_offset_data, since ω_eff is now also returned. Regarding sr #3124, Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff.
Moved calc_rotating_frame_params() to specific_analysis.relax_disp.disp_data. Regarding sr #3124, Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff. This is in a response to message: http://www.mail-archive.com/relax-devel@gna.org/msg05080.html.
Started unit test for _specific_analysis._relax_disp.test_disp_data.test_calc_rotating_frame_params. Regarding sr #3124, Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff. This is in response to message: http://www.mail-archive.com/relax-devel@gna.org/msg05080.html.
Removed lib.test_rotating_frame.py and the associated unit test. Regarding sr #3124, Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff. This is in response to http://www.mail-archive.com/relax-devel@gna.org/msg05080.html.
Made calc_rotating_frame_params take spin "The spin system specific data container" as input. Regarding sr #3124, Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff.
Modified calc_rotating_frame_params() to operate on the level of spin container and ID. Regarding sr #3124, Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff.
Modified unit test test_calc_rotating_frame_params to use spin container and ID in test. Regarding sr #3124, Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff.
Epydoc docstring fix for the Structure.test_bug_21522_master_record_atom_count system test. This is for the API documentation at http://www.nmr-relax.com/api/3.1/index.html.
Epydoc docstring fix for the SetValue() method of the File input GUI element. This is for the API documentation at http://www.nmr-relax.com/api/3.1/index.html.
Removed the test_suite/shared_data directory from the API documentation scanning. This is to avoid trying to import the frame order relax scripts which cannot be imported into Python.
Added epydoc information about dimensions for w_e in function return_offset_data. Regarding sr #3124, Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff.
Added verbosity flag to calc_rotating_frame_params() to allow switching of print information. Regarding sr #3124, Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff.
Added unit test for use of value.write to write θ values calculated from calc_rotating_frame_params(). Regarding sr #3124, Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff.
Extended unit test for use of value.write to write intensities file. This is to test that changing of the API function will retain its function. Regarding sr #3124, Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff.
Replaced API function in specific_analysis.relax_disp.api to calculate and return values for parameter θ when this is requested. Regarding sr #3124, Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff. Implemented according to http://www.mail-archive.com/relax-devel@gna.org/msg05082.html.
Extended API function in specific_analysis.relax_disp.api to calculate and return values for parameter θ when this is requested. Regarding sr #3124, Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff. Implemented according to http://www.mail-archive.com/relax-devel@gna.org/msg05082.html.
Variable renaming and closing of files in unit test test_value_write_calc_rotating_frame_params(). Regarding sr #3124, Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff.
Extended unit test test_value_write_calc_rotating_frame_params() to also test writing of ω_eff values. Regarding sr #3124, Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff.
Fixed typo and removed grace string for parameter description of θ. Regarding sr #3124, Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff.
Added parameter 'w_eff', the effective field in rotating frame calculation to dispersion API. Regarding sr #3124, Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff.
Added handling of calculating ω_eff in dispersion API. Regarding sr #3124, Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff.
Added unit to parameter description of θ and ω_eff. Regarding sr #3124, Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff.
Fix for field count and added check for R_1ρ type in calc_rotating_frame_params(). Regarding sr #3124, Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff.
Added grace string to parameter description of θ and ω_eff. Regarding sr #3124, Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff.
Fixed code duplication in relax_disp API, for calculation of θ and ω_eff. Regarding sr #3124, Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff.
Removed unused lines of code in unit test test_return_offset_data(). Regarding sr #3124, Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff.
Moved unit test of value writing of calc_rotating_frame_params() into separate system tests. Regarding sr #3124, Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff.
Added system test Relax_disp.test_value_write_calc_rotating_frame_params_auto_analysis(). Regarding sr #3124, Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff. This is to test the auto_analysis value.write function to write θ and ω_eff values for an R_1ρ setup.
Added writing of parameters θ and ω_eff for an auto-analysis if model in MODEL_LIST_R1RHO_FULL. Regarding sr #3124, Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff.
Added return of None values for function calc_rotating_frame_params() if spin is not selected. Regarding sr #3124, Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff.
Extended system test Relax_disp.test_value_write_calc_rotating_frame_params_auto_analysis() to test the writing of θ values. Regarding sr #3124, Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff.
Hardcoded the writing of R_2eff as function of the tilt angle θ, when using the user function relax_disp.write_disp_curves . Regarding sr #3124, Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff. θ values per spin will be written if the spin.model is in the list MODEL_LIST_R1RHO_FULL.
Fix for return of None tuble in calc_rotating_frame_params(). Regarding sr #3124, Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff.
Fix for correct use of assertNotEqual or assertEqual in Relax_disp system tests. Regarding sr #3124, Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff.
Hardcoded contents of writing of parameters θ and ω_eff in system test Relax_disp.test_value_write_calc_rotating_frame_params_auto_analysis(). Regarding sr #3124, Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff. This is to better support testing of key ordering and different architectures, etc.
Fixed code duplication in specific_analysis.relax_disp.disp_data.write_disp_curves(). Regarding sr #3124, Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff.
Modified system test of hardcoded values of θ and ω_eff to match precision to 14 digits. Regarding sr #3124, Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff.
Fix for handling the writing of theta.out and w_eff.out in relax_disp auto_analysis, when model is not of R_1ρ type. Regarding sr #3124, Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff. This was discovered using the system tests.
Fix for calculating the θ angle describing the tilted rotating frame relative to the laboratory, when omega1 / Delta_omega is negative. Regarding sr #3124, Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff. This follows discussion in: http://thread.gmane.org/gmane.science.nmr.relax.devel/5205.
Modified unit and system test to reflect new calculation of rotating frame tilt angle θ. Regarding sr #3124, Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff. This was discussed in thread: http://thread.gmane.org/gmane.science.nmr.relax.devel/5205.
Added interpolation calculation of θ and ω_eff, when dispersion points are interpolated. Regarding sr #3124, Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff.
Added printout of Ω, the average resonance offset, in calc_rotating_frame_params(). Regarding sr #3124, Grace graphs production for R_1ρ analysis with R_2eff as function of Ω_eff.

Bugfixes

Typo fix for text in the model-free GUI auto-analysis. The maximum iterations for the protocol was misspelled in the GUI. This was spotted by Hessam Nasrollah.
Fix for one of the frame order system tests when using the Mac OS X application binary. The problem was that the 'shared_data' directory could not be found as it was not included in the test_suite package __all__ list.
Fix for bug #21754, the failure of the grace.view user function on MS Windows in opening a file in qtgrace when the path includes spaces, as reported by Mengjun Xue (mengjun dott xue att mailbox dott tu-berlin dott de). The fix was to run the program with the file name in double quotes.
Fix for bug #21763, the problem of the chi2 value not being visible in the parameter list of the grace.write and value.write user functions in the GUI. The problem was that when asking for the parameter name list, the minimisation parameters were not being asked for.

Links

For reference, the announcement for this release can also be found at following links:

Softpedia also has information about the newest relax releases:

relax 3.1.6

Description

This is a major feature and bugfix release. A comprehensive tutorial has been added to the relaxation dispersion chapter of the manual which shows, step-by-step, the dispersion analysis in the GUI using screenshots. Other changes include improved PDB chain ID support, a new mode for running a relax script and then entering the prompt UI mode, multiple file reading by the spectrum.read_intensities user function, and improvements to the relaxation dispersion analysis. A number of major bugs in the dispersion analysis concerning different relaxation delay times for different experiments and for improved handling of the offset have also been fixed. A number of important GUI bugs have also been fixed. All users are recommended to upgrade to this version of relax.

Download

The new relax versions can be downloaded from http://www.nmr-relax.com/download.html. If binary distributions are not yet available for your platform and you manage to compile the binary modules, please consider contributing these to the relax project (described in section 3.6 of the relax manual, http://www.nmr-relax.com/manual/relax_distribution_archives.html).

CHANGES file

Version 3.1.6
(28 February 2014, from /trunk)
http://svn.gna.org/svn/relax/tags/3.1.6

Features

Full support for PDB chain IDs in the internal structural object.
Improvements for the devel_scripts/python_seek.py for finding all installed Python versions and modules. Individual modules can now be specified on the command line.
The pedantic command line option -p, --pedantic has been renamed to -e, --escalate.
The new prompt command line option -p, --prompt causes the relax prompt mode to launch after running a script to allow relax to be inspected interactively.
Better organisation of the relax command line options into groups, as shown by running 'relax -h'.
A tutorial for using the relaxation dispersion analysis in the GUI has been added to the manual. This includes step-by-step instructions with many screenshots.
Improvements to the manual including better and consistent line breaking for the GUI menu item text, user functions, file and directory paths, and Python module paths.
The spectrum.read_intensities user function can now load multiple files simultaneously, allowing for simplified use in the GUI.
Addition of a new GUI window element for loading multiple files.
Improvements to the sequence data input GUI window including the item count being displayed and a 'Delete' button to remove the last element.
Improvement for the relaxation dispersion auto-analysis - the names of the automatically created data pipes are now unique by appending the name of the data pipe bundle to the end. This allows multiple dispersion auto-analyses to exist simultaneously in the GUI or within one relax state file.
The relaxation dispersion analysis now handles deselected spins.
Improved colour coding of relax log messages in the relax manual.
The relaxation dispersion auto-analysis now creates the chi2.out text file. This is for more easily comparing the chi-squared values between analyses.

Changes

Converted the chain ID list in the internal structural object to the CHAIN_ID_LIST module variable.
The internal structure object method _pdb_chain_id_to_mol_index() now uses the CHAIN_ID_LIST string. This allows for the full PDB chain ID range to be supported.
Small improvement for the devel_scripts/python_seek.py script. The list of detected Python binaries files are now sorted prior to determining the installed modules.
Updated the N_state_model.5_state_xz system test to allow it to complete on i586 Linux systems. The optimisation would continue for a huge amount of time on a test system (Mageia 4 i586 VM) and would make it appear as though the test suite has hung. By limiting the maximum number of iterations in the optimisation to 1000, the test will complete successfully and the parameters optimised to the same precision.
Loosened the checks for the Frame_order.test_korzhnev_2005_15n_zq_data system test. This is to allow the test to pass on a 32-bit test system (Mageia 4 i586 VM).
Decreased the accuracy of the Relax_disp.test_korzhnev_2005_15n_dq_data system test. This is to allow the test to pass on a 32-bit test system (Mageia 4 i586 VM).
Decreased the precision of the Relax_disp.test_hansen_cpmg_data_auto_analysis system test. This is to allow the test to pass on a 32-bit test system using Python 2.5 and Python 3.1 (Mageia 4i586 VM).
Decreased the precision of the Relax_disp.test_hansen_cpmg_data_auto_analysis_r2eff system test. This is to allow the test to pass on a 32-bit test system using Python 2.5 and Python 3.1 (Mageia 4i586 VM).
Decreased the precision of the Relax_disp.test_hansen_cpmg_data_to_cr72 system test. This is to allow the test to pass on a 32-bit test system using Python 2.5 and Python 3.1 (Mageia 4i586 VM).
Fix for the test_suite/system_tests/scripts/noe/bug_21562_noe_replicate_fail.py system test script. There was some invisible binary junk at the start of the file which as causing the Noe.test_bug_21562_noe_replicate_fail system test to fail, as the script could not load. This was only affecting one 32-bit test system using Python 3.1 and Python 3.2 (Mageia 4 i586 VM).
Fixes for the unit tests of the package __all__ lists for Python 3. When Python 3 generates byte-compiled *.pyc files, these are stored in __pycache__ directories. These directories are now skipped for the package content unit tests, allowing the test to pass.
Loosened the checks of some of the Relax_fit system tests. These are the Relax_fit.test_curve_fitting_height and Relax_fit.test_curve_fitting_volume system tests. The minor change is required to allow the tests to pass on a 32-bit system with Python 3.3.3.
The python_seek.py development script now allows the modules to be specified on the command line. This speeds up the script and allows individual modules to be checked and the version displayed.
Added a copyright notice to the python_seek.py script. The descriptive text has also been converted into a docstring. The copyright is simply to show who wrote the script and how old it is.
The python_seek.py script can now check for the ancient Numeric module.
The python_seek.py script can now check for the ancient Scientific module.
The python_seek.py now lists the Python version again (broken in the last few commits).
The python_seek.py script now accepts the 'all' argument to display all modules supported by the script.
Output formatting improvements for the python_seek.py development script.
Changed the module ordering in the python_seek.py development script.
Epydoc docstring fix for the pipe_control.structure.main.load_spins() function.
Created the Mf.test_bug_21615_incomplete_setup_failure GUI tests. This is designed to catch bug #21615 as reported by Ivan Leung (ivanhoe dott leung att chem dott ox dot ac dot uk). Included are the data files Ivan attached to the bug report truncated to two residues. The GUI test follows exactly the steps outlined by Ivan.
Deleted the ancient, unused 'quit' argument of the relax interpreter object. This code was identified in a post by Troels Linnet at http://thread.gmane.org/gmane.science.nmr.relax.devel/5000/focus=5003. This argument never worked correctly and has not been used for many, many years. Many code paths in relax needed to be updated to remove the argument.
Shifted the pedantic flag to escalate flag. The option -p would instead be used for the option --prompt. Fix for sr #3117 - Functionality to inspect interactively after running script - The equivalence to python -i.
Added the -p --prompt option for running a relax script and inspect interactively. Fix for sr #3117 - Functionality to inspect interactively after running script - The equivalence to python -i.
Modified the help text to explain that -p will launch relax in prompt mode after running any optionally supplied scripts. Fix for sr #3117 - Functionality to inspect interactively after running script - The equivalence to python -i. This is to allow the -p --prompt option to be given without a script. relax should support this so that a user doesn't get too confused when trying to start in prompt mode with the --prompt flag and support the --prompt argument without a script being supplied.
Finished implementing the functionality of interacting with variables after executing a script. Fix for sr #3117 - Functionality to inspect interactively after running script - The equivalence to python -i. For getting access to variables after executing a script, the variable should be saved under: cdp.X, where X define a container. The name space issue is discussed in: http://thread.gmane.org/gmane.science.nmr.relax.devel/5012.
Organisation of the relax command line options into distinct groups. This follows from the message at http://thread.gmane.org/gmane.science.nmr.relax.devel/5024. The optparse.OptionGroup object is now used to cluster the arguments. This cleans up the output of 'relax -h' and explains the options to the user in a clearer way.
Fix for the user function intro flag. Fix for sr #3117 - Functionality to inspect interactively after running script - The equivalence to python -i. It should be turned on for the script so you see the "relax>" messages, and then turned off again for the prompt so that the user function text and "relax>" is not printed out twice.
Updated the copyright statement shown in the GUI for 2014.
Save state added for bug #21665. Regarding bug #21665 - Running a CPMG analysis with two fields at two delay times.
Added system test to catch bug: relax -s Relax_disp.test_bug_21665_cpmg_two_fields_two_delaytimes_fail. Regarding bug #21665 - Running a CPMG analysis with two fields at two delay times.
Added a system test for using both calc() and a system test for relax_disp auto analysis. Regarding bug #21665 - Running a CPMG analysis with two fields at two delay times.
Added some initial screenshots of the dispersion GUI analysis. These will be used to create a tutorial for using the relaxation dispersion analysis in the GUI to be added to the dispersion chapter of the relax manual.
Started to create the tutorial in the manual for using the dispersion GUI. This is at the end of the relaxation dispersion chapter of the manual and covers the basic setup of spin systems. It includes the recently added screenshots.
Improvement to the formatting of the GUI menu item text in the manual. The text can now have a line break between the items, just after the arrows. This significantly improves the paragraph layout in the manual.
Created two new LaTeX commands for improving the layout of the relax manual. These are \ossep and \osus which will be used to format the file and directory separator character and the underscore character respectively. They will be used in the \file{} and \directory{}commands to add the '/\linebreak[0]' and '\_\linebreak[0]' text to allow for better line breaking.
Converted all LaTeX files of the manual to use the new \ossep and \osus commands. This will result in better formatting of the manual by making the linebreaking after '/' and '_'characters consistent and universal.
Created two new LaTeX commands for improving the layout of user functions in the relax manual. These are \ufsep and \ufus which will be used to format the user function separator character and the underscore character respectively. They are used in the \uf{} commands to add the '.\linebreak[0]' and '\_\linebreak[0]' text to allow for improved and consistent line breaking.
Added the unit test infrastructure for testing the specific_analyses.relax_disp package. This currently includes the package __all__ list unit test.
Updated the specific_analyses.relax_disp package __all__ list. This was identified in the previously committed unit test.
Added the infrastructure for the unit tests of the specific_analyses.relax_disp.disp_data module. This is in response to the post http://thread.gmane.org/gmane.science.nmr.relax.scm/19963/focus=5046 by Troels, and is described in my response at http://thread.gmane.org/gmane.science.nmr.relax.scm/19963/focus=5048.
Created two new LaTeX commands for improving the layout of Python code in the relax manual. These are \pysep and \pyus which will be used to format the Python module separator character and the Python underscore character respectively. They are used in the \module{}, \pycode{}, etc. commands to add the '.\linebreak[0]' and '\_\linebreak[0]' text to allow for improved and consistent line breaking.
Complete reformatting of the base LaTeX files. The paragraph structure has been changed so that each sentence now starts on a new line. This is for better tracking of changes (via 'svn diff' for example), for better searchability of certain text elements using command line tools such as 'grep', and for easier easier use of the 'sed' tool. The change tracking is most important as it allows for finer granularity - a small change will now only be shown as a change in one sentence rather than the whole paragraph, allowing the change to be identified more easily. It also allows for easier commit maintenance.
Reformatting of all of the LaTeX code for the figures in the relax manual. The aim is to have as many parts as possible on separate lines to allow for better control of changes in the subversion repository and for improved usage of command line tools.
Reformatting of all of the LaTeX code for the itemize and description lists in the relax manual. This is to regularise the LaTeX code throughout the *.tex files of the manual. All items are now indented for easier viewing. And leading empty lines before the lists have all been removed.
The docstring fetching script for the manual now creates lists in the new, cleaner format.
Implemented unit test for catching the correct return of loop_exp_frq_offset_point_time. Regarding bug #21665 - Running a CPMG analysis with two fields at two delay times.
Grammar corrections - changed the 'eg.' abbreviation to 'e.g.' in a couple of places.
Modified the unit test name for testing the correct return of the relaxation time periods. Regarding bug #21665 - Running a CPMG analysis with two fields at two delay times.
Added more to the dispersion GUI analysis tutorial. This includes a screenshot showing the use of the 'Spin isotope' button in the GUI. Descriptions for all five 'metadata' buttons have been added as well.
Expanded the relaxation dispersion GUI tutorial in the manual. This now includes the first steps for loading the peak intensity data.
Added the The relaxation time period to be used when returning cpmg frqs. Regarding bug #21665 - Running a CPMG analysis with two fields at two delay times.
Added test for skipping non-matching time points. Regarding bug #21665 - Running a CPMG analysis with two fields at two delay times.
Added the time point to be sent into the return function of cpmg frequencies. Regarding bug #21665 - Running a CPMG analysis with two fields at two delay times.
Improved unit test for cathing both time and dispersion point when looping over experiment and time points. Regarding bug #21665 - Running a CPMG analysis with two fields at two delay times.
Modified the spectrum.read_intensities user function frontend to load multiple files. This follows from the thread http://thread.gmane.org/gmane.science.nmr.relax.devel/5057/focus=5062.
Implemented the GUI element for loading multiple files. This follows from the thread http://thread.gmane.org/gmane.science.nmr.relax.devel/5057/focus=5062. This is via the new user function argument type "file sel multi", now used by the spectrum.read_intensities user function. The file selection element consists of two parts. The GUI element embedded in the user function wizard page is similar to the "file sel" element, except that the preview button is not present. The file selection button behaviour is also different in that it launches the new multiple file selection window. The multiple file selection window is based on the 'sequence' data window, as used in the spectrum ID argument for the spectrum.read_intensities user function. However the ListCtrl element has been replaced by a custom scrolled panel. The 'Add' button adds a new file selection GUI element consisting of a TextCtrl for displaying and manual editing of the file name, the file selection button for launching the relax file selection dialog, and the preview button lost in the parent GUI element. The scrolled panel allows more elements in the panel than can fit in the window. The 'Delete all' and 'OK' buttons from the 'sequence' data window are also present and function as expected.
Modification of the new multiple file selection GUI element. The multiple file selection window now shows the index (plus one) of each file selection element at the front of that element. This way the user can easily see how many file elements there are and can match file names to numbers. This will help in making sure that the file names and spectrum ID elements correspond to each other.
Added a 'Delete' button to the new multiple file selection GUI window. This simply deletes the last item in the list. This will be useful if the user clicks on the 'Add' button too many times - instead of clicking 'Delete all' and having to re-select all files, now the last element can be removed.
Improved the behaviour of the multiple file selection GUI window. The RelaxFileDialog GUI element is now initialised when the file selection button is clicked rather than in the __init__() method. The result of this change is that the current working directory is dynamically changed in the RelaxFileDialog, hence if the directory is changed in one file selection element, it will look like it is changed in all.
Renamed the test_loop_exp_time() dispersion unit test to test_loop_exp_frq_offset_point_time(). This is for the specific_analyses.relax_disp.disp_data.Test_disp_data.test_loop_exp_frq_offset_point_time() unit test. The name better reflects the function being tested.
Created the test_loop_exp_frq() dispersion unit test. This checks the operation of the loop_exp_frq() function from the module specific_analyses.relax_disp.disp_data. It uses the data attached to the bug report at https://gna.org/bugs/?21665.
Fixes for the unit tests of the spectrum.read_intensities user function. A number of checks were not correctly set up, and the recent changes caused others to now fail.
Modified the GUI window for inputting sequence data to include item numbers. An non-editable initial column with the number of each item has been added. This is to help the user when, for example, the items of one sequence element should match another (for example in the spectrum.read_intensities user function where multiple file names should match multiple spectrum IDs).
Added a 'Delete' button to the sequence input GUI window. This is to match the multiple file selection GUI window. The button allows the user to delete the last item from the list. So if 'Add' has been clicked too many times, the user does not have to start again from scratch by clicking on 'Delete all'.
More modifications to the sequence input GUI window to match the multiple file selection element. The window now starts with a single element rather than nothing.
Continued expanding the tutorial for performing a relaxation dispersion analysis in the GUI. This is for the dispersion chapter of the manual.
Created the Peak_lists.test_read_peak_list_sparky_double system test. This is used to test the loading of multiple files simultaneously by the spectrum.read_intensities user function.
Expanded the Peak_lists.test_read_peak_list_sparky_double system test to check all intensities. This now checks all of the peak heights read by the spectrum.read_intensities user function.
Expanded the capabilities of the spectrum.read_intensities user function. Now multiple files can be loaded simultaneously.
Fix for the multiple file selection GUI element. The GUI element now returns single values rather than lists from the GetValue() function when only a single file is selected. This allows the spectrum.read_intensities user function to operate normally again in the GUI.
Minor fix for the Relax_disp.test_bug_21076_multi_col_peak_list system test. The spectrum ID argument ['auto'] has been changed to the single value of 'auto'. This argument should not be a list.
Expansion of the tutorial for running the relaxation dispersion analysis in the GUI. The tutorial is now close to complete. The peak intensity loading wizard section is complete as well the model selection window and optimisation settings sections and the relax execution.
More additions for the tutorial on using the dispersion analysis in the GUI. This is for the relaxation dispersion chapter of the manual. The tutorial is almost complete with descriptions and screenshots for completing the non-clustered analysis and conducting the clustered analysis all the way to execution.
Created the State.test_bug_21716_no_cdp_state_save system test. This is for catching bug #21716, the failure to save the relax state just after deleting the current data pipe, even if other data pipes exist.
Created the General.test_bug_21720_pipe_switching_with_tab_closure GUI test. This is to catch bug #21720, the failure to set the current data pipe in the GUI when the current and non-last analysis tab is closed. The test replicates the steps as outlined in the bug report.
Added unit test for looping over: exp frq offset point. Regarding bug #21665 - Running a CPMG analysis with two fields at two delay times. This follows recommendation in thread: http://thread.gmane.org/gmane.science.nmr.relax.devel/5070.
Added unit test for looping over: exp frq offset point. Regarding bug #21665 - Running a CPMG analysis with two fields at two delay times. This follows recommendation in thread: http://thread.gmane.org/gmane.science.nmr.relax.devel/5070.
Changes for the relaxation dispersion auto-analysis. The final data pipe name now includes the data pipe bundle name. This is so the pipe name is unique, allowing multiple analyses to be executed in one relax state.
Fixes for all of the Relax_disp system tests for the changes to the dispersion auto-analysis. The automatically created pipe names now include the pipe bundle name to make them unique, so the system tests have been updated to match this behaviour.
Increased the grid search size in the r1rho_on_res_m61.py dispersion system test script. This is to allow the Relax_disp.test_m61_exp_data_to_m61 system test to pass more often. The increase does not cause a large increase in computation time as less time is spent in the optimisation and Monte Carlo simulation steps.
Renamed unit test, to follow previous namings of unit tests. Regarding bug #21665 - Running a CPMG analysis with two fields at two delay times.
Fix for the relaxation dispersion auto-analysis to improve its behaviour in the test suite. The problem is that the auto-analysis acquires the execution lock (status.exec_lock) but if the analysis cannot complete due to a bug, the lock is never released. This causes nasty problems for many subsequent tests, resulting in a cascade of test failures. This is especially problematic in the GUI tests where the execution lock controls many aspects of the interface. The solution was simply to run the auto-analysis run() method within a try-finally statement. The release of the lock occurs in the 'finally' clause, guaranteeing its release.
Improvement for GUI test base tearDown() clean up method. A wx.Yield() call has been added to allow all GUI operations after a relax reset to complete prior to the next test starting. This should avoid certain racing conditions which can cause a cascade of tests to fail.
Added unit test for looping over: exp, frq, offset, point, time. Regarding bug #21665 - Running a CPMG analysis with two fields at two delay times. This unit test will fail, since the last loop over the time points has a weak assumption just to loop over all time points, instead of checking for existence of such time point. This unit test follows recommendation in thread: http://thread.gmane.org/gmane.science.nmr.relax.devel/5070.
Expanded the loop_time function to optional take the spectrometer frequency as input for restricting looping. Regarding bug #21665 - Running a CPMG analysis with two fields at two delay times.
Replaced print commands to be compatible with Python 3.x. Regarding bug #21665 - Running a CPMG analysis with two fields at two delay times.
More fixes for the relaxation dispersion auto-analysis for the pipe names now including the bundle name.
Added some missing RelaxError imports to the dispersion auto-analysis.
Created the Relax_disp.test_bug_21715_clustered_indexerror system test. This is to catch bug #21715, the failure of the relaxation dispersion auto-analysis when running a clustered analysis due to an IndexError during minimisation.
Modified unit test to pass. Regarding bug #21665 - Running a CPMG analysis with two fields at two delay times. Implemented as suggested in: https://mail.gna.org/public/relax-devel/2014-02/msg00142.html.
Expanded the loop_time function to optional take the offset and dispersion point as input for restricting looping. Regarding bug #21665 - Running a CPMG analysis with two fields at two delay times. This is implemented as suggested in: https://mail.gna.org/public/relax-devel/2014-02/msg00143.html.
Added system test for loop_time. Regarding bug #21665 - Running a CPMG analysis with two fields at two delay times. This system can be extended later for purposes to test the restriction of the looping.
Replacing looping over time points from cdp.relax_time_list to loop_time(frq=frq). Regarding bug #21665 - Running a CPMG analysis with two fields at two delay times. loop_time has been modified to accept spectrometer frequency as input to restrict the looping.
Complete support for deselected spins has been added to the relaxation dispersion analysis. This fixes bug #21715, the failure of the relaxation dispersion auto-analysis when running a clustered analysis due to an IndexError during minimisation.
Added exp_type, frq, offset, point to the loop_time() function. Regarding bug #21665 - Running a CPMG analysis with two fields at two delay times. Implemented as suggested in: http://www.mail-archive.com/relax-devel@gna.org/msg04993.html. In all these cases, that information is available, so it should be used. If one are analysing a combination of data types simultaneously (SQ CPMG, DQ CPMG, R_1ρ), one will not have the same relaxation time for each. For different spin-lock or 180 degree pulse offsets and even different dispersion points, the time may also be different.
Made count_relax_times() take optional arguments as: exp_type, frq, offset, point. Regarding bug #21665 - Running a CPMG analysis with two fields at two delay times. This is prepare for restricting the looping over time points in the function: loop_time(). This is implemented as suggested in: http://www.mail-archive.com/relax-devel@gna.org/msg04993.html.
Modified to pass exp_typ, frq, offset or point to loop_time() where such information is available. Regarding bug #21665 - Running a CPMG analysis with two fields at two delay times.
Added unit test for count_relax_times. Regarding bug #21665 - Running a CPMG analysis with two fields at two delay times. This follows the suggestion in: http://www.mail-archive.com/relax-devel@gna.org/msg04993.html.
Added test for return of get_curve_type(), to match 'fixed time'. Regarding bug #21665 - Running a CPMG analysis with two fields at two delay times.
Added check for return of has_exponential_exp_type to be False. Regarding bug #21665 - Running a CPMG analysis with two fields at two delay times.
Added test for the return of get_times(). Regarding bug #21665 - Running a CPMG analysis with two fields at two delay times.
Re-ordered unit tests for test of get_curve_type() and has_exponential_exp_type(). Regarding bug #21665 - Running a CPMG analysis with two fields at two delay times.
Added the extraction of exp_type and frq from cdp, to be sent into count_relax_times. Regarding bug #21665 - Running a CPMG analysis with two fields at two delay times.
Modified check_exp_type_fixed_time to loop over ID's and use count_relax_times for each ID. Regarding bug #21665 - Running a CPMG analysis with two fields at two delay times.
The fetch_docstrings.py script now creates a new LaTeX listing language for relax log messages. This is in the script_definitions() method which creates the script_definition.tex file. The idea is to avoid colouring relax/Python keywords such as 'as', 'from', etc. in the log messages.
Moved the unit test get_times() to its own test. Regarding bug #21665 - Running a CPMG analysis with two fields at two delay times.
Moved the unit test of has_exponential_exp_type() to its own test. Regarding bug #21665 - Running a CPMG analysis with two fields at two delay times.
Moved the unit test get_curve_type() to its own test. Regarding bug #21665 - Running a CPMG analysis with two fields at two delay times.
Added save state for bug 21344. Regarding bug #21344 - Handling of in sparse acquired R_1ρ dataset with missing combinations of time and spin-lock field strengths.
Completed the tutorial for using the dispersion analysis in the GUI. This is for the relaxation dispersion chapter of the manual.
Some edits for the tutorial on using the dispersion GUI analysis. The results of the relax_disp.insignificance user function are now shown to demonstrate what this does.
Fixes for some incorrectly reported results in the dispersion GUI tutorial in the manual. The non-clustered results had been incorrectly copied from the log messages.
More incorrect value fixes for the dispersion GUI tutorial in the manual. The pA and kex values were also somehow incorrect.
Added system test for bug #21344. Regarding bug #21344 - Handling of in sparse acquired R_1ρ dataset with missing combinations of time and spin-lock field strengths. This test will fail with: No intensity data could be found corresponding to the spectrometer frequency of 799.7773991 MHz, dispersion point of 431.0 and relaxation time of 0.14 s. Data for a dispersion point of 431.0 and time 0.14 does not exist, and so some of the looping in collecting data for calculation must be wrong. This behaviour and probably its solution is related to bug 21665, "Running a CPMG analysis with two fields at two delay times" (https://gna.org/bugs/?21665).
Renamed previous disp_data unit tests, to reflect they were from a CPMG setup. Regarding bug #21344 - Handling of in sparse acquired R_1ρ dataset with missing combinations of time and spin-lock field strengths.
Added unit test for count_relax_times() for and R_1ρ setup. Regarding bug #21344 - Handling of in sparse acquired R_1ρ dataset with missing combinations of time and spin-lock field strengths.
Fixes for the Grace kex plot for the tutorial for dispersion GUI analysis. The values for the Grace plot were not correct.
Added unit test for loop_time() for R_1ρ setup. Regarding bug #21344 - Handling of in sparse acquired R_1ρ dataset with missing combinations of time and spin-lock field strengths.
Renamed system test. Regarding bug #21344 - Handling of in sparse acquired R_1ρ dataset with missing combinations of time and spin-lock field strengths. The previous test name was rubbish.
Editing of the dispersion GUI analysis tutorial in the manual. The whole section has been proofed and improved.
A concluding statement has been added to the dispersion GUI analysis tutorial in the manual.
Added spacing in front of all lstlisting environments in the relaxation dispersion chapter of the manual.
Spelling fix for the spectrometer frequency checks of the spectrometer.frequency user function.
Spell checking of the entire relaxation dispersion chapter of the manual.
Correction for some text in the dispersion chapter of the manual. The text 'are differentially defined' has been changed to 'are dually defined', as the word differentially was incorrect.
Fixes for the spacing after e.g. and i.e. in the relax manual. The character '\' needs to be used after the final dot to indicate that this is not a sentence stop, hence the double spacing normally used between sentences should not be used.
Extended system test to count number of settings iterations and match with len(cdp.exp_type.keys()). Regarding bug #21344 - Handling of in sparse acquired R_1ρ dataset with missing combinations of time and spin-lock field strengths. There is something wrong, since cdp.exp_type.keys()) is not matching.
Fix for using a wrong index slicing. Regarding bug #21344 - Handling of in sparse acquired R_1ρ dataset with missing combinations of time and spin-lock field strengths.
Fixes for the wrong use of reading settings file and extracting parameters. Regarding bug #21344 - Handling of in sparse acquired R_1ρ dataset with missing combinations of time and spin-lock field strengths.
Expanded unit test for test_loop_time() in R_1ρ. Regarding bug #21344 - Handling of in sparse acquired R_1ρ dataset with missing combinations of time and spin-lock field strengths.
Fix for the loop_time function to include point filtering for R_1ρ experiments. Regarding bug #21344 - Handling of in sparse acquired R_1ρ dataset with missing combinations of time and spin-lock field strengths.
Fix for wrong values of "1341.11" in unit test. Regarding bug #21344 - Handling of in sparse acquired R_1ρ dataset with missing combinations of time and spin-lock field strengths. Replaced 1341.10, and 1341.10 with 1341.11.
Added truncated SeriesTab intensity file for only 5 spins. Regarding bug #21344 - Handling of in sparse acquired R_1ρ dataset with missing combinations of time and spin-lock field strengths.
Modified system test for setting up R_1ρ analysis to use truncated spin list with 5 spins. Regarding bug #21344 - Handling of in sparse acquired R_1ρ dataset with missing combinations of time and spin-lock field strengths.
Added 5 spins truncated state file for bug #21344. Regarding bug #21344 - Handling of in sparse acquired R_1ρ dataset with missing combinations of time and spin-lock field strengths.
Modified unit and system test to use 5 spins truncated state file. Regarding bug #21344 - Handling of in sparse acquired R_1ρ dataset with missing combinations of time and spin-lock field strengths.
Added unit test for find_intensity_keys() in R_1ρ analysis. Regarding bug #21344 - Handling of in sparse acquired R_1ρ dataset with missing combinations of time and spin-lock field strengths.
Manually reverted the temporary change of r22349 and 22348. The command used was:svn merge -r22349:r22347Reference: http://www.mail-archive.com/relax-devel@gna.org/msg05012.html.
Modified unit test for find_intensity_keys() to simulate method in sim_pack_data(). Regarding bug #21344 - Handling of in sparse acquired R_1ρ dataset with missing combinations of time and spin-lock field strengths.
Re-created the testing dictionary to easier to convert to collections.OrderedDict() if this can be supported in all relax Python versions. Regarding bug #21344 - Handling of in sparse acquired R_1ρ dataset with missing combinations of time and spin-lock field strengths.
Replaced dictionary keys in unit test, to easier access the original data. Regarding bug #21344 - Handling of in sparse acquired R_1ρ dataset with missing combinations of time and spin-lock field strengths.
Added experiment ID to dictionary, where dict() keys are offset_point_time. Regarding bug #21344 - Handling of in sparse acquired R_1ρ dataset with missing combinations of time and spin-lock field strengths.
Fixed to send in offset to find_intensity_keys() which allow system test to pass. Regarding bug #21344 - Handling of in sparse acquired R_1ρ dataset with missing combinations of time and spin-lock field strengths. This is the first fix to allow system test to pass: relax -s Relax_disp.test_bug_21344_sparse_time_spinlock_acquired_r1rho_fail_relax_disp A better solution is described in: http://thread.gmane.org/gmane.science.nmr.relax.devel/5107 which will be implemented.
Added text about '~' on MS Windows to the dispersion GUI tutorial in the manual. The home directory ~ on MS Windows will not work, so this is now explained.
Parsed offset to find_intensity_keys() where such information is available. Regarding bug #21344 - Handling of in sparse acquired R_1ρ dataset with missing combinations of time and spin-lock field strengths.
Added unit test for return_intensity() for a R_1ρ setup. Regarding bug #21344 - Handling of in sparse acquired R_1ρ dataset with missing combinations of time and spin-lock field strengths.
Fix for wrong use of variable name key and list return from find_intensity_key(). Regarding bug #21344 - Handling of in sparse acquired R_1ρ dataset with missing combinations of time and spin-lock field strengths.
Added offset to be sent to return_intensity() function. Regarding bug #21344 - Handling of in sparse acquired R_1ρ dataset with missing combinations of time and spin-lock field strengths.
Extended return_intensity() unit test to also test for flag ref=True, which return reference intensity instead. Regarding bug #21344 - Handling of in sparse acquired R_1ρ dataset with missing combinations of time and spin-lock field strengths.
Added offset to be sent to loop_spectrum_ids() function. Regarding bug #21344 - Handling of in sparse acquired R_1ρ dataset with missing combinations of time and spin-lock field strengths.
Fix for wrong variable spectrometer_frq used instead of frq. Regarding bug #21344 - Handling of in sparse acquired R_1ρ dataset with missing combinations of time and spin-lock field strengths.
Removed functional return of reference intensity in R_1ρ, since this does not exists. Regarding bug #21344 - Handling of in sparse acquired R_1ρ dataset with missing combinations of time and spin-lock field strengths.
Removed function return_intensity(), as this is no longer in use. Regarding bug #21344 - Handling of in sparse acquired R_1ρ dataset with missing combinations of time and spin-lock field strengths. Reference: http://www.mail-archive.com/relax-devel@gna.org/msg05020.html.

Bugfixes

Minor bugfix for the internal structural object add_model() method. The internal structural object was being called with self as an argument, which would default to the chain_id keyword argument. The result would be relax state files with multiple copies of the internal structural object embedded in the structural XML section.
Fix for bug #21605, the failure of the Frame_order.test_generate_rotor2_distribution system test. The bug is due to the fact that numpy.float16 is not defined on all systems. Older numpy versions do not have this. Therefore the float16 value is now imported from lib.check_types where it is aliased to float32 when not defined.
Fix for bug #21615, the missing data dialog failure when executing the GUI model-free analysis, as reported by Ivan Leung (ivanhoe dott leung att chem dott ox dot ac dot uk). The problem is that the spin container's "isotope" variable is being accessed directly after a test showing that this variable does not exist. This is now fixed so that the missing data dialog is now presented explaining that the spin isotope information is not set.
Fix for bug #21704, the failure of the GUI analyses when the home directory '~' character is used. The problem is located in many parts of the program, and other problematic areas may still be present. In all cases where the directory or file is accessed, the os.path.expanduser() function must be called.
Fix for bug #21716, the failure to save the relax state just after deleting the current data pipe, even if other data pipes exist. The problem was that the specific analysis functions data_names() and return_data_desc() were being retrieved using the current data pipe rather than the actual data pipe that the data structures belong to. So if the current data pipe is None, then these fail. Now the data pipe type is being passed through all of the to_xml() methods so that the correct data_names() and return_data_desc()methods are retrieved.
Fix for bug #21720, the faulty pipe switching behaviour when a non-last analysis tab is deleted in the GUI. Now the correct data pipe should be always switched to when closing an analysis tab.
Fix for bug #21695, the failure of the relaxation dispersion system tests on a 64-bit MS Windows system due to lower precision of the platform. Two of the errors have already been found on a 64-bit Windows Vista virtual machine and fixed. The last test should now also pass.
Fix for bug #21665 - Running a CPMG analysis with two fields at two delay times.
Fix for bug #21344 - Handling of in sparse acquired R_1ρ dataset with missing combinations of time and spin-lock field strengths.

Links

For reference, the announcement for this release can also be found at following links:

Softpedia also has information about the newest relax releases:

relax 3.1.5

Description

This is a major bugfix release which fixes the complete failure of the NOE analysis for most users, a bug introduced in the last relax release. All users of relax 3.1.4 should upgrade to this version.

Download

The new relax versions can be downloaded from http://www.nmr-relax.com/download.html. If binary distributions are not yet available for your platform and you manage to compile the binary modules, please consider contributing these to the relax project (described in section 3.6 of the relax manual, http://www.nmr-relax.com/manual/relax_distribution_archives.html).

CHANGES file

Version 3.1.5
(4 February 2014, from /trunk)
http://svn.gna.org/svn/relax/tags/3.1.5

Features

N/A

Changes

Updated the interatom.unit_vectors user function description to add the text '3D structure'. This is in response to the http://thread.gmane.org/gmane.science.nmr.relax.user/1547 relax-users mailing list message and the change is to clarify the usage of the user function.
Created the Noe.test_bug_21591_noe_calculation_fail system test. This is to catch bug #21591 submitted by Martin Ballaschk. This is the complete failure of the NOE analysis. The peak lists attached to the bug report have been included in the test suite to create the system test.
Improvements for the steady-state NOE analysis overfit_deselect() method. The spin deselection which occurs at the start of the calc user function call, used to calculate the NOE, is now clearer. Each deselection condition is now explained in detail and the text is now far more informative. In addition, the special condition of all spins being deselected is now caught. If this happens, a RelaxError is raised to prevent the user from going forwards. This should remove confusion as to why the output file is empty.

Bugfixes

Fix for bug #21591, the complete failure of the NOE analysis. This bug was reported by Martin Ballaschk. The issue was introduced in the fix for bug #21562. The problem is that the overfit_deselect() method was deselecting all spins with two data points or less rather than one or less.

Links

For reference, the announcement for this release can also be found at following links:

Softpedia also has information about the newest relax releases:

relax 3.1.4

Description

This is a minor feature and bugfix release which has improvements for the handling of structural data involving multiple molecules or models and improved support in the NOE analysis for replicated spectra. Included are fixes for the failure of the structure.create_diff_tensor_pdb user function for non-spherical diffusion tensors when no Monte Carlo simulations are present and for the failure of the rdc.write user function for back calculated RDC data. Full details are given below.

Download

The new relax versions can be downloaded from http://www.nmr-relax.com/download.html. If binary distributions are not yet available for your platform and you manage to compile the binary modules, please consider contributing these to the relax project (described in section 3.6 of the relax manual, http://www.nmr-relax.com/manual/relax_distribution_archives.html).

CHANGES file

Version 3.1.4
(31 January 2014, from /trunk)
http://svn.gna.org/svn/relax/tags/3.1.4

Features

The structure.write_pdb user function now supports multiple molecules being present.
Large speed optimisations for the internal structural object when multiple models are present.
Improved support for replicated spectra in the NOE analysis.

Changes

Created the Frame_order.test_generate_rotor2_distribution system test. This is to test the Frame Order distribution generating base script, used for creating the synthetic Frame Order test data, and to demonstrate a failure in handling back-calculated RDC data. To implement this, the test_suite/shared_data/frame_order/cam/ path has been converted into a Python package (with the addition of the __init__.py files). The base data generation script test_suite/shared_data/frame_order/cam/generate_base.py has also been modified to use the absolute path for the data files and its run() method now accepts the save_path argument to allow the files to be saved into a temporary directory.
Fixes for the Frame_order.test_generate_rotor2_distribution system test. The test_suite/shared_data/frame_order/cam/generate_base.py script now saves the program state files into the self.save_path directory, preventing the system test from attempting to save files into the relax test suite directories.
Another fix for the Frame_order.test_generate_rotor2_distribution system test. The test_suite/shared_data/frame_order/cam/generate_base.py script no longer prints its progress indicator to sys.__stderr__ but to sys.stderr instead. This avoids the progress text from appearing during the relax test suite execution.
Created the Structure.test_bug_21522_master_record_atom_count system test. This is designed to catch bug #21522, the structure.write_pdb user function creating an incorrect MASTER record. This hence also catches bug #21520, the failure of the structure.write_pdb user function when creating the MASTER record due to too many ATOM and HETATM records being present. The test simply creates two structural models, adds one atom, and writes out a PDB file, checking its contents.
The structure.write_pdb user function can now handle a file instance for the file argument. This is for the Structure.test_bug_21522_master_record_atom_count system test, to allow a dummy file object to be used. This can also be useful for power users.
Created the lib.geometry.vectors.unit_vector_from_2point() function. This is used to quickly calculate the unit vector between two points.
The lib.structure.represent.rotor.rotor_pdb() function can now handle multiple rotors. Previously this function would fail if called twice with the same structural object.
Added the has_molecule() method to the relax internal structural object. This is used to quickly check if a molecule name already exists in the structural object.
More improvements for handling multiple rotors in the lib.structure.represent.rotor.rotor_pdb() function. The atom numbering is now better handled.
Better support for the writing out of multiple molecules by the structure.write_pdb user function. This is for the internal structural object write_pdb() method. Now each molecule is assigned a different chain ID in the PDB file, and the chain IDs loaded into the structural object are ignored. The chain IDs should however be preserved when using structure.read_pdb followed by structure.write_pdb, without storing the ID. A number of the Structure system tests had to be updated, as now the relax generated PDB files will always write out a chain ID.
Large speed up for the internal structural object for when many models are present. The new ModelList.current_models object keeps track of all the models already present in the structural object. This simplifies the checks of the pack_structs() internal structural object method by removing expensive looping. This allows the loading of PDB files to continue to be fast even with many tens or hundreds of thousands of models already loaded.
More speed ups for the internal structural object when huge numbers of models are present. Another loop over the structural_data object has been eliminated from the PDB reading load_pdb() method.
Another optimisation for the internal structural object for large numbers of models. The ModelList.add_item() method no longer loops over all models to check if a model is already present, instead using the new current_models list.
Yet more optimisation for handling large quantities of models in the internal structural model. Now when adding new models to the object, the model_indices and model_list objects are no longer created. This saves much time as the large model_list is now not sorted. A number of structural object methods have been updated to handle the change by switching to the model_loop() method for looping over the models, rather than using the model_indices and model_list objects.
The frame order matrix printing function can now output the matrix to any precision. The lib.frame_order.format.print_frame_order_2nd_degree() function now accepts the 'places' argument which allows for higher precision printouts.
The behaviour of the rdc.write user function has been changed to output spin ID strings in single quotes. This is to avoid problems with the '#' molecule identifier and the '#' comment character.
Fix for the diffusion_tensor.init user function reference in the intro chapter of the manual. This was using a very old and now non-functional syntax.
Created the Diffusion_tensor.test_bug_21561_tensor_pdb_failure system test. This is to catch bug #21561, failure of the structure.create_diff_tensor_pdb user function for non-spherical diffusion tensors when no Monte Carlo simulations are present, as reported by Martin Ballaschk.
Added the truncated data for creating a system test to catch bug #21562, the failure of the NOE analysis when spectra are replicated. This bug was reported by Dhanas Muthu. This consists of the Sparky peak lists attached to the bug report and the modified 2AT7 PDB file. The data has been truncated to only include residues :12, :13, and :14.
Shifted the NOE system test script into the new 'noe' directory.
Created the Noe.test_bug_21562_noe_replicate_fail system test. This is to catch bug #21562, the failure of the NOE analysis when spectra are replicated, reported by Dhanas Muthu. This uses the truncated data taken from the files attached to the bug report. The NOE output file is checked to see if the contents are correct.
Better support for replicated spectra in the NOE analysis. The saturated and reference peak intensity and error are now properly averaged. Previously averaging was not used as the number of replicates N are cancelled in the ratios used for the NOE and error calculation. However this fails when the number of replicates for the saturated spectrum does not match the number of replicates for the reference spectrum. Now any data combination is possible.
Another fix for the NOE analysis for when replicated spectra have been collected. Variance averaging rather than error averaging is now used for the peak intensity errors. This is important if the errors for each replicated spectra are different - a case which is rarely encountered as the replicates are almost always used to determine one error for all the replicates.

Bugfixes

Fix for bug #21499, the failure of the rdc.write user function. The rdc.write user function fails for back-calculated RDC data. The fix was to handle the missing interatom.rdc_data_types variable.
Fix for bug #21522, the structure.write_pdb user function creating an incorrect MASTER record and bug #21520, the failure of the structure.write_pdb user function when creating the MASTER record due to too many ATOM and HETATM records being present. The counts for the ATOM, HETATM, and TER records are now only for a single model, rather than being the sum for all models together.
Fix for bug #21561, the structure.create_diff_tensor_pdb user function failure with no simulations. This was reported by Martin Ballaschk. The problem was that the simulation axes of the tensor PDB file were not being initialised correctly when no Monte Carlo simulations had been run.
Fix for bug #21562, the failure of the NOE analysis when spectra are replicated. This bug was reported by Dhanas Muthu. The problem was that the NOE overfit_deselect() method was deselecting all spins which do not have exactly 2 intensity values. This is incompatible with replicated spectra as the number will be greater than two. The check has been modified to deselect spins only when the number of intensity values are zero or one.

Links

For reference, the announcement for this release can also be found at following links:

Softpedia also has information about the newest relax releases:

relax 3.1.3

Description

This is a minor documentation release which includes small improvements to the documentation of the relaxation dispersion analysis in the manual as well as the API documentation for the lib.dispersion package. As the manual is available from http://download.gna.org/relax/manual/relax.pdf, installing this newer version of relax is not necessary.

Download

The new relax versions can be downloaded from http://www.nmr-relax.com/download.html. If binary distributions are not yet available for your platform and you manage to compile the binary modules, please consider contributing these to the relax project (described in section 3.6 of the relax manual, http://www.nmr-relax.com/manual/relax_distribution_archives.html).

CHANGES file

Version 3.1.3
(16 January 2014, from /trunk)
http://svn.gna.org/svn/relax/tags/3.1.3

Features

N/A

Changes

Fix for the parameters listed for the IT99 dispersion model in the manual.
Improvements and addition of many links to the lib.dispersion.cr72 API documentation.
Spacing fix for the lib.dispersion.cr72 module docstring.
Improvements and addition of many links to the lib.dispersion.dpl94 API documentation.
Improvements and addition of many links to the lib.dispersion.it99 API documentation.
Improvements and addition of many links to the lib.dispersion.lm63_3site API documentation.
Improvements and addition of many links to the lib.dispersion.lm63 API documentation.
Improvements and addition of many links to the lib.dispersion.m61b API documentation.
Improvements and addition of many links to the lib.dispersion.m61 API documentation.
Improvements and addition of many links to the lib.dispersion.mmq_cr72 API documentation.
Improvements and addition of many links to the lib.dispersion.mp05 API documentation.
Improvements and addition of many links to the lib.dispersion.ns_cpmg_2site_3d API documentation.
Epydoc URL simplifications.
Improvements and addition of many links to the lib.dispersion.ns_cpmg_2site_expanded API documentation.
Improvements and addition of many links to the lib.dispersion.ns_cpmg_2site_star API documentation.
Added the NS CPMG 2-site 3D full model to the lib.dispersion.ns_cpmg_2site_3d module docstring.
Improvements and addition of many links to the lib.dispersion.ns_mmq_2site API documentation.
Improvements and addition of many links to the lib.dispersion.ns_mmq_3site API documentation.
Improvements and addition of many links to the lib.dispersion.ns_r1rho_2site API documentation.
Improvements and addition of many links to the lib.dispersion.ns_r1rho_3site API documentation.
Small docstring edit for the lib.dispersion.mp05 module.
Improvements and addition of many links to the lib.dispersion.tap03 API documentation.
Improvements and addition of many links to the lib.dispersion.tp02 API documentation.
Epydoc URL simplifications in the lib.dispersion.mp05 module.
Epydoc docstring edit in the lib.dispersion.mmq_cr72 module.
Improvements and addition of many links to the lib.dispersion.tsmfk01 API documentation.
Copyright notice updates for the lib.dispersion modules changed today.
Added links to the relax wiki, API documentation, and relax website to all dispersion models in the manual. This is to make it easier to find additional information about each of the models.
Updated the author list for the submitted paper for the relaxation dispersion analysis.
Added the primary reference for relaxation dispersion in relax [Morin et al., 2014] to the dispersion chapter of the manual. This is the paper which is not published yet.
Removed the single quantum R_1ρ-type data reference in the introduction of the dispersion chapter of the manual. This is redundant as R_1ρ data is always single quantum.

Bugfixes

N/A

Links

For reference, the announcement for this release can also be found at following links:

Softpedia also has information about the newest relax releases:

relax 3.1.2

Description

This relax version is a minor bugfix release which repairs a number of icons on newer operating systems and a solves a problem caused by accidentally setting an incorrect spectrometer frequency.

Download

The new relax versions can be downloaded from http://www.nmr-relax.com/download.html. If binary distributions are not yet available for your platform and you manage to compile the binary modules, please consider contributing these to the relax project (described in section 3.6 of the relax manual, http://www.nmr-relax.com/manual/relax_distribution_archives.html).

CHANGES file

Version 3.1.2
(13 January 2014, from /trunk)
http://svn.gna.org/svn/relax/tags/3.1.2

Features

N/A

Changes

The average_intensity() dispersion function now accepts the offset argument. This is for better support of combined offset and spin-lock varied R_1ρ-type data. The argument is then passed into the find_intensity_keys() function.
Improved the DPL94 dispersion model description in the manual.
Copied a Sparky peak list to be modified to be a Sparky file without intensity column.
Modified the Sparky file to have no columns with intensity values.
Implemented to read spins from a SPARKY list, when no intensity column is present. Addition to Support Request #3044 - load spins from Sparky list.
Created the Relax_disp.test_bug_21460_disp_cluster_fail system test. This is to catch bug #21460 reported by Min-Kyu Cho. The save file added to the repository consists solely of the data for the first residue.
Speed ups for the Relax_disp.test_bug_21460_disp_cluster_fail system test. The optimisation precision is not important for demonstrating this bug.
Updated the main copyright notice for 2014.
Fix for the main copyright notice.
Updated the copyright notice visible to the user to 2014.
Updated the copyright for the relax GUI splash screen for 2014.
Improvement for the relax test suite printout with the --time command line argument flag. The tests printed out now have the package and module names removed, so that one the test name remains. This removes a large amount of text, simplifying the printout.

Bugfixes

Partial fix for bug #21338 - the bad sRGB profile in some PNGs. This is only partial as some files are still to be converted (the original Bruker logo, and the 16x16, 22x22 and 32x32 sized Bruker icons).
Fix for bug #21460, the failure of relaxation dispersion due to incorrect spectrometer information, as reported by Min-Kyu Cho. There was only one place in the dispersion analysis which failed due to a spectrometer frequency not containing any relaxation data - in the insignificance testing in the auto-analysis.
Loosened the chi2 check in the Relax_disp.test_korzhnev_2005_15n_mq_data system test. This is to allow the test to pass on a 32-bit Linux (Mageia 1) test system.

Links

For reference, the following links are also part of the announcement for this release:

relax 3.1.1

Description

This is a major feature and bugfix release which adds support for reading 3D structures of organic molecules from Gaussian log files, the new lib.periodic_table and lib.nmr modules, the NS MMQ 3-site linear, NS MMQ 3-site, NS R1rho 3-site linear, and NS R1rho 3-site relaxation dispersion models, R_1ρ dispersion data sets where multiple offsets and multiple spin-lock fields have been collected for each spin, the loading of spins directly from peak lists, and the reading of NMRPipe seriesTab files. Due to the improvements and the bugs fixed in the relaxation dispersion analysis, all users are recommended to upgrade to this version.

Download

The new relax versions can be downloaded from http://www.nmr-relax.com/download.html. If binary distributions are not yet available for your platform and you manage to compile the binary modules, please consider contributing these to the relax project (described in section 3.6 of the relax manual, http://www.nmr-relax.com/manual/relax_distribution_archives.html).

CHANGES file

Version 3.1.1
(10 December 2013, from /trunk)
http://svn.gna.org/svn/relax/tags/3.1.1

Features

Support for reading 3D structures of organic molecules from Gaussian log files using the new structure.read_gaussian user function.
Addition of the lib.periodic_table module for storing information about the periodic table.
Addition of the lib.nmr module for basic NMR related functions. It currently has functions for converting between ppm, Hz, and rad.s^-1 units.
Many improvements to the relaxation dispersion chapter of the user manual.
The NS MMQ 3-site linear numeric model - the model for 3-site exchange using 3D magnetisation vectors linearised with k_AC = k_CA = 0 with the parameters {R₂⁰, ..., p_A, p_B, Δω_AB, Δω_BC, Δω^H_AB, Δω^H_BC, k_ex^AB, k_ex^BC}.
The NS MMQ 3-site numeric model - the model for 3-site exchange using 3D magnetisation vectors with the parameters {R₂⁰, ..., p_A, p_B, Δω_AB, Δω_BC, Δω^H_AB, Δω^H_BC, k_ex^AB, k_ex^BC, k_ex^AC}.
The NS R1rho 3-site linear numeric model - the model for 3-site exchange using 3D magnetisation vectors linearised with k_AC = k_CA = 0 with the parameters {R_1ρ', ..., p_A, p_B, Δω_AB, Δω_BC, k_ex^AB, k_ex^BC}.
The NS R1rho 3-site numeric model - the model for 3-site exchange using 3D magnetisation vectors wit'h the parameters {R_1ρ', ..., p_A, p_B, Δω_AB, Δω_BC, k_ex^AB, k_ex^BC, k_ex^AC}.
More model nesting in the relaxation dispersion auto-analysis (CR72 and MMQ CR72, LM63 and LM63 3-site).
Large speed up of the TP02 and NS R1rho 2-site dispersion models by minimising repetitive calculations.
Support for the loading of spins directly from peak lists.
Support for the reading of peak intensities from NMRPipe seriesTab formatted files (*.ser).

Changes

Small improvement for the devel_scripts/log_converter.py script for detecting commit boundaries.
Added many small details to the release checklist document. This is for the formatting and editing of the CHANGES file, which is used for the release announcements. Some additional details about the API documentation at http://www.nmr-relax.com/api have been added too.
Added sectioning printouts for the relaxation dispersion auto-analysis. This simply tells the user which part of the protocol is currently being performed.
Setup for testing the sample_scripts/relax_disp/R1rho_analysis.py sample script. The script was copied into the test_suite/shared_data/dispersion/r1rho_off_res_tp02/ data directory where it will be tested on real data. The 'fake_sequence.in' and 'unresolved' files have been created to allow the script to run. And the script itself has been heavily debugged.
All of the relaxation dispersion auto-analysis options are now exposed by the sample scripts. This included the pre_run_dir argument for specifying a directory of results from a non-clustered analysis and the flag for running MC simulations for all models.
Added the DATA_PATH variable to the cpmg_analysis.py dispersion sample script. This allows the user to more easily specify a different directory for the files.
Docstring improvement for the test_suite/shared_data/dispersion/r1rho_off_res_tp02/R1rho_analysis.py script.
Synchronised the test_suite/shared_data/dispersion/Hansen/relax_disp.py with the sample script. This script now matches very closely with the sample_scripts/relax_disp/cpmg_analysis.py sample script. This is for sample script debugging purposes.
Created a base data pipe for Flemming Hansen's truncated CPMG data for testing out missing data. The :4 spin is missing just a few data points, whereas the :71 spin is missing all 800 MHz data.
Created the Relax_disp.test_hansen_cpmg_data_missing_auto_analysis system test. This is used to demonstrate a failure in the R2eff model when some data is missing.
Expansion and fixes for the Relax_disp.test_hansen_cpmg_data_missing_auto_analysis system test. The parameters for spin :4 are now being checked, and all the checks updated for the changed data. The parameter values are slightly different as data is now missing and because only 3 spins are used for the error analysis whereas in all other Hansen CPMG data sets the more accurate errors are from all spins.
The lib.dispersion.cr72.r2eff_CR72() function is now more robust. Values less than 1.0 are now caught to avoid passing it into the numpy.arccosh() function. This avoids many warning messages on Mac OS X.
Added a Gaussian DFT optimisation log file to the shared data directories. This will be used to test the reading of structural data from Gaussian files.
Modified the Relax_disp.test_hansen_cpmg_data_missing_auto_analysis system test to catch another failure. This is the failure of all numeric models when all data from one magnetic field strength is missing for a spin.
Created data for a NS MMQ 3-site (branched) model using cpmg_fit from Dmitry Korzhnev.
The relax_disp.r2eff_read_spin user function now really strips comments and empty lines from the file.
A big change to the usage of the relax_disp.r2eff_read_spin user function. Now the nu_CPMG frequency or the spin-lock field strength must be set prior to calling this user function. This allows for more flexibility as often the experiment IDs and frequency values in the files do not match to the same number of decimal places. The frequency is no longer read from the file but must be preset.
Created a relax script for back calculating R_2eff values for the same parameters as cpmg_fit. This is for the NS MMQ 3-site (branched) CPMG dispersion model. This follows the tutorial for adding relaxation dispersion models at http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#The_test_suite.
Created the Relax_disp.test_ns_mmq_3site_branched system test. This is for the NS MMQ 3-site (branched) CPMG dispersion model. This follows the tutorial for adding relaxation dispersion models at http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#The_test_suite.
Added the NS MMQ 3-site models to the dispersion variables. This is for the NS MMQ 3-site and NS MMQ 3-site (linear) CPMG dispersion models. This follows the tutorial for adding relaxation dispersion models at http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Adding_the_model_to_the_list.
Added another Gaussian log file of strychnine, this time with DFT structure optimisation. The file is bzip2 compressed to save space.
Created the Structure.test_read_gaussian_strychnine system test. This will be used for implementing and testing the structure.read_gaussian user function.
Created the lib.periodic_table module for storing information about the periodic table. This is via the periodic_table object which will have different methods for obtaining different information about an element.
Implemented the structure.read_gaussian user function. This will read the final structural data out of a Gaussian log file.
Improved the checking of the Structure.test_read_gaussian_strychnine system test. This now checks all the atomic information loaded.
Simple fix for the Relax_disp.test_korzhnev_2005_*_data system tests. The CPMG frequencies are now being set up in the setup_korzhnev_2005_data() method.
Added support for the NS MMQ 3-site model parameters to the lib.text.gui module. This is for the NS MMQ 3-site and NS MMQ 3-site (linear) CPMG dispersion models. This follows the tutorial for adding relaxation dispersion models at http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax.
Added the NS MMQ 3-site models to the relax_disp.select_model user function frontend. This is for the NS MMQ 3-site and NS MMQ 3-site (linear) CPMG dispersion models. This follows the tutorial for adding relaxation dispersion models at http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#The_relax_disp.select_model_user_function_front_end.
Added support for the NS MMQ 3-site models to the relax_disp.select_model user function back end. This is for the NS MMQ 3-site and NS MMQ 3-site (linear) CPMG dispersion models. This follows the tutorial for adding relaxation dispersion models at http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#The_relax_disp.select_model_user_function_back_end.
Added support for the new 3-site exchange dispersion parameters. This is for the NS MMQ 3-site and NS MMQ 3-site (linear) CPMG dispersion models. This follows the tutorial for adding relaxation dispersion models at http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Adding_support_for_the_parameters.
Removed the brackets from the NS MMQ 3-site (linear) dispersion model name.
Renamed the Relax_disp.test_ns_mmq_3site_branched system test to Relax_disp.test_ns_mmq_3site.
Fixes for the loop_parameters() dispersion function for the new NS MMQ 3-site model parameters. The new parameters were not being handled by this function.
Created the target functions for the NS MMQ 3-site models. This is for the NS MMQ 3-site and NS MMQ 3-site (linear) CPMG dispersion models. This follows the tutorial for adding relaxation dispersion models at http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#The_target_function.
Added the R_2eff calculating functions for the NS MMQ 3-site models to the relax library. This is for the NS MMQ 3-site and NS MMQ 3-site linear CPMG dispersion models. This follows the tutorial for adding relaxation dispersion models at http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#The_relax_library.
Added the NS MMQ 3-site models to the dispersion auto-analysis. This is for the NS MMQ 3-site and NS MMQ 3-site linear CPMG dispersion models. This follows the tutorial for adding relaxation dispersion models at http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#The_auto-analysis.
Added the NS MMQ 3-site models to the GUI model list. This is for the NS MMQ 3-site and NS MMQ 3-site linear CPMG dispersion models. This follows the tutorial for adding relaxation dispersion models at http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#The_GUI.
Updated the MMQ 2-site model description in the manual. The R2_DQ = R2_ZQ = R₂⁰ assumption is now explained.
Added the NS MMQ 3-site models to the relax user manual. This is for the NS MMQ 3-site and NS MMQ 3-site linear CPMG dispersion models. This follows the tutorial for adding relaxation dispersion models at http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#The_relax_manual.
Completed the MMQ 2-site documentation in the manual. The equations for the numeric evolution of SQ, ZQ and DQ data was missing.
Huge speed ups of the relaxation dispersion analysis. This is due to the removal of huge inefficiencies in the loop_point(), return_cpmg_frqs() and return_spin_lock_nu1() functions of the specific_analysis.relax_disp.disp_data module. Two new functions return_cpmg_frqs_single() and return_spin_lock_nu1_single() have been introduces to pull out the nu_CPMG and spin-lock field strengths for a given experiment and spectrometer frequency. This avoids calling the loop_exp() and loop_frq() functions from within loop_point() which itself is often called inside a loop_exp() and loop_frq() sequence.
Added the results of cpmg_fit minimisation of the cpmg_fit synthetic data for the NS MMQ 3-site model.
Fixes for the NS MMQ 3-site dispersion models - the evolution matrix is now correctly constructed.
Another fix for the NS MMQ 3-site dispersion models. The creation of the Z-matrix had a copy and paste error in that the heteronuclear chemical shift sign was negated when it should be positive. This was only in one of the two chemical shift numbers.
Loosened the chi-squared check of the Relax_disp.test_ns_mmq_3site system test to allow it to pass.
Speed up of the Relax_disp.test_ns_mmq_3site system test. The relax_disp.plot_disp_curves user function call is now skipped as it takes too long.
Renamed the 'ns_mmq_3site_branched' dispersion test data directory to 'ns_mmq_3site'.
Created the Relax_disp.test_ns_mmq_3site_linear system test and modified Relax_disp.test_ns_mmq_3site. The Relax_disp.test_ns_mmq_3site_linear system test uses the old data from the directory test_suite/shared_data/dispersion/ns_mmq_3site/, as this had k_AC = 0, now copied into the ns_mmq_3site_linear/ directory. This system test uses the NS MMQ 3-site linear model. The base data generated by cpmg_fit for the Relax_disp.test_ns_mmq_3site system test was modified so that k_AC is no longer 0, but set to 1000. This should properly test the NS MMQ 3-site model.
Renamed the MMQ 2-site model to NS MMQ 2-site. This is so that the name matches those of the NS MMQ 3-site linear and NS MMQ 3-site models.
Renamed all remaining instances of MMQ 2-site to NS MMQ 2-site. This is simply changing variable, method and module names.
Removed the MMQ 3-site branched and MMQ 3-site linear models from the to do list in the manual. These two dispersion models are now implemented.
Renamed the MQ CR72 dispersion model to MMQ CR72. The model is designed by Korzhnev et al., 2004 for proton-heteronuclear SQ, ZQ, DQ, and MQ data (or MMQ data), so the change is logical as the model is not just for MQ data.
Clean up of the NS R1rho 3-site model names in the manual. The word 'branched' has been removed and the notation now matches the NS MMQ 3-site models.
Clean up of the parameter lists in the dispersion model table of the manual.
The p_C parameter constraints are now implemented for the 3-site dispersion models. The new constraints are 0 ≤ p_C ≤ p_B.
Editing of the introduction section of the dispersion chapter of the manual.
Added the NS MMQ 3-site parameters to the optimisation section of the dispersion chapter of the manual.
Added some R_1ρ data from Dmitry Korzhnev's Fyn SH3 domain. This originates from the cpmg_fit software and is published data.
Small fix for the documentation of the relax_disp.r2eff_read* user functions. This is for both relax_disp.r2eff_read and relax_disp.r2eff_read_spin.
Created the new lib.nmr relax library module. This currently has a few simple functions for converting between ppm units and Hertz or rad/s units.
The relax_disp.spin_lock_offset user function now uses the lib.nmr module. This is for converting between ppm and rad/s units.
The relax_disp.r2eff_read_spin user function now can handle offset data in the file. If the new offset_col argument is set and disp_point_col is not, then the file being read can contain the spin-lock offset information rather than the spin-lock field strength values. This is only for R_1ρ-type data.
Implemented GUI test which caches the bug #21076 - when loading a multi-spectra NMRPipe seriesTab file through the GUI, several Error messages occur.
Large redesign of the R_2eff/R_1ρ data structures. The five indices {Ei, Si, Mi, Oi, Di} for the experiment type, the spins of the cluster, the magnetic field strengths, the pulse offsets, and the dispersion points (nu_CPMG or nu1) respectively are now much better defined. The Oi dimension is new and allows for support of R_1ρ-type data whereby both different offsets and different spin-lock field strengths have been collected. Previously only one or the other was supported, but not both together. The offset information is now included as part of the spin R_2eff/R_1ρ key, even if not set. To support this, the specific_analyses.relax_disp.disp_data module now has the new functions loop_exp_frq_offset(), loop_exp_frq_offset_point(), loop_exp_frq_offset_point_time(), loop_frq_offset(), loop_frq_offset_point_key(), loop_offset(), and loop_offset_point(). All of the {Ei, Si, Mi, Oi, Di} dispersion indices throughout the source tree have been changed to ei, si, mi,oi, and di respectively. And the time index ti has also been introduced. These changes hugely simplify the code.
The relax_disp.plot_disp_curves user function can now support 150 sets per Grace graph.
The relax_disp.plot_disp_curves user function can now support 3000 sets per Grace graph.
System test for sequence read expanded to include assertions of correct data. Work in progress for Support Request #3044 - load spins from Sparky list.
Added some more files for the Fyn SH3 R_1ρ test data. This includes the cpmg_fit input and output files, R₁ data files for relax as R₁ cannot optimised yet, and a relax script.
Added system test for reading spins from a Sparky list. Work in progress for Support Request #3044 - load spins from Sparky list.
Added interpreter.spectrum.read_spins function. Work in progress for Support Request #3044 - load spins from Sparky list.
Created the back end function for the read_spins function. Work in progress for Support Request #3044 - load spins from Sparky list.
Fix for system test. Work in progress for Support Request #3044 - load spins from Sparky list.
Extended reading of Sparky files to include residue names. Work in progress for Support Request #3044 - load spins from Sparky list.
Expanded system test and made it pass for user function spectrum.read_spins. Work in progress for Support Request #3044 - load spins from Sparky list.
Updated the GUI test to check for first ID in list. Fix for bug #21076 - When loading a multi-spectra NMRPipe seriesTab file through the GUI, several Error messages occur.
Added keyword dim to frontend function for spectrum.read_spins(). Work in progress for Support Request #3044 - load spins from Sparky list. This is associate data with the spins of up to two dimensions.
Implemented system test for reading spins from NMRPipe SeriesTab formatted file. Work in progress for Support Request #3044 - load spins from Sparky list.
Extended reading of spin residue names from NMRPipe SeriesTab formatted file. Work in progress for Support Request #3044 - load spins from Sparky list.
Modified NMRPipe SeriesTab to read residue numbers and name for two-dimensional list. Work in progress for Support Request #3044 - load spins from Sparky list.
Insert check if spin already exist before creating it. Work in progress for Support Request #3044 - load spins from Sparky list.
Issuing a warning instead of error when loading spins from Sparky list where residue names are not present. Work in progress for Support Request #3044 - load spins from Sparky list.
Issued a warning instead of error when loading spin residue names from a NMRPipe SeriesTab formatted file. Work in progress for Support Request #3044 - load spins from Sparky list.
Changed to use return_spin for testing presence of spin. Work in progress for Support Request #3044 - load spins from Sparky list.
Implemented another system test for reading NMRPipe SeriesTab files. Work in progress for Support Request #3044 - load spins from Sparky list.
Fix for issuing a warning in reading spins from a NMRPipe SeriesTab formatted file. Work in progress for Support Request #3044 - load spins from Sparky list.
Fix for issuing a warning when reading spins from a Sparky formatted file. Work in progress for Support Request #3044 - load spins from Sparky list.
Implemented system test for reading spin IDs from NMRView formatted file. Work in progress for Support Request #3044 - load spins from Sparky list.
Made reading of NMRView formatted file return the residue number as integer instead of string. Work in progress for Support Request #3044 - load spins from Sparky list.
Fix for calling the warn() function. Work in progress for Support Request #3044 - load spins from Sparky list.
Extended the error description for reading NMRView files. Work in progress for Support Request #3044 - load spins from Sparky list.
Implemented system test for reading spins from a NMRPipe SeriesTab formatted file whereby the assignments for second dimension is missing. This will be a typically export from Sparky, converted to NMRPipe format, and processed with SeriesTab. Work in progress for Support Request #3044 - load spins from Sparky list.
Fixed for reading spins from a NMRPipe SeriesTab formatted file whereby dimension 2 misses residue number and residue name. Work in progress for Support Request #3044 - load spins from Sparky list.
Expanded the warning message for a system test. Work in progress for Support Request #3044 - load spins from Sparky list.
Modified system test for reading an assignment whereby the second dimension is missing. Work in progress for Support Request #3044 - load spins from Sparky list.
If dimension 2 in a SeriesTab formatted file does not contain residue number+name, it defaults to the dimension 1. Work in progress for Support Request #3044 - load spins from Sparky list.
Implemented system test for reading spins from an XEasy file. Work in progress for Support Request #3044 - load spins from Sparky list.
Modified XEasy reading function to pass residue names back. Work in progress for Support Request #3044 - load spins from Sparky list.
Copied a SeriesTab file for the implementation of double assignments in Sparky files.
Redesign of the CPMG frequency and spin-lock field strength data structures. These now have an extra dimension for the offset so that the values are now experiment, magnetic field strength and offset dependent. If many offsets are present but are variable for each dispersion point, then this saves a lot of calculation time. This mainly affects R_1ρ-type data. To better handle this, all of the specific_analyses.relax_disp.disp_data.loop_*() functions have been modified to accept data values rather than indices.
Improved the printout of the relax_disp.r2eff_read_spin user function for the R_2eff keys.
Extended the system test for reading spins from Sparky files with empty residue name+number second dimension assignment. Work in progress for Support Request #3044 - load spins from Sparky list.
Modified the Sparky peak list for two dimensional assignment example. This will typically be the export from CcpNmr Analysis. Work in progress for Support Request #3044 - load spins from Sparky list.
Implemented a system test for using double assignments in Sparky formatted files. Work in progress for Support Request #3044 - load spins from Sparky list.
Extended reading of spins from Sparky files for up to two dimensional assignments. Work in progress for Support Request #3044 - load spins from Sparky list.
Added example of CcpNmr analysis exported Sparky file. Work in progress for Support Request #3044 - load spins from Sparky list.
Added system test for reading CcpNmr Analysis exported Sparky file. Work in progress for Support Request #3044 - load spins from Sparky list.
Modified the reading of Sparky files when exported from CcpNmr Analysis. The keyword 'Data' is not present here. Work in progress for Support Request #3044 - load spins from Sparky list.
Added a system test for using generic file for reading spins. Work in progress for Support Request #3044 - load spins from Sparky list.
Modified the generic list to also return spin information when intensity is not present. Work in progress for Support Request #3044 - load spins from Sparky list.
Added another system test for returning spins from a generic file. Work in progress for Support Request #3044 - load spins from Sparky list.
Added residue 4 to the R_2eff files for the truncated CPMG data from Flemming Hansen.
Added cpmg_fit results to the software comparison table for Flemming Hansen's CPMG data. The cpmg_fit input and log files have been added as well.
Shifted the software comparison down a directory so it can be used for all the different data.
Added system test for reading chemical shift from NMRPipe SeriesTab file. Work in progress for Support Request #3044 - load spins from Sparky list.
Implemented reading of chemical shifts from NMRPipe SeriesTab formatted files. Work in progress for Support Request #3044 - load spins from Sparky list.
Additional chemical shift reading test for SeriesTab formatted file. Work in progress for Support Request #3044 - load spins from Sparky list.
Improvements for the find_intensity_keys() dispersion analysis function. This now handles the reference point None being converted to NaN in numpy arrays and the logic is now clearer.
Changed some warnings in the dispersion analysis so they only show if R_1ρ data is loaded. This is for missing chemical shifts and R₁ data.
Increased the size of the grid search in the Relax_disp.test_m61_exp_data_to_m61 system test. This should increase the stability of this test.
Introduced the eliminate argument for the dispersion auto-analysis. This flag allows model and Monte Carlo simulation elimination to be deactivated.
Updated two dispersion scripts in the test data directories to work with the current design.
Updated more test suite scripts to call the relax_disp.cpmg_frq user function.
The CR72 and MMQ CR72 models are now classified as nested in the dispersion auto-analysis. The grid search for the MMQ CR72 model will therefore be skipped and the parameters taken from the CR72 model. This will however rarely, if ever, be used.
Fix for the relax_disp.plot_disp_curves user function. The interpolated curves now have all invalid points of 1e100 removed from the graph. This allows for reasonable graph scaling.
The LM63 and LM63 3-site models are now classified as nested in the dispersion auto-analysis. The grid search for the LM63 3-site model is therefore skipped and the starting parameters for optimisation are set to those of the optimised LM63 model.
Updated the relax results for the truncated CPMG data from Flemming Hansen. This includes the new results for the MMQ CR72 model. The analysis uses more model nesting. And the Grace plots now include the interpolation graphs (hence the plots are now bzip2 compressed).
Updated the NESSY results for the truncated CPMG data from Flemming Hansen. This now uses the data from all residues to allow for a proper error analysis so the results are comparable to all the other software.
Updated and reformatted the dispersion software comparison document.
Made a system test test pass on Mac OS 10.9.
Complete reworking of the NS R1rho 2-site dispersion model. The original code of Nikolai Skrynnikov and Martin Tollinger has been modified to match the behaviour of Dmitry Korzhnev's cpmg_fit software. The equations from Korzhnev et al., JACS 2005 (http://dx.doi.org/10.1021/ja0446855) have been used for the initial magnetisation and the R_1ρ' calculation. All equations have been added to the manual to clarify the model.
Both relax and cpmg_fit input and output files for the Fyn SH3 R_1ρ data have been added. This is for the TP02 model and NS R1rho 2-site models. The cpmg_fit results include source code modifications to show the differences between the various 'corrections'. The dispersion software comparison file has been updated to include this data and to show the cpmg_fit verses relax differences.
Updated the Relax_disp.test_tp02_data_to_ns_r1rho_2site system test. This is for the fixes of the NS R1rho 2-site dispersion model.
Added the Korzhnev 2005 R_1ρ constant time correction to the 'To do' section of the dispersion chapter of the user manual.
Removed the CR72 model for cpmg_fit from the dispersion software comparison table in the dispersion chapter of the user manual.
Removed the CR72 model for GUARDD from the dispersion software comparison table in the dispersion chapter of the user manual. This software, like cpmg_fit, only supports the MMQ CR72 model which gives slightly different results to the original CR72 model when using only SQ CPMG-type data. Hence supporting MMQ CR72 does not automatically mean that the CR72 model can be optimised.
Updated the ShereKhan error estimation technique in the dispersion software comparison table. This is for the dispersion chapter of the user manual. Adam Mazur communicated that errors are estimated using the covariance matrix in a private mail.
Large rearrangements in the dispersion chapter of the user manual. The MMQ CPMG-type experiments now follow from the SQ CPMG-type experiments, hence the R_1ρ models are now listed last.
Added a to do entry for the 3-site and N-site analytic R_1ρ models listed in Palmer and Massi 2006. This is for the 'To do' section of the dispersion chapter of the user manual.
Updated the lib.dispersion.ns_r1rho_2site module docstring to explain the origin of the equations. This includes the Korzhnev 2005 reference where the modifications come from.
Created some synthetic data for the NS R1rho 3-site linear dispersion model using cpmg_fit.
Added cpmg_fit results for the Fyn SH3 R_1ρ test suite data using the 3-site numeric solution.
Created the Relax_disp.test_ns_r1rho_3site_linear system test. This is for the NS R1rho 3-site and NS R1rho 3-site linear dispersion models. This follows the tutorial for adding relaxation dispersion models at http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#The_test_suite.
Added the NS R1rho 3-site models to the dispersion variables. This is for the NS R1rho 3-site and NS R1rho 3-site linear dispersion models. This follows the tutorial for adding relaxation dispersion models at http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Adding_the_model_to_the_list.
Added the NS R1rho 3-site models to the relax_disp.select_model user function frontend. This is for the NS R1rho 3-site and NS R1rho 3-site linear dispersion models. This follows the tutorial for adding relaxation dispersion models at http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#The_relax_disp.select_model_user_function_front_end.
Changed the order of the experiment types in the relax_disp.select_model user function frontend. The R_1ρ-type models have been shifted to the end so that the MMQ CPMG-type models are just after the SQ CPMG-type models.
Changed the 'CPMG-type' to 'SQ CPMG-type' in the relax_disp.select_model user function frontend.
Added support for the NS R1rho 3-site models to the relax_disp.select_model user function back end. This is for the NS R1rho 3-site and NS R1rho 3-site linear CPMG dispersion models. This follows the tutorial for adding relaxation dispersion models at http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#The_relax_disp.select_model_user_function_back_end.
Decreased the amount of synthetic data in the ns_r1rho_3site_linear test suite shared data directory. The number of offsets for this NS R1rho 3-site linear model synthetic data has been decreased from 81 points to 21. This is because the large quantities of data slow the test suite down too much.
Added a GUI test for reading spins from a spectrum formatted file. Work in progress for Support Request #3044 - load spins from Sparky list.
Added the GUI key 'new spectrum' to point to 'spectrum.read_spins'. Work in progress for Support Request #3044 - load spins from Sparky list.
Added the spectrum.read_spins GUI page for reading spins from a spectrum formatted file. Work in progress for Support Request #3044 - load spins from Sparky list.
Added radio button for reading spins from a spectrum formatted file. Work in progress for Support Request #3044 - load spins from Sparky list.
Further added to the GUI test for reading spins from spectrum formatted file. Work in progress for Support Request #3044 - load spins from Sparky list.
Speed up of the Relax_disp.test_ns_r1rho_3site_linear system test. Half of the data has been commented out, as too much data was being loaded for the test.
Created the target functions for the NS R1rho 3-site models. This is for the NS R1rho 3-site and NS R1rho 3-site linear dispersion models. This follows the tutorial for adding relaxation dispersion models at http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#The_target_function.
Added the R_2eff calculating functions for the NS R1rho 3-site models to the relax library. This is for the NS R1rho 3-site and NS R1rho 3-site linear dispersion models. This follows the tutorial for adding relaxation dispersion models at http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#The_relax_library.
Fix for GUI text string for the select radio button for reading spins from a spectrum formatted file. Work in progress for Support Request #3044 - load spins from Sparky list.
Bug fix for the new NS R1rho 3-site dispersion models - the Y and Z initial magnetisations were switched. This is for the NS R1rho 3-site and NS R1rho 3-site linear dispersion models. This follows the tutorial for adding relaxation dispersion models at http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Debugging.
Added cpmg_fit results for the program modified to turn off the PEAK_SHIFT flag. These are the results which should most closely match the relax results. This is for the simulated R_1ρ data for the NS R1rho 3-site linear model.
Fix for the MODEL_NS_R1RHO_3SITE_LINEAR dispersion variable. The model name was not correct.
Turned off the Δω dispersion parameter constraints for the NS R1rho 3-site models.
Added the NS R1rho 3-site models to the dispersion auto-analysis. This is for the NS R1rho 3-site and NS R1rho 3-site linear dispersion models. This follows the tutorial for adding relaxation dispersion models at http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#The_auto-analysis.
Added the NS R1rho 3-site models to the GUI model list. This is for the NS R1rho 3-site and NS R1rho 3-site linear dispersion models. This follows the tutorial for adding relaxation dispersion models at http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#The_GUI.
Removed the p_C ≤ p_B constraint from the 3-site dispersion models. This is important for the linear models where a violation of this constraint is reasonable. This has been replaced by the p_C ≤ p_A constraint.
Added the NS R1rho 3-site models to the relax user manual. This is for the NS R1rho 3-site and NS R1rho 3-site linear dispersion models. This follows the tutorial for adding relaxation dispersion models at http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#The_relax_manual.
Transposed some of the NS R1rho 3-site model evolution matrix elements. These now match the NS R1rho 2-site model.
Last fixes for the NS R1rho 3-site dispersion models. These now behave identically to the cpmg_fit program with the PEAK_SHIFT flag disabled. The tilt angle for the initial magnetisation is no longer that for the average offset but that of state A.
Fixes for swapped indices in the relaxation evolution matrix for the NS R1rho 3-site dispersion models.
Docstring fix for the lib.dispersion.ns_r1rho_3site module.
Added the Omega_A,B,C resonance offset parameter definitions to the dispersion chapter of the manual.
Updated the relax results for the synthetic data of the NS R1rho 3-site linear dispersion model.
Modified the NS R1rho 2-site dispersion model to match the NS R1rho 3-site models. The 6D evolution matrix indices have been rearranged to match the 9D matrix indices. The tilt angle for the initial magnetisation is no longer that for the average offset but that of state A, as was changed for the NS R1rho 3-site models earlier. The system test was therefore updated for the slightly different behaviour.
Updated the relax results for the Fyn SH3 R_1ρ dispersion data. This is for the recent changes to the NS R1rho 2-site dispersion model.
Updated the Relax_disp.test_ns_r1rho_3site_linear system test so it now passes. The chi-squared value is not exactly zero as there are numerical differences between relax and cpmg_fit due to different approaches being used.
Added the RMSD determined via showApod for the 69 experiments. Work in progress for Support Request #3083 - Addition of Data-set for R_1ρ analysis.
Added system test for the analysis of optimisation of the Kjaergaard et al., 2013 Off-resonance R_1ρ relaxation dispersion experiments using the DPL model. Work in progress for Support Request #3083 - Addition of Data-set for R_1ρ analysis.
Modified analysis script for example data of R_1ρ. Work in progress for Support Request #3083 - Addition of Data-set for R_1ρ analysis.
Created synthetic R_1ρ dispersion data for the NS R1rho 3-site model. This is a simple modification of the data for the NS R1rho 3-site linear model. The k_AC parameter was simply changed from 0 to 1000. The cpmg_fit software was used to create the data. Both cpmg_fit and relax results have been updated to the new model.
Created the new Relax_disp.test_ns_r1rho_3site system test. This was copied from the Relax_disp.test_ns_r1rho_3site_linear test and modified to use the new NS R1rho 3-site model synthetic data.
Fix for wrong use of relax_fit.relax_time instead of relax_disp.relax_time. Work in progress for Support Request #3044 - load spins from Sparky list.
Added the ns_r1rho_3site module to the lib.dispersion package __all__ list. This allows the unit tests to pass.
turned off a system test until the release of relax 3.1.1 is over. Work in progress for Support Request #3044 - load spins from Sparky list.
Fix for the Relax_disp.test_bug_21076_multi_col_peak_list GUI test. The peak intensity wizard is now closed at the end of the test so that subsequent tests can cleanly operate. Without closing this wizard, launching it a second time in another test will always fail.
Capitalised 'Python' in the IO redirection messages.
Epydoc docstring fix for the lib.dispersion.ns_mmq_3site.r2eff_ns_mmq_3site_sq_dq_zq() function. This allows the API to be compiled correctly.
Bug fix for the dispersion grid_search_setup() optimisation function. This function was not updated for the recent addition of the spin-lock or hard pulse offset dimension in the specific_analyses.relax_disp.disp_data module (and hence all structures used by the dispersion target functions). The loop_exp_frq_point() function call has been replaced by a loop_exp_frq_offset_point() function call to allow the R2eff model parameters to be looped over. For more details, see the thread http://thread.gmane.org/gmane.science.nmr.relax.scm/19685. This solution was mentioned at http://thread.gmane.org/gmane.science.nmr.relax.scm/19685/focus=4859.
Removed a printout from the Relax_disp.test_r1rho_kjaergaard GUI test as this is fatal for Python 3.
Python 3 fixes for the relax_disp.r2eff_read_spin user function. The check for the dispersion point column now only runs if that argument is set. In addition, the offset column is now also being checked.

Bugfixes

Fix for the sample_scripts/relax_disp/R1rho_analysis.py sample script. This was identified by Justin Lecher <jlec att gentoo doot org> in the post http://article.gmane.org/gmane.science.nmr.relax.devel/4748 (Message-ID:<52984043.3030808@gentoo.org>), or the threaded view http://thread.gmane.org/gmane.science.nmr.relax.announce/46/focus=4748. The problem was some extra commas which should not have been there.
Bug fixes for the non-functional R1rho_analysis.py relaxation dispersion sample script. This script was horribly broken, but it should now work. It can even be executed from the base relax directory or from within the sample_scripts/relax_disp/ directory and perform the full analysis (assuming write access to the relax source directory).
Fix for a number of PNG files for NESSY and Bruker icons for broken IDAT entries. This problem was identified by Justin Lecher <jlec att gentoo doot org> in the post http://article.gmane.org/gmane.science.nmr.relax.devel/4750 (Message-ID:<5298572C.5010409@gentoo.org>), or in the threaded view http://thread.gmane.org/gmane.science.nmr.relax.announce/46/focus=4750. As a result those icons are missing in the GUI. This was fixed using the pngcrush tool.
Fix for a typo in a model name in the cpmg_analysis.py relaxation dispersion sample script.
Fix for bug #21309, the R2eff dispersion model failure when peak intensity data is missing. The problem was that the check for missing data in the _calculate_r2eff() private API method was accidentally deleted in the relax_disp branch. See the commit at http://article.gmane.org/gmane.science.nmr.relax.scm/19261 and the accidental deletion at http://svn.gna.org/viewcvs/relax/branches/relax_disp/specific_analyses/relax_disp/api.py?view=diff&r1=21504&r2=21505&pathrev=21505.
Another fix for bug #21309, the R2eff dispersion model failure when peak intensity data is missing. This second problem is only for the numeric CPMG models for when all data at one magnetic field strength is missing. When the relaxation dispersion target function is being set up, the creation of the self.power data structure holding the number of CPMG blocks fails. The problem is that the relaxation time for the missing field strength is set to NaN. This is now caught using lib.float.isNaN().
Loosened a check in the Relax_disp.test_hansen_cpmg_data_missing_auto_analysis system test. This is to allow this test to pass on certain Mac OS X machines. It was reported by Troels in the post http://thread.gmane.org/gmane.science.nmr.relax.devel/4773/focus=4774.
Basic fix for the Relax_disp.test_r2eff_read_spin system test - the CPMG frequencies are now set. This was identified in the post http://thread.gmane.org/gmane.science.nmr.relax.devel/4773/focus=4774.
Fixes for the parameters in the Relax_disp.test_ns_mmq_3site system test script.
Fix for optimisation of Dr. Flemming Hansen's CPMG data to the NS CPMG 2-site star dispersion model. Fix for bug #21322 - 5x Test suite fail for version 3.1.0, reported for system CentOS 2.6.32-358.18.1.el6.x86_64. Adjusted p_A, Δω, k_ex, χ².
Fix for optimisation of the Korzhnev et al., 2005 ¹⁵N DQ CPMG data using the MMQ 2-site model. Fix for bug #21322 - 5x Test suite fail for version 3.1.0, reported for system CentOS 2.6.32-358.18.1.el6.x86_64.
Fix for optimisation of the Korzhnev et al., 2005 ¹⁵N MQ CPMG data using the MMQ 2-site model. Fix for bug #21322 - 5x Test suite fail for version 3.1.0, reported for system CentOS 2.6.32-358.18.1.el6.x86_64.
Fix for optimisation of the Korzhnev et al., 2005 ¹⁵N ZQ CPMG data using the MMQ 2-site model. Fix for bug #21322 - 5x Test suite fail for version 3.1.0, reported for system CentOS 2.6.32-358.18.1.el6.x86_64.
Fix for optimisation of all the Korzhnev et al., 2005 CPMG data using the MMQ 2-site model. Fix for bug #21322 - 5x Test suite fail for version 3.1.0, reported for system CentOS 2.6.32-358.18.1.el6.x86_64.
Fix for optimisation of Dr. Flemming Hansen's CPMG data to the NS CPMG 2-site star dispersion model. Changed so assertAlmostEqual matches 2 digits. Fix for bug #21322 - 5x Test suite fail for version 3.1.0, reported for system CentOS 2.6.32-358.18.1.el6.x86_64.
Bug fixes for the dispersion analysis when certain data sets are completely missing.
Fix for loading a seriesTab formatted intensity, and getting the ID for the following GUI elements. Fix for bug #21076 - when loading a multi-spectra NMRPipe seriesTab file through the GUI, several Error messages occur.
Fix for the relax_disp.r2eff_read_spin user function. The offsets are now converted to ppm prior to finding the R_2eff/R_1ρ key.

Links

For reference, the following links are also part of the announcement for this release:

relax 3.1.0

Description

After four years of development by numerous NMR spectroscopists, the relaxation dispersion analysis in relax is finally ready for release [Morin et al., 2014]! This support is complete and includes almost all analytic and numeric dispersion models in existence. These have been labelled as R2eff, No Rex, LM63 [Luz and Meiboom 1963], LM63 3-site [Luz and Meiboom 1963], CR72 [Carver and Richards 1972], IT99 [Ishima and Torchia 1999], TSMFK01 [Tollinger et al., 2001], NS CPMG 2-site expanded, NS CPMG 2-site 3D, NS CPMG 2-site star, M61 [Meiboom 1961], DPL94 [Davis et al., 1994], TP02 [Trott and Palmer 2002], TAP03 [Trott et al., 2003], MP05 [Miloushev and Palmer 2005], NS R1rho 2-site, MQ CR72, and MMQ 2-site, mainly named after the authors and publication date. It includes support for single, zero, double, and multiple quantum CPMG data, including combined proton-heteronuclear data, and off-resonance R_1ρ data. An automated protocol has been developed to simplify the analysis and a GUI has been designed around this auto-analysis. Calculations have been parallelised at the spin cluster and Monte Carlo simulation level for speed.

Download

The new relax versions can be downloaded from http://www.nmr-relax.com/download.html. If binary distributions are not yet available for your platform and you manage to compile the binary modules, please consider contributing these to the relax project (described in section 3.6 of the relax manual, http://www.nmr-relax.com/manual/relax_distribution_archives.html).

CHANGES file

Version 3.1.0
(28 November 2013, from /trunk)
http://svn.gna.org/svn/relax/tags/3.1.0

Features

Full support for the analysis of relaxation dispersion data in the prompt, scripting, and graphical user interfaces.
Support for single quantum (SQ), zero quantum (ZQ), double quantum (DQ), and multiple quantum (MQ) CPMG-type data.
Support for R_1ρ-type data.
Support for combined proton-heteronuclear SQ, ZQ, DQ, and MQ CPMG-type data (multiple-MQ or MMQ data).
The R2eff model - used to determine the R_2eff or R_1ρ values and errors required as the base data for all other models.
The No Rex model - the model for no chemical exchange being present.
The LM63 SQ CPMG-type analytic model - the original Luz and Meiboom 1963 2-site fast exchange equation with parameters {R₂⁰, …, φ_ex, k_ex} [Luz and Meiboom 1963].
The LM63 3-site SQ CPMG-type analytic model - the original Luz and Meiboom 1963 3-site fast exchange equation with parameters {R₂⁰, …, φ_ex,B, k_B, φ_ex,C, k_C} [Luz and Meiboom 1963].
The CR72 SQ CPMG-type analytic model - the reduced Carver and Richards 1972 2-site equation for most time scales whereby the simplification R_2A⁰ = R_2B⁰ is assumed with the parameters {R₂⁰, …, p_A, δω, k_ex} [Carver and Richards 1972].
The CR72 full SQ CPMG-type analytic model - the full Carver and Richards 1972 2-site equation for most time scales with parameters {R_2A⁰, R_2B⁰, …, p_A, δω, k_ex} [Carver and Richards 1972].
The IT99 SQ CPMG-type analytic model - the Ishima and Torchia 1999 2-site model for all time scales with p_A ≫ p_B and with parameters {R₂⁰, …, φ_ex, p_A.δω², k_ex} [Ishima and Torchia 1999].
The TSMFK01 SQ CPMG-type analytic model - the Tollinger et al., 2001 2-site very-slow exchange model for time scales within range of microsecond to second time scale with parameters are {R_2A⁰, …, δω, k_AB} [Tollinger et al., 2001].
The NS CPMG 2-site expanded SQ CPMG-type numeric model - A model for 2-site exchange expanded using Maple by Nikolai Skrynnikov (Tollinger et al., 2001) with the parameters {R₂⁰, …, p_A, δω, k_ex}.
The NS CPMG 2-site 3D SQ CPMG-type numeric model - the reduced model for 2-site exchange using 3D magnetisation vectors whereby the simplification R_2A⁰ = R_2B⁰ is assumed with the parameters {R₂⁰, …, p_A, δω, k_ex}.
The NS CPMG 2-site 3D full SQ CPMG-type numeric model - the full model for 2-site exchange using 3D magnetisation vectors with parameters {R_2A⁰, R_2B⁰, …, p_A, δω, k_ex}.
The NS CPMG 2-site star SQ CPMG-type numeric model - the reduced model for 2-site exchange using complex conjugate matrices whereby the simplification R_2A⁰ = R_2B⁰ is assumed with the parameters {R₂⁰, …, p_A, δω, k_ex}.
The NS CPMG 2-site star full SQ CPMG-type numeric model - the full model for 2-site exchange using complex conjugate matrices with parameters {R_2A⁰, R_2B⁰, …, p_A, δω, k_ex}.
The M61 R_1ρ-type analytic model - the Meiboom 1961 2-site fast exchange equation for on-resonance data with parameters {R_1ρ', …, φ_ex, k_ex} [Meiboom 1961].
The M61 skew R_1ρ-type analytic model - the Meiboom 1961 2-site equation for all time scales with p_A ≫ p_B and with parameters {R_1ρ', …, p_A, δω, k_ex} [Meiboom 1961].
The DPL94 R_1ρ-type analytic model - the Davis et al., 1994 2-site fast exchange equation extending the M61 model for off-resonance data with parameters {R_1ρ', …, φ_ex, k_ex} [Davis et al., 1994].
The TP02 R_1ρ-type analytic model - the Trott and Palmer 2002 2-site equation for all time scales with p_A ≫ p_B and with parameters {R_1ρ', …, p_A, δω, k_ex} [Trott and Palmer 2002].
The TAP03 R_1ρ-type analytic model - the Trott et al., 2003 off-resonance 2-site equation for all time scales with the weak condition p_A ≫ p_B and with parameters {R_1ρ', …, p_A, δω, k_ex} [Trott et al., 2003].
The MP05 R_1ρ-type analytic model - the Miloushev and Palmer 2005 off-resonance 2-site equation for all time scales with parameters {R_1ρ', …, p_A, δω, k_ex} [Miloushev and Palmer 2005].
The NS R1rho 2-site R_1ρ numeric model - the model for 2-site exchange using 3D magnetisation vectors with the parameters {R_1ρ', …, p_A, δω, k_ex}.
The MQ CR72 MMQ-type analytic model - the Carver and Richards 1972 2-site model for most time scales expanded for MMQ CPMG data by Korzhnev et al., 2004 with the parameters {R₂⁰, …, p_A, δω, δω_H, k_ex}.
The MMQ 2-site MMQ-type numeric model - the model for 2-site exchange whereby the simplification R_2A⁰ = R_2B⁰ is assumed with the parameters {R₂⁰, …, p_A, δω, δω_H, k_ex}.
An automated protocol for relaxation dispersion which includes sequential optimisation of the models, fixed model elimination rules to remove failed models and failed MC simulations increasing both parameter reliability and accuracy [d'Auvergne and Gooley 2006], and a final run whereby AIC model selection is used to judge statistical significance.
Additional methods to speed up the auto-analysis by skipping the grid search: Model nesting, the more complex model starts with the optimised parameters of the simpler; Model equivalence, when two models have the same parameters; And spin clustering, the analysis starts with the averaged parameter values from a completed non-clustered analysis.
Parallelisation of the dispersion analysis at the level of the spin cluster and Monte Carlo simulation for fast optimisation on computer clusters using OpenMPI.

Changes

Started to implement the framework for relaxation dispersion system tests.
Copied 'test_suite/system_tests/relax_fit.py' for relaxation dispersion.
Started to implement relaxation dispersion system tests.
Created the user_functions.relax_disp module by copying user_functions.relax_fit. This file now needs to be modified to suit the needs of relaxation dispersion.
Manually created the relax_disp user functions. This is equivalent to Seb's commit for the prompt.relax_disp module. The equivalent changes to the user_functions.relax_disp were hand edited. Added functions to select the experiment type and mathematical model used. These functions allow the user to select the experiment type (cpmg or r1rho) as well as the mathematical model to fit the data (fast or slow).
Copied the 'relax_fit.py' script to 'relax_disp.py'. This file, obviously, will need to be modified to suit the needs of the relaxation dispersion code.
Modified the script so it will test for fast-exchange curve fitting from CPMG data. Data and functions to treat it are still missing.
Added a test for CPMG data in slow-exchange and changed the name of the test for fast-exchange.
Copied the 'relax_fit.py' specific functions to 'relax_disp.py'. The code will now need many many many changes to suit the needs of relaxation dispersion.
Made a few changes towards a functional relaxation dispersion code. This includes several modifications as well as the addition of the exp_type() function.
Moved the relax_time() function to cpmg_frq() and made other small changes. Still much (!) work is needed for this code to be complete.
Renamed 'cdp.frq' to 'cdp.cpmg_frqs' so it is not confusing with the spectrometer frequency. Indeed, 'cdp.cpmg_frqs' points to the CPMG pulse train frequency (nu_cpmg).
Changed all instances of 'relax_times' to 'cpmg_frqs' and made other small changes.
Changed 'relax_time' instances to 'cpmg_frq'.
Changed the index name and description. The description might change later to be more appropriate when the code is more mature…
Included the setting of the spectrometer frequency and uncommented a few lines of code. Of course, this won't work until the sample data has been introduced and the right names for the different files be input in the system test script…
Fixed many formatting errors and made the 'relax_disp' code accessible (pipes, interpreter, etc.). These changes also include a coming back to using the C code 'math_fns/relax_fit.py' since there is still no such code associated to relaxation dispersion. This will allow working in the code without relax crashing and complaining about the lack of a C module name 'relax_disp.py'.
Added the user function cpmg_delayT() which allows setting the CPMG constant time delay T used for the analysed dataset. This follows a post at https://mail.gna.org/public/relax-devel/2009-01/msg00027.html.
Made a few changes so the cpmg_delayT() function now works.
Added the user function cpmg_frq() and added examples to the user function cpmg_delayT().
Corrected remaining frq instances to cpmg_frq when appropriate to avoid confusion and corrected a few related things in the system test script.
Made the cpmg_frq() function accept only None for the reference spectrum and corrected a typo.
Added the parameters for the slow- and fast-exchange regime.
Added the parameters for the slow- and fast-exchange regime in the function data_names().
Corrected a few formatting issues and still added parameters for the slow- and fast-exchange regime.
Corrected a few formatting issues and still added parameters for the slow- and fast-exchange regime. Formatting issues corrected were spotted by Ed in a post at https://mail.gna.org/public/relax-devel/2009-01/msg00045.html.
A bit more changes to introduce parameters for CPMG relaxation dispersion.
Introduced CPMG parameters into the function return_grace_string() and corrected formatting issues.
Introduced relaxation dispersion parameters in the function return_data_name().
Changed the default cpmg_frq value in cpmg_frq() from 0 to None.
Added a relaxation dispersion dataset in the system-test. This was kindly provided by Dr Flemming Hansen (flemming AT pound DOT med DOT utoronto DOT ca) and was previously published in Hansen, Vallurupalli & Kay (2008) J. Phys. Chem. B, 112, 5898-5904. The original format was different and was modified to better suit the way relax handles datasets. Finally, the information contained here were written in a 'readme' file placed in the same directory as the dataset itself to allow referencing and acknowledgments.
Added 'Sparky' formatted files to the system-test so the files can be input and development of the branch continued.
Changed the format of the CPMG frequency and corrected the names of some input files.
Added an unresolved file to meet the script requirements.
Copied the script for the fast-exchange regime to the slow-exchange regime.
Modified the newly copied script so it is effectively for the slow-exchange regime.
Added details to the readme file and changed the directory name where the sample data is located. The directory is now named 'dataset_1-a'. This contains data recorded at 500 MHz. Data recorded at 800 MHz will be put in a directory called 'dataset_1-b'.
Created a directory for the data recorded at 800 MHz and put a readme file explaining its origin.
Added the relaxation dispersion dataset recorded at 800 MHz in the system-test. This was kindly provided by Dr Flemming Hansen (flemming AT pound DOT med DOT utoronto DOT ca) and was previously published in Hansen, Vallurupalli & Kay (2008) J. Phys. Chem. B, 112, 5898-5904. The original format was different and two formats were made ('generic' and 'sparky'), as for the dataset recorded at 500 MHz.
Renamed the directories containing the sample datasets provided by Flemming Hansen. The names are now more obvious as to their content… This was proposed by Ed in a post at https://mail.gna.org/public/relax-devel/2009-01/msg00056.html.
Added an 'unresolved' file to the 800 MHz data and moved (and modified) some files (sequence and readme) so there is only one copy for the 500 and 800 MHz data. This prevents duplicated files.
Changed the object names so they are lower case as they should be, based on the rest of the code. Made the equivalent change in the function assemble_param_vector() to allow the system-test to go further.. This was spotted by Ed in a post at https://mail.gna.org/public/relax-devel/2009-01/msg00058.html.
Corrected capitalisation issues for param names. These were spotted by Ed in a thread starting at https://mail.gna.org/public/relax-devel/2009-01/msg00059.html.
Rearranged commands in the scripts. The experiment type and exchange regime will have to be input before the cpmg pulse train delay T.
Introduced a RelaxError when chosing 'r1rho' as experiment type as this won't be implemented now. Efforts will be concentrated on the CPMG code first, then on the R_1ρ code.
Added tests, print statements and other code to the relaxation dispersion specific functions. Tests were proposed by Ed in a post at https://mail.gna.org/public/relax-devel/2009-01/msg00065.html.
Started to implement a function for calculating the effective transversal relaxation rate (R_2eff). This follows a thread at https://mail.gna.org/public/relax-devel/2009-01/msg00067.html.
Converted the function linear_constraints() for relaxation dispersion needs.
Started to implement the scaling matrix for scaling the 'R_2eff' values. This might change in the future as other possible curve fitting parameters ('R2', 'Rex', 'k_ex', 'R_2A⁰', 'kA', 'δω') might need some scaling.
Completed the scaling matrix code. This follows a thread at https://mail.gna.org/public/relax-devel/2009-01/msg00073.html.
Imported relaxation dispersion in grace user functions.
Added a missing quote which prevented the user manual to be sconstructed. This was discussed in a thread starting at https://mail.gna.org/public/relax-devel/2009-01/msg00082.html.
Started to implement a function for reading 'R_2eff' values directly. This is as proposed in a post at https://mail.gna.org/public/relax-devel/2009-01/msg00020.html. The function does not contain code yet.
Started to put equations and references in the user function docstrings and also corrected a small typo. This was proposed by Ed in a post at https://mail.gna.org/public/relax-devel/2009-01/msg00028.html.
Corrected the way the scaling matrix is assembled. This is as proposed by Ed in a post at https://mail.gna.org/public/relax-devel/2009-01/msg00079.html. The scaling values are now based on the default values for the different parameters which were slightly modified. The only parameter for which the average is still used (as for intensities in the 'relax_fit.py' code) is 'R_2eff'.
Continued to implement the user function calc_r2eff(). This follows a discussion at https://mail.gna.org/public/relax-devel/2009-01/msg00067.html.
Copied 'test_relax_fit.py' to 'test_relax_disp.py'. This will allow the design of a few unit tests for the relaxation dispersion code.
Added two unit tests for the relaxation dispersion code and fixed errors in the corresponding code. More unit tests will be added soon to help debugging and developing.
Added two more unit tests.
One more unit test.
One more unit test for the relaxation dispersion code.
Added more unit tests and tried to debug what was uncovered by these tests. Still more work is needed for debugging…
A few fixes based on the unit tests problems.
Changed the default value for 'int_cpmg' to avoid an impossible mathematical situation: ln(0).
Fixed a bug where the 'id' argument was not set. This was proposed by Ed in a post at https://mail.gna.org/public/relax-devel/2009-01/msg00127.html.
Started to make changes for multiple field relaxation dispersion analysis. This seems necessary, so maybe we should not support single field analysis of relaxation dispersion at all. -> Kovrigin et al. (2006) JMagRes, 180: 93-104. The changes made here are only a first draft and may not work. In particular, maybe the spectrum.read_intensities(), relax_disp.cpmg_frq(), spectrum.replicated(), spectrum.error_analysis(), and deselect.read() functions will need to know the magnetic field to which the particular dataset is associated… In fact, the different datasets should be input first and their R_2eff calculated independently. In a second step, the actual relaxation dispersion curve fitting should be made with all data.
Fixed a bug which prevented the manual pdf to be compiled. The problem was caused by a ':' character in the references (after the volume number, as usual). This was changed for a '.' character. Equations were fine.. Moreover, a better formatting was done by adding ':' characters after the word 'are' before enumerations.
Fixed the unit tests. This is as proposed by Ed in a post at https://mail.gna.org/public/relax-devel/2009-01/msg00132.html.
Started to implement the reading of 'r2eff' by relax_data.read() by first writing a system test.
Updated a few dosctrings and tried to improve the system test.
Removed the obsolete function 'relax_disp.r2eff_read()'. R_2eff values will be read directly by 'relax_data.read()'.
Reordered a few functions for alphabetical reasons.
A small fix to the system test. However, is this fix the solution or is there something wrong with the reading of data (such as 'R_2eff') by relax_data.read()? Shouldn't the data, for example 'R_2eff', be available in 'cdp.mol[0].res[0].spin[0].R2eff_val[0]' or 'cdp.mol[0].res[0].spin[0].R2eff[0]' for the 1st spin of the 1st residue in the 1st molecule?
Fixed an import (as well as a few comments). This however introduces an error concerning the 'chi2' being undefined in the C module for relaxation dispersion…
Solved an issue created during the merge process concerning the 'return_data_name_doc' call. The solution is based on the code in 'specific_fns/relax_fit.py'.
Brought the relaxation dispersion branch into sync with the 1.3 line. There were many design changes within the 1.3 line that required that the old relaxation dispersion code be updated.
Fixes for the relaxation dispersion system tests. The install path is now in the status object, and not in __main__.
GPLv3 license updates for all files not found in the trunk.
Import fixes for the specific_analyses.relax_disp due to the recent trunk package layout redesign.
Made the non-API methods of the specific_analyses.relax_disp.Relax_disp class private.
Improvements for the GUI representation of the relax_disp user functions.
More import fixes for the new package layout.
Fix for the relax_data.read user function call in the Relax_disp.test_read_r2eff system test. The column numbers must be supplied.
Some more fixes to make the Relax_disp.test_read_r2eff system test pass. These are again changes needed due to the trunk now being very different.
The cpmg_frq argument of the relax_disp.cpmg_frq user function can now be None.
The cpmg_frq argument of the relax_disp.cpmg_frq user function can now be an integer as well as a float.
Updates for the relaxation dispersion system test scripts for the newer design of relax. A number of changes were required as the code was quite old.
Created the lib.dispersion.equations module. This is a translation of Sebastien Morin's C code in the old relax_disp branch.
Created a very basic initial target function class for relaxation dispersion. This code is a translation of Sebastien Morin's C code in the old relax_disp branch.
The relaxation dispersion specific analysis code now uses the Python target function rather than the C.
Fix for the Relax_disp.test_curve_fitting_cpmg_fast system test variable names.
Added the model argument to the dispersion target function class to select between different equations.
The relaxation dispersion target function class now imports the equations from lib.dispersion.equations.
The relaxation dispersion target function class raises a RelaxError when the model is not implemented.
Modified all the relaxation dispersion test data Sparky files at 800 MHz. The last three lines of the files were not properly formatted.
Converted all of the raising of RelaxErrors in the specific_analyses.relax_disp to the new standard. This is for Python 3 support.
Converted all print statements in specific_analyses.relax_disp to function calls. This is for Python 3 compatibility.
Converted the prompt unit tests for relaxation dispersion to the current relax design.
Updated the target_functions package __all__ list for the relax_disp module.
Another fix for the prompt argument unit tests of the relax_disp user functions.
Big changes to the front end of the relax_disp.select_model user function. The model strings have been changed and are now programmatically added to the user function documentation. The main text has also been redesigned. And the new model 'exp_fit' has been added which allows just the exponential curves to be fit.
Python 3 import fix for the specific_analyses.relax_disp module.
Updated the documentation in specific_analyses.relax_disp to use the user_functions package design. The user_functions.objects.Desc_container and user_functions.data.Uf_tables objects are now used to construct the relaxation dispersion documentation.
The relax_disp.select_model backend now handles the 'exp_fit' model.
Removed all aliasing of the current data pipe in specific_analyses.relax_disp as this is in __builtin__.
The specific_analyses.relax_disp module now uses the parameter list object to define parameters. This allows the now unused methods data_names(), default_value(), return_data_name(), and return_grace_string() to be deleted and their contents copied into the parameter definitions in the class __init__() method.
Alphabetical arrangement of methods in the specific_analyses.relax_disp module.
Docstring cleanups for the specific_analyses.relax_disp module.
The relaxation dispersion specific analysis now aliases API base methods for a number of methods.
Import cleanup in the specific_analyses.relax_disp module.
The relaxation dispersion specific analysis module is now using the base _data_init_spin() method. This is aliased to data_init() and replaces the old non-functional method.
Created the relax_disp.spin_lock_field user function. This is used to set the spin-lock field strength of a given R_1ρ spectrum.
Created the relax_disp.relax_time user function. This is almost a direct copy of the relax_fit.relax_time user function, but has been modernised.
Fix for the printout from the relax_disp.relax_time user function - the time is no longer divided by 1k.
Expanded the dispersion model parameters to include the exponential curve parameters.
Clean up of some of the old relax_disp user functions - many argument types are now numbers rather than floats.
Unit test fixes for the prompt relax_disp user function argument checks.
Added the specific_analyses.relax_disp module to the unit test checking of the specific API.
Big cleanup of the relaxation dispersion code to match the analysis specific API. All methods not belonging to the API have been made private. The arguments and keyword arguments for the API methods now match the API.
Completely redesigned the minimisation parts of the specific_analyses.relax_disp module. Instead of dealing with the optimisation of individual spins, groups of spins are now optimised together. This allows for the clustering analysis of relaxation dispersion. The method _block_loop() has been created to loop over spin blocks, but it currently only returns individual spins. However with the rest of the code designed to handle this loop, only this function needs to be modified to enable clustering. The method _param_num() has also been added to determine the total parameter number per spin block. The data structures sent into the Dispersion target function class have also been redesigned to handle spin blocks instead of individual spins.
Modified the relax_disp.cpmg_frq user function to match relax_disp.spin_lock_field. Both the front and back ends now use the same logic as the relax_disp.spin_lock_field user function and will allow some sanity to the analysis specific code.
The relax_disp.cpmg_frq and relax_disp.spin_lock_field user functions now create cdp.curve_count. This is an integer which indicates the number of exponential curves which are to be optimised per spin block.
The relaxation dispersion analysis specific _param_num() method now takes the number of curves into account.
Better setup checking for the relaxation dispersion specific analysis minimise() method.
Renamed cdp.curve_type to cdp.model to better explain the variable.
Fixes for the dispersion specific analysis separating R_2eff from R₂. There is one R_2eff parameter per exponential curve, but only one R₂ per model. The code now better handles this.
The dispersion specific methods now handle one R_2eff and I₀ parameter per exponential curve.
Better management of the global relaxation dispersion data. The user functions relax_disp.cpmg_frq, relax_disp.spin_lock_nu1, and relax_disp.relax_time now maintain data structures in the current data pipe of the unique frequencies, fields, and times (sorted) as well as the number of frequencies, fields, and times. This data is used by the minimise user function back end to set up the target function, and will be required by many other parts of the analysis.
The dispersion specific _assemble_param_vector() method now handles multiple R_2eff and I₀ values. These spin structures are dictionaries holding multiple values.
Created the dispersion specific _exp_curve_loop() method for looping over each exponential curve. This yields the index and key for each curve, simplifying the handling of this data.
Expanded the relax_disp.select_model user function documentation to cover R_2eff and I₀. These parameters and how they are optimised are now better described.
Updated the relaxation dispersion target function class to handle the recent changes.
First attempt at a target function for fitting exponential curves for relaxation dispersion.
Added some synthetic data to test the 'exp_fit' relaxation dispersion model fitting. These are just basic synthetic exponential curves. R_2eff and I₀ should be very easy to find.
The lib.software.sparky.read_list_intensity() function can now handle lowercase in the residue names.
Created the Relax_disp.test_exp_fit system test for checking the relaxation dispersion 'exp_fit' model.
The specific_analyses.relax_disp module is now using minfx correctly. The minfx grid search is no longer part of generic_minimise() and must be called separately.
The relax_disp function _grid_search_setup() now operates in the same way as the relax_fit code. This function originates from the 'relax_fit' specific analysis code, but that code has since evolved. The 'relax_disp' code now mimics the new code, returning lists of grid search increments and upper and lower limits.
The scaling flag is now initialised in the relaxation dispersion target function class.
Created the lib.curve_fit package and associated unit tests. This will be used for holding modules such as for exponential curve-fitting required for the relaxation dispersion analysis.
Created the new lib.curve_fit.exponential module for exponential curve-fitting. This contains the single exponential_2param_neg() function which will be used for the relaxation dispersion target functions. This is based on Sebastien Morin's function exp_2param_neg in maths_fns.exponential.c in his dormant inversion-recovery branch.
Typo fix for the new lib.curve_fit.exponential.exponential_2param_neg() function.
The relaxation dispersion func_exp_fit() target function now uses exponential_2param_neg(). This is from the lib.curve_fit.exponential module.
Fix for the relaxation dispersion specific _assemble_scaling_matrix() method. The values were all inverted - the matrix should hold values on the same order as the parameter values.
Fix for the func_exp_fit() relaxation dispersion target function. The parameter index was not correctly calculated.
The 'exp_fit' relaxation dispersion model now uses the minfx.grid sparseness argument. This is used to skip all parts of the grid search belonging to a different exponential curve or different spin. If the number of curves is N and the number of spins M, the grid size decreases from inc^(2*N*M) to (inc²)*N*M. For lots of spins and curves, this is a huge decrease.
The relaxation dispersion specific _disassemble_param_vector() method is now functional. This should allow the minimise user function to complete.
Fixes for the dispersion specific _assemble_param_vector() method. The R_2eff and I₀ spin dictionary structures are now checked for their keys before pulling the value out.
Fix for the relaxation dispersion grid search. The lower and upper bounds are no longer continually scaled with each optimisation.
Increased the speed of the Relax_disp.test_exp_fit system test by using a smaller grid search.
The relaxation dispersion target function class back_calc variable now matches the values variable. Instead of being a temporary structure which is overwritten for each spin and each exponential curve, the structure now matches the dimensions of the values variable and hence is persistent per function call. This allows external code to access the structure - for example for data back calculation in the relaxation dispersion specific analysis module.
Fixes for the dispersion specific _back_calc() method. This method still has a long way to go before it is of any use.
Created a custom base_data_loop() method for the relaxation dispersion analysis. This defines the base data as the peak intensities of a single exponential curve and yields the spin container and exponential curve key identifying the individual curves.
Activated Monte Carlo simulations for the relaxation dispersion analysis. This required a bit of work. The key parts were renaming _block_loop() to the API method model_loop() as that is exactly what the model_loop() method is supposed to do, converting a bunch of API common spin-based methods to handle dispersion clustering, and to modify existing methods from Seb's original branch to handle the base_data_loop() method. The following methods have been added or modified. _back_calc(): This method has been modified to handle clustering and the returning of peak intensities from only one exponential curve. _exp_curve_index_from_key(): This new method is used to convert exponential curve key into the corresponding index. _intensity_key(): This new method is for converting an exponential curve key and relaxation time into the corresponding intensity key. create_mc_data(): This method is now functional and handles the data from the base_data_loop() method. return_error(): This method now handles the data from the base_data_loop() method. set_selected_sim(): This new method has been modified from the common _set_selected_sim_spin() method but modified for the model_loop() method. sim_pack_data(): This method now handles the data from the base_data_loop() method. sim_return_param(): This new method has been modified from the common _sim_return_param_spin() method to suit the model_loop(). sim_return_selected(): This new method has been modified from the common _sim_return_selected_spin() method again to suit the model_loop().
Modified the Relax_disp.test_exp_fit system test to be faster and not create plots which it cannot.
The Relax_disp.test_exp_fit system test now checks some of the final results.
The relaxation dispersion parameter errors from Monte Carlo simulations are now stored. Previously MC simulations could run, but the errors were not being calculated and stored. The sim_return_param() method was empty. This method is now complete. In addition the set_error() method has been created for setting the parameter errors. And the _exp_curve_key_from_index() and _param_index_to_param_info() auxiliary methods added to facilitate data access.
Expanded the checking in the Relax_disp.test_exp_fit system test.
Converted all relaxation dispersion parameters to lowercase. This is so the variable names match the parameter names identically, avoiding problems with some of the shared methods of the specific analysis API.
The spin parameters are now set up last by the relax_disp.select_model user function back end.
Added 'spin_lock_nu1' as a dictionary type parameter of the relaxation dispersion specific analysis.
Rearrangements of the 2 system tests of Fleming Hansen's CPMG data. The system tests are now called Relax_disp.test_hansen_cpmg_data_fast_2site and Relax_disp.test_hansen_cpmg_data_slow_2site, and the system test scripts are now all in test_suite/system_tests/scripts/relax_disp/.
Created a basic initial auto-analysis script for relaxation dispersion. This currently only supports the optimisation of the 'exp_fit' diffusion model, but has all of the infrastructure set up to make it easy to add other models.
Added the relaxation dispersion module to the auto_analyses package __all__ list.
The relaxation dispersion system test class now imports the auto-analysis. This fixes an import order error.
The Relax_disp.test_exp_fit system test now uses the auto_analyses.relax_disp analysis.
Fix for the relaxation dispersion auto-analysis. The exponential fit model is now selected prior to optimisation.
Removed the relax_disp.select_model user function call from the exp_fit dispersion system test script. This is performed by the auto-analysis and not during setup.
Added testing for spin clustering to the Relax_disp.test_exp_fit system test. This includes calls to the new relax_disp.cluster user function and the checking of pipe variables holding the clustering information.
Fix for the spin ID string for the relax_disp.cluster user function. This is for the exp_fit.py relaxation dispersion system test script.
Implemented the relax_disp.cluster user function. This is for clustering spins together for a dispersion analysis.
Clustering is now enabled for relaxation dispersion. The model_loop() analysis specific API method now loops over the spin clusterings, allowing a cluster of spins to be optimised simultaneously to one set of model parameters.
Fixes for the spin clustering for relaxation dispersion. Both optimisation and Monte Carlo simulations were affected by these bugs.
Speed up of the Relax_disp.test_exp_fit system test by cutting the grid size down to 3 increments.
Expanded the write_results() method of the relaxation dispersion auto-analysis. More Grace graphs are now being produced, and the Rex file creation is now model dependent.
Fix for the relax_disp.cluster user function. The 'free spins' category is now not deleted when empty.
Created an icon set for relaxation dispersion.
Renamed the relaxation dispersion test suite data directory to 'dispersion'.
Changed the relax_disp.cpmg_frq user function id argument to spectrum_id. All the relax_disp user functions now operate with the spectrum IDs instead of experiment IDs.
The relax_disp.cpmg_delayT user function backend now uses the spectrum ID rather than experiment ID.
Expanded the relax_disp.exp_type user function to include the fixed period CPMG experiments.
The relax_disp.cpmg_delayT backend can now handle the 'cpmg fixed' experiment type.
The relax_disp.cpmg_frq user function can now handle values of None. The float function is no longer used if the value of None is encountered.
Updated the dispersion system test script for Flemming Hansen's data. This script should now be close to the final form for a relaxation dispersion analysis of CPMG data with a fixed relaxation time period.
Combined all the system test scripts of Flemming Hansen's fixed time period CPMG data. For details of this data, see http://thread.gmane.org/gmane.science.nmr.relax.devel/3790/focus=3827.
Fixes for the renaming of the relaxation dispersion test suite shared data directory.
Started to redesign how R_2eff is handled in the relaxation dispersion analysis. Instead of being part of the optimisation of the dispersion model, it will itself be the model named R2eff (converted from the 'exp_fit' model). This model will either use the calc user function to determine R_2eff when the fixed relaxation period experiment is selected, or fit exponential curves using the relax_fit C module for the variable relaxation period experiments. The R_2eff values will then be copied over for each dispersion model in the auto-analysis using the value.copy user function.
Created the relax_disp.plot_exp_curves user function. This is to be used to create 2D graphs of the exponential curves (relaxation time verses peak intensity) as the grace.write user function plots are not very nice - the curves from each spectrometer field strength and dispersion point are mixed into one curve.
The relaxation dispersion auto-analysis is now created plots of the exponential curves.
The R2eff model now works for the variable time relaxation period and exponential curve-fitting.
The relax_disp.select_model user function now checks for the compiled C module when required.
Expanded the new analysis wizard in the GUI to accommodate the relaxation dispersion auto-analysis. Now the buttons are a matrix of 4x2 with the NOE, R₁, R₂, and model-free analyses at the top and two new blank buttons have been added to the bottom. One will be used for the dispersion analysis.
Created some basic graphics for the relaxation dispersion analysis fur use in the GUI.
Added the correct sized graphic for the relaxation dispersion button in the new analysis wizard.
Created the relaxation dispersion button in the new analysis wizard.
Created the initial version of the relaxation dispersion auto-analysis GUI frame. This is built from copying lots of code from the NOE, R₁, and R₂ analyses. The dispersion specific parts will be added later.
The relaxation dispersion GUI analysis now has an element for selecting the models to be optimised.
Removed some unneeded checks in the relax_disp.exp_type user function.
Added a GUI element to the relaxation dispersion auto-analysis for selecting the experiment type.
The relax_disp.exp_type user function has been shifted to the new analysis wizard. Instead of being one of the elements on the relaxation dispersion analysis frame, it is now placed between the analysis selection page and the data pipe page of the new analysis wizard. The user function execution is delayed until the set up of the frame, just after the execution of the pipe.create user function. This will allow the frame to be set up differently for each experiment type.
Extended the tooltip for the experiment type GUI element in the relaxation dispersion frame.
Improvements to the tooltips in the relaxation dispersion analysis frame of the GUI.
Changed the peak intensity wizard for the relaxation dispersion frame to match the other analyses.
Unused import removal from the gui.analyses.auto_relax_disp module.
Missing import in the gui.analyses.auto_relax_disp module.
Added support for all the relaxation dispersion user functions in the Peak_intensity_wizard object.
Modified how the fixed time period is specified in the Flemming Hansen data system test. Instead of using relax_disp.cpmg_delayT user function, the relax_disp.relax_time user function will be used. The functionality is duplicated and relax_disp.cpmg_delayT is not needed.
Modified the Spectra_list GUI element to handle relaxation dispersion data.
The relaxation dispersion GUI analysis now uses the dispersion parts of the peak intensity elements. This includes activating the dispersion parts of the Spectra_list GUI element for displaying the spectrum ID with associated metadata and the dispersion parts of the Peak_intensity_wizard for loading the data.
The relaxation dispersion auto-analysis is now correctly executed from the GUI. The GUI data gathering is also now complete in the assemble_data() method.
Added some more module variables to specific_analyses.relax_disp for the experiment types.
The relaxation dispersion auto-analysis now performs the peak intensity error analysis. This is essential for when the GUI is used.
More Unicode characters are now used in the relaxation dispersion GUI analysis frame. The model parameter lists have also been improved.
Removed the spectrum.error_analysis user function call in the exp_fit.py dispersion system test script. This is now performed by the auto-analysis.
Fixed for the error_analysis() method of the relaxation dispersion auto-analysis. The method can now handle missing spectrometer field strength data.
More fixed for the peak intensity error analysis method of the relaxation dispersion auto-analysis. The fixed relaxation time period type experiments can now be handled.
Elimination of the relax_disp.cpmg_delayT user function. This user function is not necessary as the relax_disp.relax_time user function serves the same purpose. The use of relax_disp.relax_time instead allows for code sharing between the fixed and variable time period relaxation dispersion experiment types.
Elimination of the relax_disp.calc_r2eff user function. This user function, which is non-functional anyway, is not needed. The calculation of the R_2eff values will occur with the optimisation of the R2eff model (with a call to the calc user function for the fixed time period experiment types) so direct calculation through a specific user function is not needed.
Improvements to the GUI text subscripting in the relaxation dispersion analysis frame.
Removed the temporary relaxation dispersion SVG graphic for the GUI analysis.
Redesign of the graphic for the relaxation dispersion analysis. This is a modification of the r1.svg graphic to show roughly the graphic as in "Protein NMR Spectroscopy, Principles and Practice" by Cavanagh, Fairbrother, Palmer and Skelton.
Editing of the relaxation dispersion analysis graphic.
Added the relaxation dispersion graphic to all of the dispersion GUI user functions missing a graphic.
Redesign of the relaxation dispersion models in the relax_disp.select_model user function front-end. The models have been renamed and better defined based on the experiment type (CPMG or R_1ρ).
The relaxation dispersion scaling matrix assembly now uses lib.mathematics.round_to_next_order(). This allows the printed out I₀ values for the optimisation of the exponential curves to be easier to scale back to the real value.
The Relax_disp.test_hansen_cpmg_data_fast_2site system test now uses the R2eff model. The equivalent slow exchange system test also uses the model. This model will be used to find the R_2eff values from the fixed relaxation time period data.
Fix for some RelaxError printouts in the relaxation dispersion specific code.
The relaxation dispersion class variables for the experiment types are now used for all comparisons. This should avoid random bugs.
Fix for the calculation part of the relaxation dispersion auto-analysis. This is for the fixed relaxation period data types.
The 2D Grace plots of the exponential curves are now skipped for the fixed relaxation period data types. This is in the relaxation dispersion auto-analysis.
Started to implement the relaxation dispersion analysis specific calculate() method. This will be used to calculate the R_2eff/R_1ρ values for the fixed relaxation time period data types and is equivalent to Sebastien Morin's relax_disp.calc_r2eff user function which was deleted (see http://thread.gmane.org/gmane.science.nmr.relax.scm/17336).
Converted the specific_analyses.relax_disp module into its own package. This is to allow the code to be broken up into separate modules to simplify the analysis.
Shifted out all of the variables and dispersion data specific code into separate modules. The dispersion data private methods have been converted into functions of the specific_analyses.relax_disp.disp_data module. The package variables have also been shifted into the specific_analyses.relax_disp.variables module to avoid circular imports.
Alphabetical ordering of the functions of the specific_analyses.relax_disp.disp_data module.
Created the specific_analyses.relax_disp.disp_data.loop_all_data() function. This is to loop over all possible base relaxation dispersion data (spectrometer frequencies then dispersion points).
Updates for the dispersion user functions for the changes in specific_fns.relax_disp.
Typo fix in the new loop_all_data() function.
Created the lib.dispersion.calc_two_point_r2eff() function. This is for calculating the R_2eff/R_1ρ value for the fixed relaxation time data.
Improvements to the specific_analysis.relax_disp.disp_data module. The function loop_all_data() has been expanded to include the relaxation time period into the loop. The functions return_intensity() and return_key() have been added to return peak intensities and the key corresponding to the data returned by loop_all_data().
Fixes for some latent bugs in the specific_analyses.relax_disp.disp_data module. The checks for the CPMG-data type in a number of functions now uses the CPMG_EXP list instead of fixed strings.
Completed the relaxation dispersion calculate() method. This allows the R_2eff/R_1ρ values to be calculated for the fixed relaxation time period experiments through the calc user function.
Created a script for running a full relaxation dispersion analysis on Flemming Hansen's data. This is located in the shared data directories and is not part of the test suite as a full analysis will take far too long.
Updated the models in the script for the full relaxation dispersion analysis of Hansen's data.
Updated the backend of the relax_disp.select_model to handle the new model names.
Spun out a number of dispersion methods into the new specific_analyses.relax_disp.parameters module. This is a module of functions relating to the parameters of the relaxation dispersion models.
More spacing before the sectioning printouts in the relaxation dispersion auto-analysis.
Modified the printouts of the relax_disp.select_model user function.
Fix for the relaxation dispersion auto-analysis. The data pipes created for each model optimised are now switched to prior to any operations on the pipe.
Changed the φ_ex parameter in the LM63 model back to rex.
Changed the Grace string for the rex parameter to be φ_ex.
Converted all of the specific_analyses.relax_disp.parameters module to handle different models. The R_2eff and I₀ parameters are now only part of the R2eff model and all other standard parameters belong to all of the other models.
Shifted all of the constant relaxation dispersion variables into the specific module. All of the dispersion code now uses the variables of specific_analyses.relax_disp.variables.
Renamed the lib.dispersion.equations.fast_2site() function to r2eff_LM63(). The number of relaxation times has also been replaced by the number of dispersion points.
Added the return_cpmg_frqs() and return_spin_lock_nu1() functions to specific_analyses.relax_disp.disp_data.
Updates to the relaxation dispersion auto-analysis. The Grace plots created are now more dependent on the current model, so that dispersion curves are only created for the R2eff model. The specific_analyses.relax_disp.variables module is now also being used.
Started to redesign the relaxation dispersion target function class. The input data is now expected to be R_2eff/R_1ρ data and all mentions of exponential curves have been eliminated. The func_exp_fit() target function has been deleted as it is not used - as now the _minimise_r2eff() method in the dispersion specific analysis class is used instead. And the func_fast_2site() target function has been renamed to func_LM63().
Redesigned the optimisation code of the dispersion analysis specific class for the new target functions. This includes the assembling of R_2eff/R_1ρ values instead of peak heights, and a number of small fixes.
Shifted the LM63 dispersion model functions into the new lib.dispersion.lm63 module.
The reference spectrum is now not included when counting the number of dispersion points.
Fix for the lib.dispersion.lm63 module and parameters of zero are now gracefully handled.
Fixes for the func_LM63() dispersion target function.
Shifted the R_2eff/R_1ρ value and error assembly into specific_analyses.relax_disp.disp_data. This is in the new return_r2eff_arrays() function. The code has also been debugged and made functional.
Added support for handling missing data in the relaxation dispersion analysis. This support was mentioned in the post http://thread.gmane.org/gmane.science.nmr.relax.devel/3835.
Added a FIXME to a comment about the hardcoded Bootstrap number for relaxation dispersion.
Started to add support for Monte Carlo simulations for the relaxation dispersion models. This is for all models except R2eff. The changes are extensive but incomplete. The new functions disp_point_key_from_index() and disp_point_index_from_key() have been added to the specific_analyses.relax_disp.disp_data module, but the disp_point_index_from_key() function still needs work. The _back_calc() method of the specific_analyses.relax_disp.Relax_disp class has been redesigned, as well as base_data_loop() method and all methods which depend on it.
Updated the relaxation dispersion system tests of the Hansen CPMG data for the new models. The models are now LM63 and CR72, and the tests have been renamed to Relax_disp.test_hansen_cpmg_data_LM63 and Relax_disp.test_hansen_cpmg_data_CR72.
Update of the specific_analyses.relax_disp package docstring.
Fix for the linear constraints setup of the R2eff relaxation dispersion model. There are no constraints, so the specific_analyses.relax_disp.parameters.linear_constraints() function now returns A and b values of None.
Basic fix for the _back_calc_r2eff() relaxation dispersion method. A variable was misnamed.
Major redesign of the relaxation dispersion data model in the relax data store. The data model now revolves around the three concepts of the spectrometer frequency, the dispersion points, and the relaxation times. Peak intensity data is now handled through averaging using the new specific_analyses.relax_disp.disp_data.average_intensity() function. R_2eff/R_1ρ values are now referenced by a key generated from the spectrometer frequency and ν_CPMG frequency or ν₁ spin-lock field strength. All of the specific_analyses.relax_disp package has been standardised around these concepts. This simplifies all of the modules of the package and removes a large number of latent bugs.
A number of fixes to partly enable Monte Carlo simulations for the non R2eff dispersion models.
Finally Monte Carlo simulations for the relaxation dispersion models now work. This was a simple fix for the specific_analyses.relax_disp.parameters.param_index_to_param_info() function.
Created truncated data files of the Hansen CPMG data. This consists of residues 70 and 71 and will be used to massively speed up the system tests.
The truncated Hansen CPMG data is now in the form of Sparky peak lists.
Now all of the Hansen CPMG data is present as truncated Sparky peak lists.
Speedup for the relaxation dispersion system tests which use Flemming Hansen's CPMG data. The system test script now reads the truncated data files (of only residues 70 and 71) to minimise the time required to read the data and store it in the relax data store.
Added a script to the test suite shared data for analysing the truncated Hansen CPMG data.
Fixes for the LM63 dispersion CPMG model. The 'r2' model parameter is now an array as there is one R₂ value per magnetic field strength. And the 'rex' parameter has been renamed to 'φ_ex' and is scaled quadratically with the field strength within the optimisation target function.
Fix for the setup of the relaxation dispersion GUI analysis. The base method add_execute_relax() has been renamed to add_execute_analysis().
Added support for interfacing with Art Palmer's CPMGFit program. The two new user functions relax_disp.cpmgfit_input and relax_disp.cpmgfit_execute have been created to interface with CPMGFit. The first creates the per spin system CPMGFit input files as well as a batch script for executing CPMGFit with all the input files. The second bypasses the batch script and allows CPMGFit to be executed from within relax. This mimics the palmer and dasha user functions. The back end code is in the new specific_analyses.relax_disp.cpmgfit module.
Created the Relax_disp.test_hansen_cpmgfit_input system test. This is for checking the operation of the relax_disp.cpmgfit_input user function conversion of Flemming Hansen's CPMG R_2eff values into input files for CPMGFit. A relax state file containing the results of an analysis of an R2eff model analysis of the truncated data has been added to the test suite data to speed up the test and to check the loading of dispersion state files.
Created a directory for the results of the CPMGFit program using Hansen's truncated CPMG data. The script 'cpmgfit.py' has been added to create the input files for CPMGFit and execute the program. The input and batch files have been added to the repository as well.
Added the results from NESSY of the analysis of Flemming Hansen's truncated CPMG data. This is only for the truncated data of residues 70 and 71. All files, except for the PNG graphics, have been added to the repository. The 'summary' file has been created to hold the data from NESSY's summary tab, as this is not stored in the NESSY saved state and is permanently lost after closing NESSY.
A dispersion saved state from the prompt or script UI can now be associated with a GUI analysis.
Created the Relax_disp.test_hansen_trunc_data GUI test for checking the GUI dispersion auto-analysis. This checks the full operation of the relaxation dispersion GUI analysis, without checking the final results (to be added later).
Fixes for the change to the new spectrometer.frequency user function and associated data structures.
Removed the preview button from the file selection GUI element of the CPMGFit user functions. These are the relax_disp.cpmgfit_execute and relax_disp.cpmgfit_input user functions.
The relaxation dispersion specific code now uses the changes of the spectrometer.frequency user function. This simplifies the handling of magnetic field strength data.
More fixes to the relax_disp branch for the changes of the spectrometer.frequency user function.
Changes to the CPMGFit input files due to the new spectrometer.frequency user function.
The relax_disp.cpmgfit_execute user function now correctly calls CPMGFit. The -grid command line option has been added and the output for each spin is sent to a special output file.
Updated the input files and added the output files for the CPMGFit program with Hansen's CPMG data. This is for the data truncated to residues 70 and 71.
Fixes for the relax_disp branch for the spectrometer.frequency user function changes.
Fix for the Relax_disp.test_hansen_cpmgfit_input system test. This is for the recent spectrometer.frequency user function changes.
The specific_analyses.relax_disp.disp_data.loop_frq() function can now handle missing data. This allows the loop to yield a single value of None when the spectrometer information has not been loaded and enables R_1ρ analyses at a single field strength.
Fix for the LM63 dispersion model target function - the scaled φ_ex value is now used for the R₂.
Fixes for the relaxation dispersion auto-analysis for the LM63 model. The Rex parameter is now the φ_ex parameter.
Added printouts of the optimised parameters to the Relax_disp.test_hansen_cpmg_data_LM63 system test. This includes the conversion to the equivalent CPMGFit parameters.
Massively increased the precision of the R_2eff error analysis. The hard-coded simulation number variable is now set to 100000. This appears to be necessary for reliably reproducing results in the subsequent dispersion models.
Created the specific_analyses.relax_disp.disp_data.spin_has_frq_data() function. This is for determining if a spin has peak intensity for the given spectrometer field strength.
Updates some scripts for the spectrometer.frequency user function change.
Created a script to calculate the R_2eff rate errors extremely precisely for Hansen's CPMG data. This uses 1 million Bootstrap simulations for calculating the errors. The 'r2eff_values.bz2' is saved after deleting the spin specific r2eff_sim structures so that the file drops from 388 Mb in size to 7.3 kb.
The CPMGFit script for Hansen's CPMG data now starts with the high precision error r2eff_values.bz2 file. This ensures consistency between comparisons between relax, NESSY, CPMGFit, etc.
Removed the '_trunc' part of the nessy_results directory from the NESSY final save file.
The relaxation dispersion loop_point() function can now return the reference point. This is enabled via the skip_ref argument.
Created the relax_disp.nessy_input user function front and backends. This user function takes the data in the relax data store and creates a NESSY save file to be opened within NESSY. The backend is the new specific_analyses.relax_disp.nessy module. For the GUI frontend, graphics for icons and the wizard have been taken from the NESSY repository file pics/nessy_new.png@r1088 in the trunk.
A script has been added to create the NESSY input for Flemming Hansen's CPMG data.
Updated the NESSY results for Flemming Hansen's CPMG data for the R_2eff values with high precision errors. A file containing the log or printouts from NESSY has been added for reference.
Updated the NESSY log from the Hansen CPMG data of residue 70 to remove the NESSY errors. These were removed with the commit r1090 to the NESSY trunk.
Split up the r2eff_values.bz2 save file into the results files for each data pipe. This is for Flemming Hansen's CPMG data truncated to residues 70 and 71. This is to simplify the system tests which use this data.
Large simplification of the Relax_disp system tests using Hansen's CPMG data. Instead of calculating the R_2eff values in the test, these are read from the high error precision results files in test_suite/shared_data/dispersion/Hansen. This allows the model parameters to be consistently found and to be identical between different runs of the test.
Added a file which compares the results for the LM63 model with Hansen's CPMG data between all programs. This currently includes relax, NESSY and CPMGFit.
Added a printout to the specific_analyses.relax_disp.cpmgfit.translate_model() function.
The dispersion system test script for Hansen's CPMG data can now run stand-alone.
The log barrier constraint algorithm is now used for the relaxation dispersion optimisation. This is to allow constraints in the absence of gradient target functions. The constraints have been turned on by default in the auto-analysis.
Changed the dispersion GUI tab to use the model names from specific_analyses.relax_disp.variables.
The spectrum wizard now uses the spectrometer.frequency user function rather than frq.set. The frq.set user function is now called spectrometer.frequency.
An upper limit of 200 rad/s has been added to the linear constraints for the R₂ dispersion parameters.
Fixes for the checking in the Relax_disp.test_hansen_cpmgfit_input system test.
The relaxation dispersion auto-analysis now calls the relax_disp.plot_disp_curves user function. This user function is not implemented yet, but will be used to create plots of the dispersion curves.
Implemented a basic graph for the relax_disp.plot_disp_curves user function. This simply plots out the ν_CPMG value or spin-lock field verses the R_2eff/R_1ρ values from the experiment. The graph of the back calculated R_2eff/R_1ρ values from the model fit is still to be added.
Fix for the linear constraints for the R2eff model. The A and b matrices are no longer set to None, as this kills the auto-analysis or any analysis when constraints are turned on. Now the constraints 0 ≤ R_2eff ≤ 200 and I₀ ≥ 0 are used.
Fixes for the peak intensity loading wizard for the frq.set to spectrometer.frequency user function change.
Fixes for the backend of the relax_disp.plot_exp_curves user function. This code needed to be updated for the major changes in the relax_disp branch.
Fixes for the checks in the Relax_disp.test_exp_fit system test. The r2eff and i0 spin data structure keys are now strings.
Two class variables have been added to the dispersion auto-analysis for fast optimisation. This includes variables for the function tolerance and maximum number of iterations, and matches those of the model-free auto-analysis of the dauvergne_protocol module[d'Auvergne and Gooley, 2007][d'Auvergne and Gooley, 2008b]. These will be used to speed up the test suite.
Speed up of the system tests using Flemming Hansen's CPMG data. The grid search increments, function tolerance and maximum number of iterations have all been made looser.
Added parameter checks to the Relax_disp.test_hansen_cpmg_data_LM63 system test.
Fix for the φ_ex dispersion parameter scaling - the scaling was in the wrong direction.
Added a directory of relax results for the truncated high-precision Hansen CPMG R_2eff values. This uses the base_pipe.bz2 and r2eff_pipe.bz2 files with the high-precision R_2eff errors, and hence can be compared to the NESSY and CPMGFit results.
Added the residue :71 results to the lm63_comparison file. This is a summary of the optimisation results using the high-precision R_2eff error results for the different dispersion softwares.
Changes to the dispersion auto-analysis write_results() method. This is to output more of the dispersion parameters to text files and 2D grace plots.
Created a directory and script in preparation for the relax_disp.sherekhan_input user function.
Created the relax_disp.sherekhan_input user function. This includes an icon for the GUI, and the full front and backends.
Added a wizard graphic for the relax_disp.sherekhan_input user function.
Shifted the core of the model_loop() dispersion method into its own function. The new function specific_analyses.relax_disp.disp_data.loop_cluster() can now be used by other parts of relax. The model_loop() method now yields the data that loop_cluster() yields.
Redesign of the relax_disp.sherekhan_input user function to handle spin clustering.
Added the ShereKhan results for the high-precision R_2eff data for Hansen's CPMG data.
Converted the readme file for Flemming Hansen's CPMG data directory to uppercase.
Updated the LM63 model comparison table.
Modified the dispersion calculate() method for the R_2eff values to use the analytic equation. For the R_2eff/R_1ρ values calculated for the fixed time period dispersion experiments via the calc user function, the very slow and tedious bootstrapping approach has been replaced by the very quick direct error calculation. The two techniques produce the same results as the bootstrap simulation number approaches infinity.
Bug fix for the peak intensity error analysis in the dispersion auto-analysis. Now the error analysis is split based on the magnetic field strength. Previously the analysis was a mess with the split often being individual spectra.
The proper experiment type is now set for the Relax_disp.test_hansen_trunc_data GUI test.
Updated the relax_disp.exp_type user function to be more specific an include more experiment types.
Updated the specific_analyses.relax_disp.variables module for the relax_disp.exp_type changes.
The relax_disp.relax_time page is now always shown in the peak intensity wizard for the dispersion GUI. This number is needed for the fixed time period experiments as well to calculated the R_2eff/R_1ρ values and errors.
Fix for the dispersion auto-analysis write_results() method. The i0 parameter text file and 2D Grace file are now only produced for the R2eff model with the exponential curve base data types.
Simplified the Relax_disp.test_hansen_trunc_data GUI test. The CR72 model is now deactivated and the grid search sized decreased from the default of 21 to 4.
Big speed ups of the Relax_disp.test_hansen_trunc_data GUI test. The optimisation function tolerance and maximum number of iterations are now set to the same low precision as the system tests. This involves adding hidden variables to the dispersion GUI analysis.
Removed the data pipe name check from the Relax_disp.test_hansen_trunc_data GUI test. This makes no sense as this analysis generates a data pipe for each model (similar to the model-free analysis).
Fix for the relax_disp.exp_type call in the Relax_disp.test_exp_fit system test script.
Better formatting of the references for the dispersion analytic model equations.
Updated the relax_disp.select_model user function frontend for the CR72 dispersion model. This includes fixing the parameter list and the equations presented to the user.
Removed the commented out junk model code from the relax_disp.select_model user function frontend.
Added the CR72 model equations to the relax library. This is for the Carver and Richards 1972 2-site exchange model covering all time scales.
Initial implementation of the CR72 target function.
Import fix for the lib.dispersion.cr72 module.
Fixes to the specific_analyses.relax_disp modules to add support for the CR72 dispersion model. The parameters for the CR72 model are now both correct and correctly handled.
Fix for the spin container list of parameters for the CR72 model.
The CR72 dispersion model equations are now more robust against math domain errors. This is for the trigonometric functions which cannot handle certain input values.
Renamed the file for comparing different dispersion software with Flemming Hansen's CPMG data.
Added the initial results of the CR72 model in relax for Flemming Hansen's truncated CPMG data.
Simplified the p_A ≥ p_B constraint in the dispersion linear_constraints() function.
Fixes for the dispersion linear_constraints() function. The indices were being incorrectly handled - the i and k index should be one and the same parameter index.
Added support for the CR72 or 'Full_CPMG' model to the relax_disp.cpmgfit_input user function.
Added the results for the CR72 model optimisation in CPMGFit using Flemming Hansen's truncated CPMG data.
Added the CR72 model results to the software comparison document for Hansen's CPMG data.
Improvements for the φ_ex and δω relaxation dispersion model parameters. These are now stored with the units of ppm² and ppm respectively. The conversion to (rad/s)² and rad/s units respectively now is spin specific, allowing mixed spin types (¹H, ¹³C, ¹⁵N, etc.) to be analysed simultaneously.
Updated the relax results for Hansen's CPMG data for the recent φ_ex and δω changes.
Fixes for the CPMGFit results in the software comparison table for Hansen's CPMG data.
Fix for the grid search setup for the p_A dispersion parameter. As p_A > p_B, then the region from 0.0 to 0.5 does not need to be searched.
The back calculated R_2eff values are now stored for dispersion analysis after minimisation.
Fix for the CR72 model equation in lib.dispersion.cr72.r2eff_CR72(). The eta scaling factor was incorrect.
Updated the relax results for the truncated CPMG data from Flemming Hansen. This is for the recent fixes of the CR72 model equations. Now relax produces identical results to ShereKhan for the LM63 and CR72 models.
Created a directory for holding relaxation dispersion sample scripts.
Added the model for no chemical exchange relaxation to the dispersion analysis.
Updated the NESSY log file for its improved printouts. These printouts allow the R₂⁰ values to be accessed.
Another update of the NESSY log for the improved and more detailed printouts.
And again, another update of the NESSY log.
Added the relax results for the No Rex model.
Updated the software comparison tables for the model of no exchange. This is for Flemming Hansen's truncated CPMG data.
Fix for the Relax_disp system tests using Flemming Hansen's truncated CPMG data. The nuclear isotope is now being set.
Increased the grid size for the hansen_data.py system test script. This is needed to allow the parameters to be reliably found.
Fixes for the checks and printouts of the Relax_disp.test_hansen_cpmg_data_LM63 system test.
Updated some NESSY results in the software comparison document.
Fix for the CPMGFit batch file creation. The command line options are now correct and output is redirected to output files.
Updated the CPMGFit batch file.
Created the Relax_disp.test_hansen_cpmg_data_auto_analysis system test. This is designed to fully test the dispersion auto-analysis for CPMG-type data.
Fix for the Relax_disp.test_hansen_cpmgfit_input system test. This is for the recent CPMGFit batch file changes.
Better checking of optimisation in the Relax_disp system tests. This affects the Relax_disp.test_hansen_cpmg_data_LM63 and Relax_disp.test_hansen_cpmg_data_CR72 system tests. Instead of using the auto-analysis, these tests now set the initial parameters close to the minimum, skip the grid search, and perform a low precision optimisation to reach the minimum. This is important because the low quality grid search and optimisation can not always find the real minimum.
Created the lib.dispersion.equations.calc_two_point_r2eff_err() function. This complements the lib.dispersion.equations.calc_two_point_r2eff() function and is used by the dispersion calculate() method to abstract the mathematics.
Updated the relax_disp.select_model user function docstring for the R_2eff error analysis. This properly describes how the R_2eff/R_1ρ errors are calculated for the fixed relaxation time period experiments.
Docstring fixes for the lib.dispersion.equations module.
Expanded the number of model list variables in specific_analyses.relax_disp.variables. This is to include lists which are specific to CPMG-type and R_1ρ-type experiments.
Added the new M61 model to the specific_analyses.relax_disp.variables module. This is the Meiboom 1961 model for 2-site fast exchange for R_1ρ-type experiments.
Added the M61 model to the relax_disp.select_model user function frontend. This is the Meiboom 1961 model for 2-site fast exchange for R_1ρ-type experiments.
Added the M61 model equations to the relax library. This is for the Meiboom 1961 2-site fast exchange model for R_1ρ-type experiments.
Created the M61 2-site fast exchange dispersion model target function. This is for the Meiboom 1961 model for 2-site fast exchange for R_1ρ-type experiments. The code for the func_M61() method was copied without modification from the func_LM63() method.
Added support for the R_1ρ-type experiments to the relaxation dispersion analysis in the GUI. This involves using a different model list for these experiments compared to the CPMG-type experiments.
Updated the relaxation dispersion GUI to handle the current set of experiment types.
Fix for the Relax_disp.test_hansen_cpmg_data_auto_analysis system test. The correct model list is now being used - the R_1ρ-type experiments should not be included.
Fix for the missing import of the lib.dispersion.equations.calc_two_point_r2eff_err() function.
Added support for the M61 model to the relax_disp.select_model user function back end. This is for the Meiboom 1961 2-site fast exchange model for R_1ρ-type experiments.
Another fix for the Relax_disp.test_hansen_cpmg_data_auto_analysis system test. The correct model list is finally being used.
Fix for the lib.dispersion.equations.calc_two_point_r2eff_err() function. The variables were incorrectly named.
Added support for setting the spin isotope information in the dispersion GUI. A new Text_ctrl element has been added just after the spin system GUI element. This displays a list of all the spin isotopes currently defined and is updated after every GUI user function call. The button of the element launches the spin.isotope user function. The spin isotope information is now checked for prior to executing the GUI analysis and added to the missing list to present to the user when blocking the execution of the analysis. The dispersion GUI test has been updated to use this new element.
Added support for model selection to the relaxation dispersion specific analysis package. This involved redesigning the model_loop() method. Instead of yielding both the spin containers and the spin IDs, now only spin IDs are yielded. This is important as the model loop is used independently of the data pipes. Hence the spin containers cannot be yielded as multiple pipes are compared within the model loop. The auxiliary method _spin_ids_to_containers(spin_ids) has been added to obtain the list of spin containers from the list of spin IDs. To support model selection, the methods duplicate_data(), model_desc() and model_statistics() have been added, and model_type() aliased to the common _model_type_local() method.
Expanded the relaxation dispersion auto-analysis. A final step of model selection has been added to select between the different models for each spin cluster. This is stored in the 'final' data pipe, and its results output via the write_results() method.
The model selection technique can now be changed in the dispersion auto-analysis.
The error when selecting a non-existent model using relax_disp.select_model is now more informative.
Model selection in the dispersion auto-analysis is only performed if 2 or more models are present. Excluding the R2eff model, if only 0 or 1 models are optimised, then model selection is skipped and a warning is given. This avoids tracebacks in the model_selection user function.
Added some synthetic on-resonance R_1ρ data to the test suite. This is in the form of Sparky peak list files containing two spin systems.
Expanded the synthetic on-resonance R_1ρ test suite data. The data now consists of a full set of dispersion curves for the M61 model.
Added a reference to the synthetic on-resonance R_1ρ test suite data. The first ncyc1 data point now has a relaxation time period of zero, hence it can be used as the reference for a fixed time period experiment.
The reference spectra can now be set in the relax_disp.spin_lock_field user function. By setting the field to None, the reference spectrum for a fixed relaxation time period experiment type can now be specified. This mimics the behaviour of the relax_disp.cpmg_frq user function.
Added some error checking to the specific_analyses.relax_disp.disp_data.average_intensity() function. This is for better feedback to the user in case they have not set up their data correctly.
The relax_disp.select_model user function now operates without the spectrometer frequency being set. The special loop_frq() function is now used as this can handle missing spectrometer frequency information.
The find_intensity_keys() function can now handle the reference spectrum. This function in the specific_analyses.relax_disp.disp_data module was failing if the relaxation time period for the reference spectrum was missing. Time information shouldn't be needed for the reference, so is no longer checked.
The dispersion specific optimisation methods can now handle missing spectrometer information.
The return_index_from_frq() now handles missing frequency information. This is in the specific_analyses.relax_disp.disp_data module.
Better support for missing frequency information in the specific_analyses.relax_disp.disp_data module. This is in the return_index_from_frq() function which now returns an index of 0, and in return_r2eff_arrays() which skips calculating the frequency information.
The dispersion disassemble_param_vector() function now handles missing spectrometer information. The loop_frq() function replaces direct looping over cdp.spectrometer_frq_count.
Variable renaming in the lib.dispersion.m61 module. The variable names are now more suited to R_1ρ-type data, rather than CPMG-type data.
Fix for the M61 model target function. The spin-lock fields need to be used, not the CPMG frequencies.
Created the Relax_disp.test_r1rho_on_res_fixed_time_m61 system test. This checks the R_1ρ-type experiment with a fixed relaxation time period using the R2eff and M61 models. It uses the auto-analysis for this, and the 'r1rho_on_res' synthetic relaxation data.
Created the Relax_disp.test_r1rho_on_res_exponential_m61 system test. This is identical to the Relax_disp.test_r1rho_on_res_fixed_time_m61 system test except that the full exponential curves are used rather than the 2-point fixed time approach.
Python 3 fixes for the relaxation dispersion parameter Grace strings.
Python 3 fixes for the modules of the specific_analyses.relax_disp package.
Fix for a bug preventing the optimisation of the dispersion models.
Fixes for the file permission setting on the CMPGFit batch script. The correct file mode is now set for Unix-based systems.
Python 3 fixes for the relax_disp.cpmg_frq and relax_disp.spin_lock_field user functions. The sorting of lists with None is not supported by Python 3, so this has to be carefully handled.
Removed the grid search size check from the dispersion _grid_search_setup() method. This is performed by minfx anyway, and the code was incompatible with Python 3.
Fix for the Relax_disp.test_hansen_cpmgfit_input system test. The frequencies for the CPMGFit input files now are only written to 10 places. This is for Python 2 vs. 3 consistency.
Python 3 fix for the relax_disp.cluster user function.
Fix for the Grace plots created by the relax_disp.plot_disp_curves user function. The data set from each frequency is now a separate set in the G0 graph.
Improvements to the relax_disp.plot_disp_curves user function. The back-calculated R_2eff/R_1ρ values are now included in the plot as separate sets. In addition, the residuals have also been added to allow for a visual statistical comparison.
More improvements to the relax_disp.plot_disp_curves user function. The data sets now have labels, and the residuals have errors set to those of the R_2eff/R_1ρ data.
More improvements to the relax_disp.plot_disp_curves user function. The graph axes maximum is now set to a reasonable value for the given data.
Added the No Rex model to the relax script for optimising Flemming Hansen's CPMG data.
The isotope type is now set in the relax script for optimising Flemming Hansen's CPMG data.
Shifted the _spin_ids_to_containers() method to the disp_data.spin_ids_to_containers() function.
Fix for the relax_disp.sherekhan_input user function. The loop_cluster() function no longer returns spin containers.
Fix for the r2eff_calc.py script for calculating R_2eff values from Flemming Hansen's CPMG data.
Added a check to the dispersion specific minimise() function for the spectrometer field strength. This is essential in all dispersion models to convert between ppm and rad/s units, or ppm² and (rad/s)² for the φ_ex parameter.
The r1rho_on_res_m61.py dispersion system test script now sets the spectrometer frequency information.
Removed cdp.model as this makes no sense - a different model can be used per spin cluster. Now the variable cdp.model_type is used to identify the R2eff model. For all other dispersion models this variable is set to 'Disp'.
Added a log file for the data generation script for the r1rho_on_res dispersion data.
Fixes for the parameter checks in the system tests for the r1rho_on_res synthetic data. This includes both the Relax_disp.test_r1rho_on_res_fixed_time_m61 and Relax_disp.test_r1rho_on_res_exponential_m61 tests.
Fixes for the lib.dispersion.m61.r2eff_M61() function.
Increased the precision of the Sparky peak lists for the r1rho_on_res dispersion test data. All peak intensities are now 1000 bigger. As the values are integers in the Sparky files, the previous values were too truncated for the system tests to properly optimise and find the original parameters.
Speed up of the r1rho_on_res_m61.py system test script. The optimisation precision is now much lower. And the peak intensity errors now have been scaled by 1000 just as the base data was in the previous commit.
Improvements for the parameter checks in the system tests for the r1rho_on_res synthetic data. This includes both the Relax_disp.test_r1rho_on_res_fixed_time_m61 and Relax_disp.test_r1rho_on_res_exponential_m61 tests.
Clustering was accidentally turned off in the r1rho_on_res_m61.py system test script.
Created the specific_analyses.relax_disp.disp_data.count_frq() function. This is for determining the number of spectrometer frequencies present, even if not data has been defined.
Loosened the checks for the Relax_disp.test_hansen_cpmg_data_CR72 system test.
Completely redesigned how parameters are handled in the relaxation dispersion analyses. The key concept is that everything revolves around the new loop_parameter() function. This is a generator function which loops over the parameters of a given cluster, yielding all the information required to access the parameter. The other functions of the parameters module use loop_parameter() to sequentially handle each parameter. This allows for huge simplifications of these functions.
Fixes for the Relax_disp.test_hansen_cpmg_data_auto_analysis system test. One of the models for one spin now optimises completely and the checks have all been loosened.
Fixes for the dispersion specific model_statistics() method. This now handles spin clustering correctly.
Updated the results of relax's analysis of the truncated CPMG data from Flemming Hansen.
Updates for the model variable docstrings.
Added the M61 skew model to the specific_analyses.relax_disp.variables module. This is the Meiboom 1961 model for skewed populations (p_A ≫ p_B). This commit follows step 1 of the relaxation dispersion model addition tutorial.
Added the M61 skew model to the relax_disp.select_model user function frontend. This is the Meiboom 1961 model for skewed populations (p_A ≫ p_B). This commit follows step 2 of the relaxation dispersion model addition tutorial.
Fixes for the spacing after some equations in the relax_disp.select_model docstring.
Simplifications and comment fixes in the lib.dispersion.m61.r2eff_m61() function.
Renamed the lib.dispersion.m61.r2eff_M61() function to r1rho_M61().
Added the M61 skew model equations to the relax library. This is the Meiboom 1961 on-resonance 2-site model for skewed populations (p_A ≫ p_B). This commit follows step 3 of the relaxation dispersion model addition tutorial.
Created the M61 skew model target function. This is the Meiboom 1961 on-resonance 2-site model for skewed populations (p_A ≫ p_B). This commit follows step 4 of the relaxation dispersion model addition tutorial.
Added support for the skewed condition (p_A ≫ p_B) to the specific_analyses.relax_disp.parameters module. This is currently done by constraining p_A to be greater than 0.85.
Added support for the M61 skew model to the relax_disp.select_model user function back end. This is the Meiboom 1961 on-resonance 2-site model for skewed populations (p_A ≫ p_B). This commit follows step 6 of the relaxation dispersion model addition tutorial.
Big speeds ups of the lib.dispersion modules. Many replicated calculations have been shifted outside of the dispersion point loop, as these only need to be calculated once per function call. Some if statements have consequently been simplified.
Renamed the lib.dispersion.equations module to lib.dispersion.two_point.
Renamed the r1rho_on_res dispersion test suite data directory to r1rho_on_res_m61.
Created test data for the M61 skew R_1ρ model. This is the Meiboom 1961 on-resonance 2-site model for skewed populations (p_A ≫ p_B). This commit follows step 7 of the relaxation dispersion model addition tutorial.
Created the Relax_disp.test_r1rho_on_res_fixed_time_m61b system test. This is for the Meiboom 1961 on-resonance 2-site model for skewed populations (p_A ≫ p_B). This commit follows step 7 of the relaxation dispersion model addition tutorial.
Small simplification of the lib.dispersion.m61b module.
Fix for the specific_analyses.relax_disp.disp_data.return_value_from_frq_index() function. This cdp.spectrometer_frq_list list structure rather than the cdp.spectrometer_frq dictionary should be used.
Added a printout at the end of the optimisation of the final dispersion parameter values.
Modified the optimisation printout for better formatting.
Increased the precision of the hansen_data.py relaxation dispersion system test script. This actually speeds up the test, as the Monte Carlo simulations are significantly speed up when the CR72 model optimises to the solution.
Updates for the p_A dispersion parameter optimisation constraints. The parameter is now limited to be between p_B and 1. In the case of the limit p_A ≫ p_B, then instead the constraint is between 0.85 and 1.
Updated the Relax_disp system tests. This is for the recent precision change and constraint changes.
Fixes for the grid search for the M61 skew dispersion model. The p_A parameter search is now between 0.85 and 1.
Fixes for the func_M61b() dispersion target function. This is the Meiboom 1961 on-resonance 2-site model for skewed populations (p_A ≫ p_B).
Small changes to the r1rho_on_res_m61b dispersion test data. One R₂⁰ rate has been increased.
Completed the lib.dispersion.m61.r1rho_M61() function. Now the R₁ relaxation rate and rotating frame tilt angle are correctly handled. This is not used in the target functions as support for the R₁ and offset is not yet implemented.
Added the DPL94 model to the specific_analyses.relax_disp.variables module. This is the David, Perlman and London 1994 R_1ρ 2-site fast exchange model. This commit follows step 1 of the relaxation dispersion model addition tutorial.
Added the DPL94 model to the relax_disp.select_model user function frontend. This is the David, Perlman and London 1994 R_1ρ 2-site fast exchange model. This commit follows step 2 of the relaxation dispersion model addition tutorial.
Updates to the Relax_disp.test_r1rho_on_res_fixed_time_m61b system test.
Added the DPL94 model equations to the relax library. This is the David, Perlman and London 1994 R_1ρ 2-site fast exchange model. This commit follows step 3 of the relaxation dispersion model addition tutorial.
Created the DPL94 model target function. This is the David, Perlman and London 1994 R_1ρ 2-site fast exchange model. This commit follows step 4 of the relaxation dispersion model addition tutorial.
Added support for the DPL94 model to the relax_disp.select_model user function back end. This is the David, Perlman and London 1994 R_1ρ 2-site fast exchange model. This commit follows step 6 of the relaxation dispersion model addition tutorial.
Created the Relax_disp.test_r1rho_on_res_fixed_time_dpl94 system test. This is the David, Perlman and London 1994 R_1ρ 2-site fast exchange model. This commit follows step 7 of the relaxation dispersion model addition tutorial.
Added the IT99 model to the specific_analyses.relax_disp.variables module. This is the Ishima and Torchia 1999 2-site model for all timescales with p_A ≫ p_B. This commit follows step 1 of the relaxation dispersion model addition tutorial.
Added the IT99 model to the relax_disp.select_model user function frontend. This is the Ishima and Torchia 1999 2-site model for all timescales with p_A ≫ p_B. This commit follows step 2 of the relaxation dispersion model addition tutorial.
Updated the model lists of the dispersion analyses GUI element. This adds the IT99 CPMG-type model and the DPL94 and M61b R_1ρ-type models.
Fixes for the IT99 model description in the relax_disp.select_model user function. This is the Ishima and Torchia 1999 2-site model for all timescales with p_A ≫ p_B. This commit follows step 2 of the relaxation dispersion model addition tutorial.
Added the IT99 model equations to the relax library. This is the Ishima and Torchia 1999 2-site model for all timescales with p_A ≫ p_B. This commit follows step 3 of the relaxation dispersion model addition tutorial.
Added the it99 module to the lib.dispersion package __all__ list. This is the Ishima and Torchia 1999 2-site model for all timescales with p_A ≫ p_B. This commit follows step 3 of the relaxation dispersion model addition tutorial.
Created the IT99 model target function. This is the Ishima and Torchia 1999 2-site model for all timescales with p_A ≫ p_B. This commit follows step 4 of the relaxation dispersion model addition tutorial.
Fix for the lib.dispersion.it99 module. This is the Ishima and Torchia 1999 2-site model for all timescales with p_A ≫ p_B. This commit follows step 3 of the relaxation dispersion model addition tutorial.
Added the support for the p_A.δω² parameter 'padw2' to the dispersion specific analysis. This is needed for the Ishima and Torchia 1999 2-site model for all timescales with p_A ≫ p_B. This commit follows step 5 of the relaxation dispersion model addition tutorial.
Added support for the IT99 model to the relax_disp.select_model user function back end. This is the Ishima and Torchia 1999 2-site model for all timescales with p_A ≫ p_B. This commit follows step 6 of the relaxation dispersion model addition tutorial.
Added the support for the t_ex parameter (t_ex = 1/(2k_ex)) to the dispersion specific analysis. This is needed for the Ishima and Torchia 1999 2-site model for all timescales with p_A ≫ p_B. This commit follows step 5 of the relaxation dispersion model addition tutorial.
Added support for the IT99 model to the relax_disp.cpmgfit_input user function. This is the Ishima and Torchia 1999 2-site model for all timescales with p_A ≫ p_B.
Fix for the relax_disp.cpmgfit_input user function for when no directory is given. This was causing tracebacks.
Fix for the LM63 model for the relax_disp.cpmgfit_input user function. The grid search was incorrectly set up - the parameter is Tau, not t_ex.
Fixes for the IT99 model for the relax_disp.cpmgfit_input user function.
Changed the CPMGFit grid search options for the IT99 model in the relax_disp.cpmgfit_input user function.
Fix for the setup of the relaxation dispersion target functions for the IT99 model.
Added the relax optimisation results for the IT99 model applied to Flemming Hansen's CPMG data.
Removed an unnecessary calculation from the lib.dispersion.it99.r2eff_IT99() function.
Added the IT99 model to the software comparison table for Hansen's CPMG data. This includes only the results from relax (and possibly not fully debugged results at that).
Replaced '-' with 'N/A' if the software is missing the model. This is for the software comparison table using Flemming Hansen's CPMG data.
Updated the CPMGFit results for the IT99 model using Flemming Hansen's CPMG data.
Fixed the scaling of the parameter t_ex.
Fixes for the lib.dispersion.it99 module. This is mainly because the omega_1eff parameter was not being correctly converted from the nu_cpmg values.
Updated the relax results for Flemming Hansen's CPMG data for the IT99 model fixes.
Fixes for the relax_disp.cpmgfit_input user function for the IT99 model grid search options.
Updated the CPMGFit results for the IT99 grid search fixes of the last commit.
Basic fix for the checks of the Relax_disp.test_hansen_cpmgfit_input user function. The 't_ex' parameter is now set as 'Tau'.
Disabled the Relax_disp.test_r1rho_on_res_fixed_time_m61b system test as the M61b model is rubbish. The model cannot be properly optimised as the parameters are not independent of each other.
Fixes for the dispersion specific code. The Grace graph code of lib.software.grace no longer accepts the axis min and max arguments.
Created the Relax_disp.test_bug_20889_multi_col_peak_list system test to catch bug #20889.
Fixes for the Relax_disp.test_bug_20889_multi_col_peak_list GUI test.
Fixes for the checks of the Relax_disp.test_bug_20889_multi_col_peak_list GUI test. Intensity errors will not have been calculated yet, and the structure is called baseplane_rmsd anyway.
Fix for the Relax_disp.test_bug_20889_multi_col_peak_list GUI test. The peak intensity wizard _ok() method is now called to terminate the wizard. Otherwise this causes the subsequent GUI test which tries to access the peak intensity wizard to fail.
Created the Relax_disp.test_hansen_cpmg_data_IT99 system test. This is for testing the Ishima and Torchia 1999 2-site model for all timescales with p_A ≫ p_B. This commit follows step 7 of the relaxation dispersion model addition tutorial.
Initialised the relaxation dispersion chapter in the relax manual.
Added 600x600 pixel version of the relaxation dispersion analysis graphic. This is for use in the relax manual.
Fix for the definition of the \Ronerho LaTeX command for the relax manual.
Added EPS versions of the nessy and relax_disp 128x128 icons for the relax manual.
Added icons of all the sizes for ShereKhan.
Updated the relaxation dispersion 128x128 EPS icons to be the correct size and colour.
Updated the relaxation dispersion analysis EPS graphic to be the correct size and colour.
Copied the tutorial for adding dispersion modes to relax into the manual. This was copied from http://article.gmane.org/gmane.science.nmr.relax.devel/3907.
Editing of the tutorial for adding dispersion models in the relax manual.
Edits of the relax_disp.select_model user function docstring.
Added all of the contents of the relax_disp.select_model user function docstring to the manual.
The relaxation dispersion parameters are now defined in the main manual LaTeX file.
Added a couple of sentences about bit rot to the dispersion chapter of the relax manual. This is to the test suite part of the tutorial on adding new dispersion models.
The dispersion auto-analysis now saves the final program state before terminating.
Shifted the dispersion specific Grace plotting code into specific_analyses.relax_disp.disp_data. The private _plot_disp_curves() and _plot_exp_curves() methods of the analysis specific object are now public functions of the specific_analyses.relax_disp.disp_data module.
Removed the state.save user function calls from the relax scripts for Hansen's CPMG data.
Updated the model lists for the relax scripts for Flemming Hansen's CPMG data.
Added a sample script for the relaxation dispersion analysis of CPMG-type data.
Added a preliminary icon set for spin clustering.
The relax_disp.cluster user function GUI menu entry now uses the cluster icon.
Created a very basic GUI element for the dispersion analysis for clustering. This is simply to make this feature more obvious. The button just launches the relax_disp.cluster user function.
Modified the experiment type descriptions in the dispersion GUI.
Shifted the spin cluster GUI element to be just after the spin system GUI element. This is simply a more logical placement.
Modified the title of the dispersion auto-analysis GUI element, removing the 'Setup for' text.
Removed some unused imports from the CPMG dispersion analysis sample script.
Added the CPMG dispersion analysis sample script to the relax manual.
Epydoc docstring fixes for all of the modules of the lib.dispersion package.
Alphabetical ordering of imports.
Shifted the core of the relaxation dispersion API object into its own api module. This is to simplify the relax import cascade - by removing the code from the specific_analyses/relax_disp/__init__.py file, the import of the package no longer results in the imports of other relax modules and packages.
Expanded the modelling of dispersion data section of the relax user manual.
Expansion of the modelling of dispersion data section of the relax user manual.
The relaxation dispersion auto-analysis now outputs text and Grace files for all parameters. This is in response to bug #20917 submitted by Troels Linnet.
The Monte Carlo simulations now generate parameter errors for the relaxation dispersion analysis. The simulation index was being ignored, hence the input data was never the randomised data and all errors were zero.
Removed many decimal points from the MHz value in the Grace plots from relax_disp.plot_disp_curves.
Added support for converting between k_ex and t_ex, and p_A and p_B for the dispersion analysis. This is performed by the new specific_analyses.relax_disp.parameters.param_conversion() function. For this, most of the code from the assemble_param_vector() function has been shifted into get_value(), and most of disassemble_param_vector() into set_value(). The dispersion analysis now also has a custom sim_init_values() method to handle these parameters.
Added support for calculating auxiliary parameter errors for the dispersion analysis. This is via the monte_carlo.error_analysis user function. The errors for the parameter pairs k_ex-t_ex and p_A-p_B for the non-model parameter are now calculated as well.
Fix for the dispersion auto-analysis - p_A and p_B parameters are no longer output for the IT99 model. These are not parameters of this model.
Updated the relax results for Flemming Hansen's truncated CPMG data for all the recent changes.
Fix for bug #2091 - Suggestion for Python script for PNG/EPS/SVG conversion of grace files. Troels Linnet provided this patch, and was discovered during work on a Windows 7 system. This patch will provide a grace2images.py file in each folder where a call to specific_analyses/relax_disp/disp_data.py is called. It is called in plot_disp_curves(dir=None, force=None) and call the function lib.software.grace.script_grace2images(). The conversion script can be executed in Linux and Windows, if the PATH to xmgrace has been specified. It will look in a folder for grace files of ending *.agr and by default convert to PNG. One can also convert to EPS and SVG. Probably more options could be added, as PDF. The conversion depends on xmgrace compilation, and so PNG conversion is for fast inspection of graphs in folder, and EPS for further external conversion to PDF etc. The patch, the output file, and small script to test is attached. I miss to make the file executable in relax, so the script can be executed directly in Linux.
Mac OS X bug fix for the new analysis GUI wizard. The blank button is now using the blank_150x150.png file instead of no image, preventing nasty wxPython bugs from appearing on that system.
Fix for bug #20917. The problem is that the Grace files for each spin system are not created by the relax_disp.plot_disp_curves user function as the ':' character cannot be placed in a file name in MS Windows. All of the file name from the ':' onwards is lost. The solution is to replace each of the characters '#:@' in the spin ID string with '_'.
Another update of the relax results for Flemming Hansen's truncated CPMG data. This includes the grace2images.py script creation contributed by Troels Linnet and the change of the file name of the per-spin dispersion curves.
The value checks in the Relax_disp.test_hansen_cpmg_data_auto_analysis system test are now less precise. This is to allow the tests to pass on certain MS Windows systems.
Fix for the setting of the execute permissions on the grace2images.py scripts. The problem was identified in the post at http://thread.gmane.org/gmane.science.nmr.relax.devel/3953/focus=4000. This is within the relax_disp.plot_disp_curves user function after the grace2images.py script has been created. The commit matches the changes from trunk for the Modelfree4 batch script.
Shifted from argparse to optparse in the grace2images.py scripts from relax_disp.plot_disp_curves. This is associated with bug #20916 and the change suggested in the post http://thread.gmane.org/gmane.science.nmr.relax.devel/3953/focus=4000. The argparse module is only available from for Python 2.7.3 (the version with many Python 3 features backported) and Python ≥ 3.2. The module has been replaced with the similar optparse module as used by relax, and which available in all Python version supported by relax.
Updated the grace2images.py scripts created by the relax_disp.plot_disp_curves user function. This was discussed in bug #20916 and the change suggested in the post http://thread.gmane.org/gmane.science.nmr.relax.devel/3953/focus=4000. Improved that both small and big letters for image types can be used on the command line.
Converted the relaxation dispersion chapter of the user manual to the lstlisting environment. This matches the changes occurring within the trunk.
Added an EPS version of the 128x128 cluster icon for the user manual.
Renamed the LaTeX file for the relaxation dispersion chapter of the user manual.
Completed the script UI section of the relaxation dispersion chapter of the user manual. The sample script is now fully explained.
Added a demonstration of why the Ishima and Torchia 2005 error formula is incorrect. The script test_suite/shared_data/dispersion/error_testing/simulation.py has been added to simulate the fixed relaxation time period error propagation. This produces the test_suite/shared_data/dispersion/error_testing/error_plot.agr Grace graph. The formula, graph and a description has been added to the relax manual explaining everything.
Fix of the two-point dispersion error formula in the docs. This includes the relax_disp.select_model user function docstring and the relax manual.
Loosened a parameter check in the Relax_disp.test_hansen_cpmg_data_IT99 system test to pass on certain Linux systems.
Small edit of the legend of the relaxation dispersion figure showing the Ishima & Torchia 2005 being wrong.
Added Paul Schanda's code for the numerical solution to the Bloch-McConnell equations for 2-sites. This is specifically code which uses complex conjugate matrices. The code was submitted at http://thread.gmane.org/gmane.science.nmr.relax.devel/4132.
Made the lib.dispersion.ns_2site_star module importable in the absence of Scipy.
Polished the lib.dispersion.ns_2site_star module docstring.
Added some code missing from the lib.dispersion.ns_2site_star module. This code was accidentally not copied from http://thread.gmane.org/gmane.science.nmr.relax.devel/4132.
Significant speed ups of the lib.dispersion.ns_2site_star.r2eff_ns_2site_star() function. Replicated calculations have been minimised.
Added the NS 2-site star model to the specific_analyses.relax_disp.variables module. This is the model of the numerical solution for the 2-site Bloch-McConnell equations using complex conjugate matrices. This commit follows step 1 of the relaxation dispersion model addition tutorial.
Added the lib.dispersion.ns_2site_star module name to the package __all__ list.
Updated the lib.dispersion.ns_2site_star module with additional information from Paul Schanda. The details come from http://thread.gmane.org/gmane.science.nmr.relax.devel/4132/focus=4135. The exchange-free R₂ value parameter names have been changed to match the convention of the other lib.dispersion modules.
Added the NS 2-site star model to the relax_disp.select_model user function frontend. This is the model of the numerical solution for the 2-site Bloch-McConnell equations using complex conjugate matrices. This commit follows step 2 of the relaxation dispersion model addition tutorial.
Fix for the non-ASCII character '\xe2' in the lib.dispersion.ns_2site_star module.
Created the NS 2-site star model target function. This is the model of the numerical solution for the 2-site Bloch-McConnell equations using complex conjugate matrices. This commit follows step 4 of the relaxation dispersion model addition tutorial.
Added support for the R_2B⁰ parameter as required by the NS 2-site star model. This is the model of the numerical solution for the 2-site Bloch-McConnell equations using complex conjugate matrices. This commit follows step 5 of the relaxation dispersion model addition tutorial.
Added support for the NS 2-site star model to the relax_disp.select_model user function back end. This is the model of the numerical solution for the 2-site Bloch-McConnell equations using complex conjugate matrices. This commit follows step 6 of the relaxation dispersion model addition tutorial.
Better support for the R_2A⁰ and R_2B⁰ relaxation rate parameters in the relaxation dispersion analysis. This includes a number of fixes to allow these two parameters to be handled correctly.
Added parameter conversions to go from p_A and k_ex to k_ge and k_eg. This is for the NS 2-site star numerical model. The conversions have been added to the start of the target function to minimise mathematical operations to speed up the code.
Added the missing mpower() function as lib.linear_algebra.matrix_power.square_matrix_power(). This is needed by the lib.dispersion.ns_2site_star module. The function comes from the 'fitting_main_kex.py' file attached to comment 3 of task #7712. The mpower() function was copied and modified to suite relax's coding conventions.
Added a module docstring to lib.linear_algebra.matrix_power.
Created the lib.dispersion.ns_matrices module. This module contains a collection of functions for generating the relaxation matrices for the numerical solutions to the Bloch-McConnell equations for relaxation dispersion. The code comes from the 'fitting_main_kex.py' file attached to https://web.archive.org/web/gna.org/task/?7712#comment3.
Docstring fix for the lib.dispersion.ns_matrices.rcpmg_2d() function.
Added the functions for creating the X-axis pi-pulse rotation matrices in lib.dispersion.ns_matrices. The code comes from the 'fitting_main_kex.py' file attached to https://web.archive.org/web/gna.org/task/?7712#comment3.
Huge amounts of documentation added to the lib.dispersion.ns_2site_star module. This comes from Paul Schanda's post at http://thread.gmane.org/gmane.science.nmr.relax.devel/4132/focus=4152
Spacing fixes for the lib.dispersion.ns_2site_star module as determined by the 2to3 program. This is the Python 2 to 3 conversion program.
Docstring fix for the lib.dispersion.ns_2site_star.r2eff_ns_2site_star() function.
Comment updates in the lib.dispersion.ns_2site_star module.
Completed the conversion of the ground and excited states (G, E) to the A and B states. This follows from http://thread.gmane.org/gmane.science.nmr.relax.devel/4132/focus=4154.
Fixes for the construction of the complex conjugate matrix in lib.dispersion.ns_2site_star.
The chemical shift difference is now passed into lib.dispersion.ns_2site_star. This is currently set to the fA parameter, though it is not yet clear if this is correct.
Basic fix for the lib.linear_algebra.matrix_power.square_matrix_power() function.
The fixed relaxation time period is now sent into the NS 2-site star dispersion model.
Fix for the state G+E to A+B conversion in lib.dispersion.ns_2site_star.
The NS 2-site star model is now more robust against math domain failures. This includes the failure of the logarithmic of zero matrices.
Speed ups of the NS 2-site star dispersion model optimisation. The relaxation and magnitisation data structures are now initialised with the target function initialisation, rather than being created at each target function call. The Rex and M0 matrices are now updated at the base of the target function rather than in the lib.dispersion.ns_2site_star module to minimise the number of mathematical operations per target function call. And the M0 matrix has changed shape and a dot product is used in lib.dispersion.ns_2site_star to create Moft instead.
Shifted to using the faster numpy.linalg.matrix_power() function in lib.dispersion.ns_2site_star. This was originally using the lib.linear_algebra.matrix_power.square_matrix_power() function, however the numpy equivalent is faster.
More speed ups of the NS 2-site star dispersion model. A number of calculations have been shifted to the target function initialisation code, avoiding unnecessary repetitive mathematical operations.
Improvement of the error handling in the NS 2-site star model. The fA and p_B parameters are no longer being checked. Instead a Mgx value of 0.0 is being checked for. This catches additional problems. And now instead of the R_2eff value being set to zero, it is set to 1e⁹⁹. This is because log of zero is -inf, and then multiplied by a negative constant gives positive inf.
Docstring completion for lib.dispersion.ns_2site_star.r2eff_ns_2site_star(). Epydoc text was missing for some of the function arguments.
Changed 'numerical integration' to 'numerical solutions' in the dispersion chapter of the manual.
Reworked the dispersion chapter of the manual for the recent support of numerical models. This includes better sectioning and section labelling and referencing, and the addition of the NS 2-site star numerical model. The model and parameter tables have been updated as well.
Added the NS 2-site star red model to the specific_analyses.relax_disp.variables module. This is the model of the numerical solution for the 2-site Bloch-McConnell equations using complex conjugate matrices, whereby the simplification R_2A⁰ = R_2B⁰ is assumed. This commit follows step 1 of the relaxation dispersion model addition tutorial.
Rewrote the relax_disp.select_model user function documentation. All of the detailed model information has been removed as it is now in the relax user manual. The model lists have been modified to match the analytic-numeric sectioning of the manual.
Added the NS 2-site star red model to the relax_disp.select_model user function frontend. This is the model of the numerical solution for the 2-site Bloch-McConnell equations using complex conjugate matrices, whereby the simplification R_2A⁰ = R_2B⁰ is assumed. This commit follows step 2 of the relaxation dispersion model addition tutorial.
Docstring fix for the lib.dispersion.ns_2site_star.r2eff_ns_2site_star() function.
Created the NS 2-site star red model target function. This is the model of the numerical solution for the 2-site Bloch-McConnell equations using complex conjugate matrices, whereby the simplification R_2A⁰ = R_2B⁰ is assumed. The code in common with the NS 2-site star model has been shifted into the new calc_ns_2site_star_chi2() method. This commit follows step 4 of the relaxation dispersion model addition tutorial.
Added support for the NS 2-site star red model to the relax_disp.select_model user function back end. This is the model of the numerical solution for the 2-site Bloch-McConnell equations using complex conjugate matrices, whereby the simplification R_2A⁰ = R_2B⁰ is assumed. This commit follows step 6 of the relaxation dispersion model addition tutorial.
Added the NS 2-site star red model to the relax user manual. This is the model of the numerical solution for the 2-site Bloch-McConnell equations using complex conjugate matrices, whereby the simplification R_2A⁰ = R_2B⁰ is assumed. This commit follows step 2 of the relaxation dispersion model addition tutorial.
Fix for the Monte Carlo simulations for the numeric dispersion models. The back-calculation method was not correctly initialising the target function class.
Added the CR72 red model to the specific_analyses.relax_disp.variables module. This is the Carver and Richards 1972 analytic model with the simplification R_2A⁰ = R_2B⁰. The current CR72 makes the same assumption, but that model will be expanded to support R_2A⁰ and R_2B⁰ later. This commit follows step 1 of the relaxation dispersion model addition tutorial.
Added the CR72 red model to the relax_disp.select_model user function frontend. This is the Carver and Richards 1972 analytic model with the simplification R_2A⁰ = R_2B⁰. The current CR72 makes the same assumption, but that model will be expanded to support R_2A⁰ and R_2B⁰ later. This commit follows step 2 of the relaxation dispersion model addition tutorial.
Created the CR72 red model target function. This is the Carver and Richards 1972 analytic model with the simplification R_2A⁰ = R_2B⁰. The current CR72 makes the same assumption, but that model will be expanded to support R_2A⁰ and R_2B⁰ later. The code in common with the CR72 model has been shifted into the new calc_CR72_chi2() method. This commit follows step 4 of the relaxation dispersion model addition tutorial.
Added support for the CR72 red model to the relax_disp.select_model user function back end. This is the Carver and Richards 1972 analytic model with the simplification R_2A⁰ = R_2B⁰. The current CR72 makes the same assumption, but that model will be expanded to support R_2A⁰ and R_2B⁰ later. This commit follows step 6 of the relaxation dispersion model addition tutorial.
Added the CR72 red model to the relax user manual. This is the Carver and Richards 1972 analytic model with the simplification R_2A⁰ = R_2B⁰. The current CR72 makes the same assumption, but that model will be expanded to support R_2A⁰ and R_2B⁰ later. This commit follows step 2 of the relaxation dispersion model addition tutorial.
LaTeX improvements for the NS 2-site star red model section of the dispersion chapter of the manual.
Expanded the CR72 model to handle both the R_2A⁰ and R_2B⁰ parameters. The CR72 red model now functions as the old CR72 model where R_2A⁰ = R_2B⁰ = R₂⁰. All parts of the code have been modified. The lib.dispersion.cr72.r2eff_CR72() function has been expanded to support the full Carver and Richards 1972 equations, dropping back to the simplified form if R_2A⁰ = R_2B⁰.
Fix for the dispersion specific loop_parameters() method for the R_2A⁰ and R_2B⁰ parameters. The frequency index is now correctly returned for these and the R₂⁰ parameter.
Better printouts of the R_2A⁰ and R_2B⁰ parameters at the end of minimisation.
Documentation fix for the lib.dispersion.cr72 module.
Small speed up for the lib.dispersion.cr72 module for the R_2A⁰ != R_2B⁰ case. Replicated calculations have been minimised.
Added support for model nesting in the relaxation dispersion auto-analysis. This involves copying the parameters from the simpler nested model rather than performing a full grid search. This is currently used to handle all models with R_2A⁰ and R_2B⁰ parameters where a simpler model with the single R₂⁰ parameter is optimised first.
Improvements for the write_results() method of the dispersion auto-analysis. The parameter value and Grace files are now correctly created for all the recent models.
Fix for the Relax_disp.test_hansen_cpmg_data_auto_analysis system test for model name change. This is for the change from the CR72 model to CR72 red model.
Added the NS 2-site model to the specific_analyses.relax_disp.variables module. This is the model of the numerical solution for the 2-site Bloch-McConnell equations. It originates as optimization function number 1 from the fitting_main_kex.py script from Mathilde Lescanne, Paul Schanda, and Dominique Marion (see http://thread.gmane.org/gmane.science.nmr.relax.devel/4138, https://web.archive.org/web/gna.org/task/?7712#comment2 and https://gna.org/support/download.php?file_id=18262). This commit follows step 1 of the relaxation dispersion model addition tutorial.
Added the NS 2-site model to the relax_disp.select_model user function frontend. This is the model of the numerical solution for the 2-site Bloch-McConnell equations. It originates as optimization function number 1 from the fitting_main_kex.py script from Mathilde Lescanne, Paul Schanda, and Dominique Marion (see http://thread.gmane.org/gmane.science.nmr.relax.devel/4138, https://web.archive.org/web/gna.org/task/?7712#comment2 and https://gna.org/support/download.php?file_id=18262). This commit follows step 2 of the relaxation dispersion model addition tutorial.
Added the NS 2-site R_2eff calculating function to the relax library. This is the model of the numerical solution for the 2-site Bloch-McConnell equations. It originates as optimization function number 1 from the fitting_main_kex.py script from Mathilde Lescanne, Paul Schanda, and Dominique Marion (see http://thread.gmane.org/gmane.science.nmr.relax.devel/4138, https://web.archive.org/web/gna.org/task/?7712#comment2 and https://gna.org/support/download.php?file_id=18262). This commit follows step 3 of the relaxation dispersion model addition tutorial.
Updates and fixes for the lib.dispersion.ns_2site module. The function has been renamed, and the R₁ arguments default to 0.0. The flip angle for the from the pulse.
Created the NS 2-site model target function. This is the model of the numerical solution for the 2-site Bloch-McConnell equations. It originates as optimization function number 1 from the fitting_main_kex.py script from Mathilde Lescanne, Paul Schanda, and Dominique Marion (see http://thread.gmane.org/gmane.science.nmr.relax.devel/4138, https://web.archive.org/web/gna.org/task/?7712#comment2 and https://gna.org/support/download.php?file_id=18262). This commit follows step 4 of the relaxation dispersion model addition tutorial.
Converted the NS 2-site model to NS 2-site 3D to be more specific. This might change again in the future.
Added support for the NS 2-site 3D model to the relax_disp.select_model user function back end. This is the model of the numerical solution for the 2-site Bloch-McConnell equations. It originates as optimization function number 1 from the fitting_main_kex.py script from Mathilde Lescanne, Paul Schanda, and Dominique Marion (see http://thread.gmane.org/gmane.science.nmr.relax.devel/4138, https://web.archive.org/web/gna.org/task/?7712#comment2 and https://gna.org/support/download.php?file_id=18262). This commit follows step 6 of the relaxation dispersion model addition tutorial.
Lots of fixes for the relaxation dispersion target function module for the NS 2-site 3D model.
Improvements to the nesting() method of the relaxation dispersion auto-analysis. The use of the parameters of the simpler model in a nested pair now only works if the simpler model is in the model list.
Converted the pi-pulse propagator matrices to numpy array format. This is to enable the use of the much faster numpy.dot() function for performing the dot products.
Speed ups for the NS 2-site 3D model. The pi-pulse propagator is created only once upon target function initialisation rather than for each function call, each spin cluster, each magnetic field strength, each dispersion point, and each CPMG block.
Modified the df, fA, and fB parameters to match the relax omega conventions of δω, wA, and wB. This follows from Paul Schanda's confirmation at http://thread.gmane.org/gmane.science.nmr.relax.devel/4132/focus=4159.
Speed up for the lib.dispersion.ns_matrices.rcpmg_3d() function. The p_A and p_B parameters are now sent into the function rather than being recreated by the function.
More changes to the numerical solution dispersion code to match relax's conventions. This includes the changes of df->δω, fA->wA, fB->wB, and Mgx->Mx.
Added the NS 2-site 3D red model to the specific_analyses.relax_disp.variables module. This is the NS 2-site 3D model with R_2A⁰ = R_2B⁰ = R₂⁰. This commit follows step 1 of the relaxation dispersion model addition tutorial.
Added the NS 2-site 3D red model to the relax_disp.select_model user function frontend. This is the NS 2-site 3D model with R_2A⁰ = R_2B⁰ = R₂⁰. This commit follows step 2 of the relaxation dispersion model addition tutorial.
Created the NS 2-site 3D red model target function. This is the NS 2-site 3D model with R_2A⁰ = R_2B⁰ = R₂⁰. This commit follows step 4 of the relaxation dispersion model addition tutorial.
Added support for the NS 2-site 3D red model to the relax_disp.select_model user function back end. This is the NS 2-site 3D model with R_2A⁰ = R_2B⁰ = R₂⁰. This commit follows step 6 of the relaxation dispersion model addition tutorial.
Updated all of the numerical model sections of the dispersion chapter of the manual. This includes additions for the NS 2-site 3D and NS 2-site 3D red models.
Updated the NS 2-site 3D and NS 2-site 3D red models in the dispersion chapter of the relax manual. The models are now included in the tables and in the introduction.
Added support for nesting to the relaxation dispersion auto-analysis for the 'NS 2-site 3D*' models.
Added the NS 2-site expanded model to the specific_analyses.relax_disp.variables module. This is the numerical model for the 2-site Bloch-McConnell equations expanded using Maple by Nikolai Skrynnikov. This commit follows step 1 of the relaxation dispersion model addition tutorial.
Added the NS 2-site expanded model to the relax_disp.select_model user function frontend. This is the numerical model for the 2-site Bloch-McConnell equations expanded using Maple by Nikolai Skrynnikov. This commit follows step 2 of the relaxation dispersion model addition tutorial.
Added the NS 2-site expanded R_2eff calculating function to the relax library. This is the numerical model for the 2-site Bloch-McConnell equations expanded using Maple by Nikolai Skrynnikov. It originates as optimization function number 5 from the fitting_main_kex.py script from Mathilde Lescanne, Paul Schanda, and Dominique Marion (see http://thread.gmane.org/gmane.science.nmr.relax.devel/4138, https://web.archive.org/web/gna.org/task/?7712#comment2 and https://gna.org/support/download.php?file_id=18262). This commit follows step 3 of the relaxation dispersion model addition tutorial.
Fix for the lib.dispersion.ns_2site_expanded.r2eff_ns_2site_expanded() function. The pg variable should have been p_A and it needs to be sent into the function.
Created the NS 2-site expanded model target function. This is the numerical model for the 2-site Bloch-McConnell equations expanded using Maple by Nikolai Skrynnikov. It originates as optimization function number 5 from the fitting_main_kex.py script from Mathilde Lescanne, Paul Schanda, and Dominique Marion (see http://thread.gmane.org/gmane.science.nmr.relax.devel/4138, https://web.archive.org/web/gna.org/task/?7712#comment2 and https://gna.org/support/download.php?file_id=18262). This commit follows step 4 of the relaxation dispersion model addition tutorial.
Added support for the NS 2-site expanded model to the relax_disp.select_model user function back end. This is the numerical model for the 2-site Bloch-McConnell equations expanded using Maple by Nikolai Skrynnikov. It originates as optimization function number 5 from the fitting_main_kex.py script from Mathilde Lescanne, Paul Schanda, and Dominique Marion (see http://thread.gmane.org/gmane.science.nmr.relax.devel/4138, https://web.archive.org/web/gna.org/task/?7712#comment2 and https://gna.org/support/download.php?file_id=18262). This commit follows step 6 of the relaxation dispersion model addition tutorial.
Fix for the relax_disp.select_model user function for the NS 2-site expanded model. There is only one R₂⁰ parameter as R_2A⁰ = R_2B⁰ in this model.
Added the NS 2-site expanded model to the relax user manual. This is the numerical model for the 2-site Bloch-McConnell equations expanded using Maple by Nikolai Skrynnikov. It originates as optimization function number 5 from the fitting_main_kex.py script from Mathilde Lescanne, Paul Schanda, and Dominique Marion (see http://thread.gmane.org/gmane.science.nmr.relax.devel/4138, https://web.archive.org/web/gna.org/task/?7712#comment2 and https://gna.org/support/download.php?file_id=18262). This commit follows step 2 of the relaxation dispersion model addition tutorial.
Large renaming of the relaxation dispersion models. This includes both the analytic and numerical models. All of the models with separate R_2A⁰ and R_2B⁰ parameters now have ' full' added to the end of the model name. And all of the corresponding reduced models whereby R_2A⁰ = R_2B⁰ = R₂⁰ have had the trailing ' red' removed. All descriptions and variable names have been updated to match.
Updated the dispersion auto-analysis write_results() method for the recent model changes.
Import fix for the NS 2-site expanded dispersion model target function.
Fix for the lib.dispersion.ns_2site_expanded module for the missing sqrt() function import.
Simplified the test_hansen_cpmg_data_*() system tests by shifting most shared code into setup_hansen_cpmg_data().
Created the Relax_disp.test_hansen_cpmg_data_CR72_full system test for checking the CR72 full model.
Expanded the dispersion target function class docstring to include all current dispersion models.
Updated the parameter checks in the Relax_disp.test_hansen_cpmg_data_CR72_full system test.
Fixes for all of the definitions of the k_AB and k_BA exchange parameters. These were inverted in all parts of relax. The changes only affect the numerical dispersion models.
Created the Relax_disp.test_hansen_cpmg_data_ns_2site_3D system test. This checks the NS 2-site 3D numerical dispersion model against some truncated CPMG data from Flemming Hansen.
Created the Relax_disp.test_hansen_cpmg_data_ns_2site_3D_full system test. This checks the NS 2-site 3D full numerical dispersion model against some truncated CPMG data from Flemming Hansen. The parameter checks have not been updated as there appears to be a bug.
Created system tests for the rest of the numerical dispersion models. These include Relax_disp.test_hansen_cpmg_data_ns_2site_expanded, Relax_disp.test_hansen_cpmg_data_ns_2site_star and Relax_disp.test_hansen_cpmg_data_ns_2site_star_full. This checks the NS 2-site expanded, NS 2-site star, and NS 2-site star full numerical dispersion models against some truncated CPMG data from Flemming Hansen. The parameter checks have not been updated for the NS 2-site expanded and NS 2-site star full models as there appears to be bugs.
Fixes for the Relax_disp.test_hansen_cpmg_data_auto_analysis system test. The checks for the CR72 red model are now against the CR72 model. And the models optimised only now include No Rex, LM63, CR72, and IT99, massively speeding up the test.
Fixes for the lib.dispersion.ns_2site_expanded module. These problems were identified using the Relax_disp.test_hansen_cpmg_data_ns_2site_expanded system test. They correspond to the issues with the original fitting_main_kex.py program identified by Mathilde Lescanne in her post at http://thread.gmane.org/gmane.science.nmr.relax.devel/4144.
The Relax_disp.test_hansen_cpmg_data_ns_2site_expanded system test now passes. The test has been set up to match Relax_disp.test_hansen_cpmg_data_CR72. This allows the efficiency of each method to be compared by running the tests with the --time flag.
Fix for the model nesting method of the relaxation dispersion auto-analysis for deselected spins.
Added an upper constraint of 2e⁶ rad/s for the k_ex dispersion parameter. This is to prevent slow optimisation to values in the order of 1e²⁰ for models which fail.
Updated the model lists for the relax scripts for optimising Flemming Hansen's CPMG data. The model lists now include the numeric models and the CR72 full model.
The lib.software.grace.write_xy_header() can now set the legend fill pattern and font size.
The relax_disp.plot_disp_curves user function backend now sets clear legend boxes with smaller text.
Fix for the Grace string for the δω dispersion parameter.
Updated the parameter value checks in the Relax_disp.test_hansen_cpmg_data_CR72 system test. The low precision parameters are slightly different because of the new upper constraint on k_ex, simply because optimisation is terminated early rather than optimisation giving different results.
Updated the rest of the dispersion system tests to check the correct parameter values. It is currently assumed that the 'full' dispersion models are correct as there is currently no way of testing if they are not. So the Relax_disp.test_hansen_cpmg_data_ns_2site_3D_full and Relax_disp.test_hansen_cpmg_data_ns_2site_star_full system tests have been updated to pass.
Modified how the relaxation dispersion auto-analysis handles Monte Carlo simulations. Now there is a flag which allows per-model simulations to be enabled. By default, simulations are now only performed at the end. This is to allow for massive speed ups in the auto-analysis.
Modified the dispersion GUI analysis to not include all dispersion models.
Added Mathilde Lescanne to the copyright notices of the numeric dispersion code in the relax library. The dates must still be checked and updated correctly.
Added support for the mc_sim_all_models flag for the dispersion auto-analysis in the GUI. The new boolean auto-analysis GUI input element is being used for this purpose.
All of the numeric dispersion models are now much more robust. The real part of the magnetization vector for the A state could, for some parameter combinations, be either negative or NaN. These situations are now caught, and the R_2eff value set to a very large number.
Sectioning improvements for the relaxation dispersion chapter of the relax user manual.
Added DOI numbers to a number of bibliography entries for quick links in the relax user manual.
Added the LM63 3-site model to the specific_analyses.relax_disp.variables module. This is the Luz and Meiboom 1963 analytic model for three exchanging sites. This commit follows step 1 of the relaxation dispersion model addition tutorial.
Added the LM63 3-site model to the relax_disp.select_model user function frontend. This is the Luz and Meiboom 1963 analytic model for three exchanging sites. This commit follows step 2 of the relaxation dispersion model addition tutorial.
Added the LM63 3-site model to relaxation dispersion chapter of the relax user manual. This is the Luz and Meiboom 1963 analytic model for three exchanging sites. This commit follows step 2 of the relaxation dispersion model addition tutorial.
Added the LM63 3-site R_2eff calculating function to the relax library. This is the Luz and Meiboom 1963 analytic model for three exchanging sites. This commit follows step 3 of the relaxation dispersion model addition tutorial.
Fixes for the LM63 3-site model equations in the relaxation dispersion chapter of the user manual.
Created the LM63 3-site model target function. This is the Luz and Meiboom 1963 analytic model for three exchanging sites. This commit follows step 4 of the relaxation dispersion model addition tutorial.
Added support to the relaxation dispersion analysis for the LM63 3-site model parameters. This is the Luz and Meiboom 1963 analytic model for three exchanging sites. This commit follows step 3 of the relaxation dispersion model addition tutorial.
Added support for the LM63 3-site model to the relax_disp.select_model user function back end. This is the Luz and Meiboom 1963 analytic model for three exchanging sites. This commit follows step 6 of the relaxation dispersion model addition tutorial.
Added support for the LM63 3-site parameters to the specific_analyses.relax_disp.parameters module. This is the Luz and Meiboom 1963 analytic model for three exchanging sites. This commit follows step 5 of the relaxation dispersion model addition tutorial.
Added the LM63 3-site model to the dispersion scripts for Flemming Hansen's CPMG data.
The relaxation dispersion auto-analysis can now resume if it has been interrupted.
Some fixes for the LM63 3-site dispersion model. The library code was not accepting the correct arguments and it was referencing a non-existent parameter, and the grid search setup was failing.
Added support for optimising the LM63 3-site dispersion model with Art Palmer's CPMGFit. This is for the relax_disp.cpmgfit_input user function. This model in CPMGFit is called '3-site_CPMG'.
Python 3 fixes for the specific_analyses.relax_disp.disp_data module.
Fixes for the relax_disp.cpmgfit_execute user function backend. This would hang if CPMGFit produced error messages. Hopefully this is now fixed.
Updated the CPMGFit results for the LM63 3-site model. This is for the truncated CPMG data from Flemming Hansen.
Speed ups for the LM63 3-site target function. Some mathematical operations have been shifted from the library code into the target function so that is only calculates once per function call.
Updated the relax results for Flemming Hansen's truncated CPMG data for the LM63 3-site model.
The dispersion auto-analysis now outputs files for the k_B, kC, φ_ex,B, and φ_ex,C parameters. This is in the write_results() method and is for creating text files and Grace plots for the LM63 3-site model.
Created some synthetic test data for the LM63 3-site dispersion model. This will be used to test CPMGFit and relax's implementations.
Updated the LM63 3-site dispersion model test data. The CPMG frequencies are now more realistic.
Removed the old Sparky peak lists for the LM63 3-site dispersion model test data.
Added the new Sparky peak lists for the LM63 3-site dispersion model test data.
Updated the reference Sparky peak lists for the LM63 3-site dispersion model test data.
Missing import of the specific_analyses.relax_disp.variables.MODEL_LM63_3SITE variable.
Added scripts for calculating the R_2eff values for the LM63 3-site dispersion model test data.
Created the Relax_disp.test_r2eff_fit_fixed_time system test to show a failure in the auto-analysis. This shows a failure of the R_2eff fitting in the dispersion auto-analysis due to Monte Carlo simulations being run when the calc() function should be called.
Removed some parts of the Relax_disp.test_r2eff_fit_fixed_time system test. The last lines were non-functional.
Fix for the dispersion auto-analysis if not enough models have been input for a final run. The final model selection, Monte Carlo simulation, and results writing stage of the auto-analysis now only occurs when enough models are present for model selection.
Fix for the dispersion auto-analysis for when only the single R2eff model is optimised. This is for the case of exponential curve fitting, and allows Monte Carlo simulations to proceed even when the mc_sim_all_models flag is False.
Removed some unused parts of the r2eff_calc.py script and added the results file.
Made the LM63 3-site dispersion model test data more realistic. Previously all the rates were within a few decimal places of the R₂⁰ values. Now the dispersion is much more significant.
Modified the LM63 3-site dispersion model test data again. This time the data has been changed to be that of two residues rather than two spins.
Another update of the LM63 3-site dispersion model test data. This data now makes CPMGFit happy.
Added the CPMGFit results for the LM63 3-site dispersion model test data.
Added the relax results for the LM63 3-site dispersion model test data.
Added a warning not to use the LM63 3-site model to the dispersion chapter of the user manual.
Added the LM63 3-site dispersion model to the model list in the GUI. It is not selected by default.
Updated the Noe.test_noe_analysis system test. These were the changes to the lib.software.grace.write_xy_header() function.
Fix for the model equivalence setup in the nesting() method of the dispersion auto-analysis. This is the use of the analytic CR72 model parameters for the numeric models to avoid the grid search.
Removed a double full stop in the relax_disp.select_model docstring.
Updates for the test suite data script for optimising Flemming Hansen's CPMG data. The model list has been shorted to the useful models, and the grid search size is now reasonable.
Updated the software_comparison file for the numeric model results from relax. This is the file comparing the results for residues 70 and 71 from Flemming Hansen's CPMG data.
Updated the numeric model results for the software_comparison file.
Updated the relax results for Flemming Hansen's truncated CPMG data. This includes the CR72 full model and all the numeric models (excluding the *full models).
Added Dominique Marion to the copyright notices of all the lib/dispersion/ns_*.py files. This is in response to Paul Schanda's message at http://thread.gmane.org/gmane.science.nmr.relax.devel/4225/focus=4226.
Small fix for the relax_disp.cluster documentation.
Added the new pre_run_dir argument to the relaxation dispersion auto-analysis. This is to enable clustered optimisation. This specifies a directory containing a completed analysis. The parameters from this previous run will be used as the starting point for optimisation of the clustered analysis.
Fix for the Monte Carlo simulations for the dispersion auto-analysis failing under certain conditions. The wrong variable was being checked to see if more than two models were being optimised.
The dispersion minimisation() method now skipped deselected spin clusters. This is defined as all spins of the cluster being deselected.
Implemented the new relax_disp.parameter_copy user function. This is used to copy relaxation dispersion parameters from one data pipe to another, taking cluster averaging into account. It is used by the dispersion auto-analysis to handle clustering.
Added an element to the dispersion GUI analysis for specifying the directory of previous results. This is used for the pre_run_dir argument for the dispersion auto-analysis.
Reactivated Monte Carlo simulations for the R2eff model for exponential data curves. This is within the optimise() method of the dispersion auto-analysis.
Updated the intro chapter of the user manual for the now supported dispersion analysis. This is no longer listed as a future to be implemented feature.
Updated the screenshot of the analysis selection wizard to include the dispersion analysis. This new figure has been updated in the intro chapter of the relax user manual as well.
Renamed an instance of 'numerical simulation' in the dispersion chapter of the manual.
Fix for the final data pipe in the dispersion auto-analysis. The final data pipe is now placed in the data pipe bundle. This is needed to allow the final state file to be opened in the GUI with an associated GUI analysis tab.
Fixes for the clustering display in the GUI. This is for the relaxation dispersion GUI analysis tab.
Updated the README file for Dr. Flemming Hansen's CPMG data in the test suite.
Added Martin Tollinger to the copyright of the lib.dispersion.ns_2site_expanded module. This follows Martin's post at http://article.gmane.org/gmane.science.nmr.relax.devel/4276.
Added links to all of the copyright licensing agreements for the lib.dispersion.ns_2site_expanded module.
Added Nikolai Skrynnikov to the copyright notice of the lib.dispersion.ns_2site_expanded module.
Added the TP02 model to the specific_analyses.relax_disp.variables module. This is the Trott and Palmer 2002 R_1ρ analytic model for 2-site exchange. This commit follows step 1 of the relaxation dispersion model addition tutorial.
Added the TP02 model to the relax_disp.select_model user function frontend. This is the Trott and Palmer 2002 R_1ρ analytic model for 2-site exchange. This commit follows step 2 of the relaxation dispersion model addition tutorial.
Added the TP02 model to relaxation dispersion chapter of the relax user manual. This is the Trott and Palmer 2002 R_1ρ analytic model for 2-site exchange. This commit follows step 2 of the relaxation dispersion model addition tutorial.
Added the TP02 R_1ρ' calculating function to the relax library. This is the Trott and Palmer 2002 R_1ρ analytic model for 2-site exchange. This commit follows step 3 of the relaxation dispersion model addition tutorial. The Matlab code from Skrynnikov and Tollinger has not been converted to Python code yet. This is to allow the Matlab->Python conversion to be followed.
Fix for the M61 skew dispersion model indexing in the user manual.
Added the NS 2-site expanded model to the CPMG dispersion sample script.
Added the NS 2-site expanded and TP02 models to the script in the manual. This is in the script section of the dispersion chapter of the user manual.
Converted the lib.dispersion.tp02 module from Matlab code to Python. The code has also been made fail-safe and repetitive calculations have been shifted outside of the loop to speed things up.
Fixes for the TP02 model section of the dispersion chapter of the manual.
Created the TP02 model target function. This is the Trott and Palmer 2002 R_1ρ analytic model for 2-site exchange. This commit follows step 4 of the relaxation dispersion model addition tutorial.
Added support for the TP02 model to the relax_disp.select_model user function back end. This is the Trott and Palmer 2002 R_1ρ analytic model for 2-site exchange. This commit follows step 6 of the relaxation dispersion model addition tutorial.
The spectrometer frequency information is now checked for the TP02 model.
Started to create a script to create synthetic data for the TP02 dispersion model. This still needs a lot of work.
Added the tp02 module to the lib.dispersion package __all__ list.
Created the synthetic data for the TP02 dispersion model. The Sparky peak lists have been created and added to the repository.
Modified the synthetic data for the TP02 dispersion model. The data is more closely mimics that from the paper, and should now be in the slow exchange regime.
Updated the M61 R_1ρ model conditions in the table in the user manual.
Updated the TP02 R_1ρ model conditions in the table in the manual. This cannot be fast exchange.
Started to create the Relax_disp.test_r1rho_off_res_fixed_time_tp02 system test.
A fix for older numpy versions, as the numpy.add() function argument 'out' is relatively new.
Added the new TSMFK01 model to the specific_analyses\relax_disp\variables.py module. This is the Tollinger/Kay model for the 2-site very-slow exchange model for CPMG-type experiments, which cover the range of microsecond to second time scale. Paper by M. Tollinger, N.R. Skrynnikov, F.A.A. Mulder, J.D.F. Kay and L.E. Kay (2001). Progress sr #3071 - Implementation of Tollinger/Kay dispersion model (2001). Following the guide at: Tutorial for adding relaxation dispersion models to relax.
lib/dispersion/lm63.py is copied to tsmfk01.py as part of the implementation of the TSMFK01 model equation. Progress sr #3071 - Implementation of Tollinger/Kay dispersion model (2001). Following the guide at Tutorial for adding relaxation dispersion models to relax.
Added the TSMFK01 model to the user_functions/relax_disp.py select_model user function frontend. Progress sr #3071 - Implementation of Tollinger/Kay dispersion model (2001). Following the guide at: Tutorial for adding relaxation dispersion models to relax.
Created the TSMFK01 model target function for 2-site very-slow exchange model, range of microsecond to second time scale. Progress sr #3071 - Implementation of Tollinger/Kay dispersion model (2001). Following the guide at: Tutorial for adding relaxation dispersion models to relax.
Added the TSMFK01 model equations to the relax library lib/dispersion/tsmfk01.py. Progress sr #3071 - Implementation of Tollinger/Kay dispersion model (2001). Following the guide at: Tutorial for adding relaxation dispersion models to relax.
The chemical shift of each spin is now taken into account for the synthetic data for the TP02 dispersion model. The data now properly reflects the spin lock offset.
Updated all of the dispersion system tests for the spectrum.read_intensities user function changes. The arguments heteronuc and proton have been replaced with 'dim'.
Improved the error message for when peak intensity data cannot be found in a dispersion analysis. This is to better aid the user to track down what they did wrong.
More error message improvements for when peak intensity data cannot be found in a dispersion analysis.
Created the relax script for the Relax_disp.test_r1rho_off_res_fixed_time_tp02 system test.
Changed the synthetic data file names for the TP02 dispersion model.
Updated the Relax_disp.test_r1rho_off_res_fixed_time_tp02 system test script for the new file names.
Added a new user function to the Relax_disp.test_r1rho_off_res_fixed_time_tp02 system test. This is the chemical_shift.read user function which currently does not exist. Chemical shifts are needed to interpret off-resonance R_1ρ data.
Copyright of Sebastien Morin and Edward d'Auvergne re-inserted, since tsmfk01 is an alteration of lm63.py and m61.py in same directory. Progress sr #3071 - Implementation of Tollinger/Kay dispersion model (2001). Following the guide at: Tutorial for adding relaxation dispersion models to relax.
Fix for converting δω from ppm to rad/s. Progress sr #3071 - Implementation of Tollinger/Kay dispersion model (2001). Following the guide at: Tutorial for adding relaxation dispersion models to relax.
Added support for the TSMFK01 model to the relax_disp.select_model user function back end. Progress sr #3071 - Implementation of Tollinger/Kay dispersion model (2001). Following the guide at: Tutorial for adding relaxation dispersion models to relax.
Fix for the reading of chemical shifts in the Relax_disp.test_r1rho_off_res_fixed_time_tp02 system test.
Added the Trott and Palmer, 2002 bibtex reference for the user manual.
Added preliminary support for chemical shifts to the dispersion target functions.
Modified the GUI behaviour for a dispersion analysis when the C modules are not compiled. Previously a user was blocked from performing any dispersion analysis in the GUI is the modules were not compiled. Now instead, although an error is still thrown, the analysis will be initialised.
A new check blocking exponential curve fitting in the dispersion analysis when the C modules are not compiled.
Changed how chemical shifts are handled in the dispersion target function class. The chemical shifts in ppm are accepted and they are converted to rad/s inside the __init__() method. A structure for rotating frame tilt angles is now also accepted.
Added a relax_disp.spin_lock_offset user function call to Relax_disp.test_r1rho_off_res_tp02. This is the Relax_disp.test_r1rho_off_res_tp02 system test and the user function does not exist yet.
Implemented the relax_disp.spin_lock_offset user function. This includes both the front end and the back end specific_analyses.relax_disp.disp_data.spin_lock_offset() function.
The offset is now set for all spectra in the Relax_disp.test_r1rho_off_res_fixed_time_tp02 system test. Previously only the reference was set.
Fixed a typo in the dispersion chapter of the user manual. This was identified by Troels Linnet at http://thread.gmane.org/gmane.science.nmr.relax.devel/4410.
Fix for the relax_disp.spin_lock_offset user function. The cdp.dispersion_points structure was being updated when it should not be touched - a remnant of the relax_disp.spin_lock_field backend which this code was copied from.
Added some more arguments to the dispersion target function class for off-resonance R_1ρ models. This is the structure for the spin-lock offsets and the tilt angles for each spin.
Fix for the Relax_disp.test_r1rho_off_res_fixed_time_tp02 system test. The correct spectrum ID is now used for the relax_disp.spin_lock_offset user function calls in the script.
The dispersion specific optimisation code is now assembling chemical shift related data. The specific_analyses.relax_disp.disp_data.return_offset_data() function has been written to return structures for the chemical shifts, offsets, and tilt angles. These are then used by the optimisation functions by passing them into the target function code.
The TP02 model code is now in a semi functional state. The lib.dispersion code has been fixed to properly handle the data it receives and the target function code has been updated to pass in the correct data.
The TP02 model R_1ρ off-resonance test data creation script now creates files of the R₁ relaxation data. These files are needed for the system tests, as R₁ data needs to be read.
The dispersion target function class now handles R₁ relaxation data. This data is essential for the off-resonance R_1ρ models.
The Relax_disp.test_r1rho_off_res_fixed_time_tp02 system test script now reads the R₁ relaxation data. This data is essential for the model optimisation.
The dispersion specific code is now assembling the R₁ data and passing it to the target function. The new specific_analyses.relax_disp.disp_data.return_r1_data() function creates a data structure holding all the R₁ data. This is used in the off-resonance R_1ρ experiments.
Added checks to the specific_analyses.relax_disp.disp_data.return_r1_data() function. This is to help indicate to the user when data is missing.
Fix for the Relax_disp.test_bug_20889_multi_col_peak_list GUI test. The spectrum.read_intensities user function no longer has 'heteronuc' and 'proton' arguments.
Fix to allow R₁ data to be randomised for Monte Carlo simulations for off-resonance R_1ρ data. This is a temporary kludge for the dispersion analysis and needs to be replaced by a cleaner solution via the base_data_loop() method.
Fix for the synthetic data for the TP02 dispersion model. The nitrogen chemical shift was not converted from ppm to rad/s before being used to calculate the offsets.
Fixes for the parameter checks in the Relax_disp.test_r1rho_off_res_fixed_time_tp02 system test. The parameter values had not been updated from when the test was copied from one of the other tests.
Turned off clustering in the Relax_disp.test_r1rho_off_res_fixed_time_tp02 system test. This speeds the test up by more than half.
Fix for the TP02 dispersion model. The rotating frame tilt angle for this model is calculated from the population averaged chemical shift and not the equal weighted average.
Attempt at fixing bug #21080. This was reported by Troels Linnet. The problem is a standard GUI problem. The text from a wxPython GUI is a Unicode string. But relax requires standard strings. Therefore the gui.string_conv.gui_to_str() function needs to be used on the return value of the GUI element GetValue() method, but this call was forgotten.
Fix for the synthetic data for the TP02 dispersion model. The chemical shift is being set to that of state A, the major species, rather than the non-weighted chemical shift average. This could also have been set to the population weighted average.
The TP02 dispersion model now assumes the chemical shift is that of the major population A. Previously the linear chemical shift average was assumed.
Increased the grid search size in the Relax_disp.test_r1rho_off_res_fixed_time_tp02 system test.
The self.field_pre_run_dir GUI element is now deactivated with the execution lock.
Many fixes and improvements for all of the R_1ρ dispersion models in the user manual. The equations are now correct and the parameter table updated with new parameters and equations.
Removed the unused theta and R1 arguments for the lib.dispersion.m61.r1rho_M61() function. These off-resonance parameters are not used in the on-resonance model.
Updated the r1rho_on_res_m61 dispersion on-resonance data for off-resonance models. The chemical shifts are now the same for all spins, to force perfect on-resonance, and the two spins are now different residues.
Added an R₁ data file to r1rho_on_res_m61, by copying from the r1rho_off_res_tp02 test suite data.
Updated the Relax_disp.test_r1rho_on_res_fixed_time_dpl94 system test for off-resonance data. The offsets, R₁ data, and chemical shifts are now setup or read by the script.
Fixes for the DPL94 model to make it truly off-resonance. The tilt angles and R₁ data are now used by the target function.
Fixes for the r1rho_on_res_m61.py system test script. The spins are now different residues. This fixes two system tests.
Renamed all of the current numeric dispersion models in relax to be specific to CPMG-type data. This is in preparation for adding R_1ρ numeric models. It was proposed at http://thread.gmane.org/gmane.science.nmr.relax.devel/4461.
Added the NS R1rho 2-site model to the specific_analyses.relax_disp.variables module. This is the numerical model for the 2-site Bloch-McConnell equations for R_1ρ data. This commit follows step 1 of the relaxation dispersion model addition tutorial.
Added the NS R1rho 2-site model to the relax_disp.select_model user function frontend. This is the numerical model for the 2-site Bloch-McConnell equations for R_1ρ data. This commit follows step 2 of the relaxation dispersion model addition tutorial.
Added the NS R1rho 2-site R_1ρ calculating function to the relax library. This is the numerical model for the 2-site Bloch-McConnell equations for R_1ρ data. This code originates from the Skrynikov & Tollinger code (the sim_all.tar file https://gna.org/support/download.php?file_id=18404 attached to https://web.archive.org/web/gna.org/task/?7712#comment5). Specifically the funNumrho.m file. This commit follows step 3 of the relaxation dispersion model addition tutorial.
Fix for the function name in the lib.dispersion.ns_r1rho_2site module and removed misplaced copyrights.
Created the NS R1rho 2-site model target function. This is the numerical model for the 2-site Bloch-McConnell equations for R_1ρ data. The code originates from the funNumrho.m file from the Skrynikov & Tollinger code (the sim_all.tar file https://gna.org/support/download.php?file_id=18404 attached to https://web.archive.org/web/gna.org/task/?7712#comment5). This commit follows step 4 of the relaxation dispersion model addition tutorial.
Added support for the NS R1rho 2-site model to the relax_disp.select_model user function back end. This is the numerical model for the 2-site Bloch-McConnell equations for R_1ρ data. The code originates from the funNumrho.m file from the Skrynikov & Tollinger code (the sim_all.tar file https://gna.org/support/download.php?file_id=18404 attached to https://web.archive.org/web/gna.org/task/?7712#comment5). This commit follows step 6 of the relaxation dispersion model addition tutorial.
Added the NS R1rho 2-site model to the relax user manual. This is the numerical model for the 2-site Bloch-McConnell equations for R_1ρ data. The code originates from the funNumrho.m file from the Skrynikov & Tollinger code (the sim_all.tar file https://gna.org/support/download.php?file_id=18404 attached to https://web.archive.org/web/gna.org/task/?7712#comment5). This commit follows step 2 of the relaxation dispersion model addition tutorial.
Rearrangement of the model sections in the dispersion chapter of the user manual. These are now better separated into different categories.
Created a save file for the r1rho_off_res_tp02 dispersion data optimised to the R2eff model. This will be used for faster system tests.
Created the Relax_disp.test_r1rho_ns_r1rho_2site_to_tp02 system test for the new NS R1rho 2-site model. This tests the NS R1rho 2-site model against the R_1ρ off-resonance test data from the TP02 model.
A number of fixes for the NS R1rho 2-site dispersion model. The model should now be fully functional. The chemical shift and R₁ related data are now assembled for this model, and the data correctly passed from the target function to the lib.dispersion module.
The Relax_disp.test_r1rho_ns_r1rho_2site_to_tp02 system test now passes. The optimised values have been hard-coded into the system test. They do not match the TP02 results, but are close.
Renamed many of the Relax_disp system tests to bring some order to the naming.
Alphabetical ordering of all of the Relax_disp system tests.
Created a system test to catch bug #21081. This uses a truncated version of Troel Linnet's save state attached to the bug report (the data pipes not used in the model selection have been manually deleted as well as all by the first 3 spins in the remaining 2 data pipes).
Fix for bug #21081 - the failure of a dispersion cluster analysis. The problem was that the specific_analyses.relax_disp.disp_data.loop_cluster() generator method was not taking the spin.select flag into account. Now all deselected spins are excluded from the spin clusters and the free spins.
Better support for off-resonance R_1ρ data in the dispersion GUI. A new row of buttons has been added to the dispersion GUI, just above the Peak list GUI element. The first button is for the spin.isotope user function and replaces the old GUI element. Two new buttons for loading R₁ data and chemical shifts have also been added, as required for off-resonance R_1ρ data.
Changed the chemical shift icon to that of the chemical shift in ppm units - the δ symbol.
The chemical shift icon now has a transparent background.
Small changes to the tooltips of the R₁ and chemical shift buttons.
Used far more Unicode for superscript, subscript and Greek letters for the model parameters. This is for the model list elements in the dispersion GUI tab.
Added the TP02 and NS R1rho 2-site models to the R_1ρ model list in the dispersion GUI. These models were missing from the list.
Fix for the NS R1rho 2-site model description in the relax_disp.select_model user function.
The relax_disp.select_model GUI wizard combo element now uses Unicode for the dispersion parameters. This is for all the models. The LM63 3-site model parameter list has also been fixed to match the current set.
The CPMGFit input and output file names for relaxation dispersion are now MS Windows compatible. This is needed to allow the files in the test suite to exist on Windows systems, as the '#:@'symbols cause problems. The same logic as used for the relax_disp.plot_disp_curves is used to replace these characters with an underscore.
CPMGFit file name fixes for MS Windows. The '#:@' characters have all been replaced by underscores.
Fix for the Relax_disp.test_hansen_cpmgfit_input system test. The '#:@' characters are no longer used in the file names.
Updates to the Relax_disp system tests for the lower precision of MS Windows. These fixes allow the tests to pass on MS Windows.
Renamed ka parameter to kA, to be consistent with naming conventions. Progress sr #3071 - Implementation of Tollinger/Kay dispersion model (2001). Following the guide at: Tutorial for adding relaxation dispersion models to relax.
Fix for r20 should be called r20a. Progress sr #3071 - Implementation of Tollinger/Kay dispersion model (2001). Following the guide at: Tutorial for adding relaxation dispersion models to relax.
Fix for unpacking the parameters correctly. Progress sr #3071 - Implementation of Tollinger/Kay dispersion model (2001). Following the guide at: Tutorial for adding relaxation dispersion models to relax.
Added the k_AB and k_BA parameters to the table of all dispersion parameters.
Proper ordering of all the dispersion models. See the thread at http://thread.gmane.org/gmane.science.nmr.relax.devel/4498 for details.
Added the NS R1rho 2-site model to the dispersion auto-analysis.
Added the TP02 model to the dispersion auto-analysis.
The tutorial for adding dispersion models in the user manual has been simplified. Most of the text from the dispersion model addition tutorial in the dispersion chapter of the manual has been removed. Instead a link to the tutorial on the wiki is given as this is a much better place for such information (Tutorial for adding relaxation dispersion models to relax).
Moved the ordering of the model TSMF. Ordering conventions mentioned in this post http://article.gmane.org/gmane.science.nmr.relax.devel/4500. Progress sr #3071 - Implementation of Tollinger/Kay dispersion model (2001). Following the guide at: Tutorial for adding relaxation dispersion models to relax.
Added the relax_disp.spin_lock_offset user function to the peak intensity wizard of the GUI. This is only for R_1ρ-type data and allows off-resonance data to be analysed in the GUI.
Data provided for the implementation of the slow-exchange analytic model of the Tollinger/Kay (2001). This model were used for fitting in the paper http://www.ncbi.nlm.nih.gov/pmc/articles/PMC1458987.
Created the Relax_disp.test_tp02_data_to_tp02 GUI test. This is based on the system test of the same name. This GUI test checks that an off-resonance R_1ρ analysis is functional in the GUI.
Python 3 space fixes for the lib.software.grace.script_grace2images() function. As the script is encoded by strings, the 2to3 program cannot fix this script. Therefore the changes were made by hand.
Unicode strings in the dispersion GUI elements is now set up with the compat.u() function.
Fix for the y-axis in the per spin dispersion curve plots. This fix follows from the thread http://thread.gmane.org/gmane.science.nmr.relax.devel/4512. The test for CPMG-type data was incorrect and should use the CPMG_EXP variable.
Added setup function for the system test of KTeilum_FMPoulsen_MAkke_2006 data. Progress sr #3071 - Implementation of Tollinger/Kay dispersion model (2001). Following the guide at: Tutorial for adding relaxation dispersion models to relax.
Fixed a spelling mistake in a number of file names. This is for the test suite data located at test_suite/shared_data/dispersion/KTeilum_FMPoulsen_MAkke_2006.
Fixes for the units in the dispersion parameter table in the user manual. The units for δω are rad.s^-1 when used in the equations, but it is stored internally as ppm.
Truncated the dataset to only one residue L61. The truncated dataset will be expanded later. Progress sr #3071 - Implementation of Tollinger/Kay dispersion model (2001). Following the guide at: Tutorial for adding relaxation dispersion models to relax.
Modified the script file for saving of a truncated base_pipe state file. Progress sr #3071 - Implementation of Tollinger/Kay dispersion model (2001). Following the guide at: Tutorial for adding relaxation dispersion models to relax.
Added script files for generating a saved state file with R_2eff values. Progress sr #3071 - Implementation of Tollinger/Kay dispersion model (2001). Following the guide at: Tutorial for adding relaxation dispersion models to relax.
Added the first system test for model CR72 for the kteilum_fmpoulsen_makke_cpmg_data. Progress sr #3071 - Implementation of Tollinger/Kay dispersion model (2001). Following the guide at: Tutorial for adding relaxation dispersion models to relax.
Fix trailing spaces. Progress sr #3071 - Implementation of Tollinger/Kay dispersion model (2001). Following the guide at: Tutorial for adding relaxation dispersion models to relax.
Fix epydoc HTML markup code. Progress sr #3071 - Implementation of Tollinger/Kay dispersion model (2001). Following the guide at: Tutorial for adding relaxation dispersion models to relax.
Added some MQ dispersion data taken from the GUARDD program.
Modified the Relax_disp.test_dpl94_data_to_dpl94 system test for a relax_disp.exp_type change. This is so that the relax_disp.exp_type user function associates the experiment types with a spectrum ID. This follows from http://thread.gmane.org/gmane.science.nmr.relax.devel/4530.
Clean up and expansion of the dispersion experiment type variables.
Another change to the dispersion experiment type variables.
Fixes for the changes to the dispersion experiment type variables throughout the dispersion code.
Redesigned the relax_disp.exp_type user function to be associated with spectrum IDs. This follows from http://thread.gmane.org/gmane.science.nmr.relax.devel/4530, the thread about supporting multiple data types such as SQ+MQ data simultaneously. The user function backend has been moved from specific_analyses.relax_disp.api to specific_analyses.relax_disp.disp_data. A few temporary code additions have been made to keep the user function functional with the current dispersion code.
Fixes for the relaxation dispersion system tests for the relax_disp.exp_type changes.
The relaxation dispersion system tests requiring the compiled C modules are now skipped when not compiled.
Created the specific_analyses.relax_disp.disp_data.loop_exp*() functions. This follows from http://thread.gmane.org/gmane.science.nmr.relax.devel/4530, the thread about supporting multiple data types such as SQ+MQ data simultaneously. The methods added are loop_exp(), loop_exp_frq(), loop_exp_frq_point() and loop_exp_frq_point_time().
Removed the relax_disp.exp_type user function page from the new analysis wizard.
Modified the dispersion GUI analysis to handle the relax_disp.exp_type user function changes. This follows from http://thread.gmane.org/gmane.science.nmr.relax.devel/4530, the thread about supporting multiple data types such as SQ+MQ data simultaneously. The experiment type GUI element has been removed, the CPMG and R_1ρ model lists merged into one, and much code for the experiment type removed. The peak analysis wizard will need to be heavily modified for the changes.
Added the relax_disp.exp_type user function to the peak intensity loading wizard.
Added the experiment type to the spectrum list GUI element. This is only activated if the exp_type_flag argument is True.
The CPMG frequency and spin-lock field strength columns are merged in the spectrum list GUI element. The column is now for the dispersion point data, and allows different experiment types to be mixed.
The spectra list GUI element in the dispersion auto-analysis now shows all columns.
Removed the temporary FIXMEs from the relax_disp.exp_type user function backend. This is needed to enable the mixed experiment type code to be developed further, but means that the relax_disp branch will be broken for a while.
The specific_analyses.relax_disp.disp_data.loop_point() function now requires the exp_type argument. The exp_type can no longer be determined within the loop_point() function. Therefore it must be specified using a function argument. The rest of the module has been updated for this change.
Updated specific_analyses.relax_disp.parameters.param_num() for the relax_disp.exp_type changes.
Fix for the Relax_disp.test_dpl94_data_to_dpl94 system test. The experiment type is now set for the reference spectrum.
Created the new specific_analyses.relax_disp.checks module. This contains many check_*() functions for raising RelaxErrors to tell the user when something is wrong. This will be used to simplify, make more consistent, and fix cdp.exp_type errors in the dispersion code.
Added a number of auxiliary functions to specific_analyses.relax_disp.disp_data. These are get_curve_type(), has_exponential_exp_type(), and has_fixed_time_exp_type() and will be used to simplify the dispersion code.
Fixes for the specific_analyses.relax_disp.api module for the relax_disp.exp_type change. This follows from http://thread.gmane.org/gmane.science.nmr.relax.devel/4530, the thread about supporting multiple data types such as SQ+MQ data simultaneously. The loop_exp*() functions are now being used throughout the module. The specific_analyses.relax_disp.checks.check_*() functions are also used to simplify the code and fix changes to cdp.exp_type. And some auxiliary functions from specific_analyses.relax_disp.disp_data are being used as well.
Added some functions to specific_analyses.relax_disp.disp_data for checking if certain experiments exist. These are the has_cpmg_exp_type() and has_r1rho_exp_type() functions.
The dispersion auto-analysis no longer references cdp.exp_type. This follows from http://thread.gmane.org/gmane.science.nmr.relax.devel/4530, the thread about supporting multiple data types such as SQ+MQ data simultaneously.
Fix for the new loop_exp_frq() dispersion function.
A few fixes for the relax_disp.exp_type user function changes. This follows from http://thread.gmane.org/gmane.science.nmr.relax.devel/4530, the thread about supporting multiple data types such as SQ+MQ data simultaneously.
Fixes for the specific_analyses.relax_disp.disp_data.find_intensity_keys() function. This is for the cdp.exp_type changes.
Fixes for the relax_disp.plot_disp_curves user function backend for the cdp.exp_type changes.
A number of fixes for the relax_disp.exp_type user function changes. This follows from http://thread.gmane.org/gmane.science.nmr.relax.devel/4530, the thread about supporting multiple data types such as SQ+MQ data simultaneously.
Updated the Hansen CPMG data relax save files for the cdp.exp_type changes.
Fix for the Relax_disp.test_hansen_cpmgfit_input system test for a new set of errors. The Hansen R_2eff values have been recalculated and the errors are now slightly different.
More fixes due to the cdp.exp_type change. This follows from http://thread.gmane.org/gmane.science.nmr.relax.devel/4530, the thread about supporting multiple data types such as SQ+MQ data simultaneously.
Updated the r1rho_off_res_tp02 dispersion system test data for the cdp.exp_type changes.
Some more fixes for the cdp.exp_type now being dependent on the spectrum ID. This follows from http://thread.gmane.org/gmane.science.nmr.relax.devel/4530, the thread about supporting multiple data types such as SQ+MQ data simultaneously.
Changes so that the target function will handle multiple experiment types. This follows from http://thread.gmane.org/gmane.science.nmr.relax.devel/4530, the thread about supporting multiple data types such as SQ+MQ data simultaneously. The data structures from return_r2eff_arrays() now have an additional dimension. The new first dimension is that of the experiment type. This affects the values, errors, and missing data structures. This dimension is stripped in the dispersion target function class for the single experiment type models, but will be preserved for the combined models to be added in the future.
The spectrum list GUI element is now more robust to missing data. The cdp.spectrum_ids data structure no longer needs to exist.
The peak intensity wizard requires more than 10 pages. The hardcoded limit of a maximum of 10 wizard pages has been increased to 15. Due to the non-linearity for the wizard pages, not all are seen, but many pages are required.
The spectrum list GUI element can now handle the cdp.exp_type data structure not existing.
Fixes for all of the specific_analyses.relax_disp.disp_data.has_*_exp_type() functions. They now operate when no experiment types have been specified.
Redesigned the peak intensity loading GUI wizard for handling multiple experiment types. This follows from http://thread.gmane.org/gmane.science.nmr.relax.devel/4530, the thread about supporting multiple data types such as SQ+MQ data simultaneously. The logic for the page ordering needed to be changed to be more dynamic. The CPMG and R_1ρ pages need to be shown only if the corresponding experiment type exists in the current data pipe. Hence the has_cpmg_exp_type() and has_r1rho_exp_type() dispersion functions are now used by the new methods wizard_page_after_relax_time() and wizard_page_after_cpmg_frq(). A number of now useless flags have also been removed.
Added some sanity checks to the dispersion target function class. R_1ρ models cannot be used with CPMG-type experiments, and CPMG models cannot be used with R_1ρ-type experiments.
Fixes for all of the GUI dispersion tests for the changes to cdp.exp_type. This follows from http://thread.gmane.org/gmane.science.nmr.relax.devel/4530, the thread about supporting multiple data types such as SQ+MQ data simultaneously.
Large speed up of the Relax_disp.test_tp02_data_to_tp02 GUI test. By minimising the number of times the peak intensity wizard pages are regenerated, the test time decreased on one system from ~32s to ~12s.
Simplified the code of the Relax_disp.test_hansen_trunc_data GUI test.
The GUI now warns if the user choses inappropriate models. When clicking on 'Execute', an error message appears if R_1ρ models are selected for CPMG data and vice versa. This is simply for more intuitive user feedback.
Fix for the relax_disp.exp_type pop up menu entry in the spectrum list GUI element. This was calling relax_fit.exp_type rather than relax_disp.exp_type.
Fix for the relax_disp.cpmg_frq pop up menu entry in the spectrum list GUI element. The method associated with the menu entry action_relax_disp_cpmg_frq() was buggy.
Fix for the relax_disp.spin_lock_field pop up menu entry in the spectrum list GUI element. Another action method bug - the same as in the last commit.
Added two functions for determining if a spectrum ID corresponds to a CPMG or R_1ρ experiment. These are functions in specific_analyses.relax_disp.disp_data and they are called is_cpmg_exp_type() and is_r1rho_exp_type().
Big redesign of the spectrum list GUI element for the dispersion analysis. This follows from http://thread.gmane.org/gmane.science.nmr.relax.devel/4530, the thread about supporting multiple data types such as SQ+MQ data simultaneously. The popup menu must be generated on the fly, as the CPMG frequency and spin-lock field strength menu entries should only be shown for the appropriate experiment type. Therefore the new generate_popup_menu() method has been added to the gui.components.base_list GUI element. The flags sent into the spectrum list GUI element have also been completely changed to now indicate the analysis type directly.
Expanded the Relax_disp.test_hansen_trunc_data GUI test to check the spectrum list GUI element. The popup menu is now tested with the Fake_right_click() trick. And the actions of a number of the menu items, the action*() methods, are tested to see if the user functions are correctly called.
Modified many of the spectrum list GUI element action_*() methods for the GUI tests. These now take the 'item' keyword argument which overrides the ListCtrl.GetFirstSelected() call. This ListCtrl call cannot be reliably simulated on all operating systems, so the item keyword argument can be used to explicitly select list items.
Fix for setting the relaxation time in the spectrum list GUI element for the dispersion analysis. The popup menu item was calling the relax_fit.relax_time user function and not relax_disp.relax_time.
Fix for the action_relax_disp_cpmg_frq() method of the spectrum list GUI element. The relax_disp.cpmg_frq user function was being incorrectly called. This was identified via the Relax_disp.test_hansen_trunc_data system test.
Modified the Relax_disp.test_tp02_data_to_tp02 GUI test to check the spectrum list GUI element. The popup menu is now tested in the same way as in the Relax_disp.test_hansen_trunc_data GUI test.
Modified the spectrum list GUI element action_relax_disp_spin_lock_field() method for the GUI tests. This now accepts the optional 'item' keyword argument like the other action_*() methods.
Bug fix for the spectrum list GUI element popup menu relax_disp.spin_lock_field entry. This was calling the relax_disp.spin_lock_field user function incorrectly. The bug was identified by the Relax_disp.test_tp02_data_to_tp02 system test.
Fix for the Mf.test_auto_analysis GUI test due to the spectrum list GUI element changes. The Fake_right_click() class now needs a GetPosition() method.
Moved the experiment type setting into per spectra settings. Progress sr #3071 - Implementation of Tollinger/Kay dispersion model (2001). Following the guide at: Tutorial for adding relaxation dispersion models to relax.
Fixed typo. Progress sr #3071 - Implementation of Tollinger/Kay dispersion model (2001). Following the guide at: Tutorial for adding relaxation dispersion models to relax.
Added the truncated test data for system test: relax -s Relax_disp.test_kteilum_fmpoulsen_makke_cpmg_data_to_cr72. Progress sr #3071 - Implementation of Tollinger/Kay dispersion model (2001). Following the guide at: Tutorial for adding relaxation dispersion models to relax.
Created a relax save file with just R_2eff values for the r1rho_on_res_m61 dispersion system tests data.
Created 3 new dispersion system tests. These are for checking a new function that doesn't exist yet. The get_curve_type() function will be used to determine if the experiment corresponding to the given ID consists of exponential curves or of fixed time data.
Fixed values for system test: relax -s Relax_disp.test_kteilum_fmpoulsen_makke_cpmg_data_to_cr72. The test now passes. The values are compared to a relax run with 500 Monte Carlo simulations. Progress sr #3071 - Implementation of Tollinger/Kay dispersion model (2001). Following the guide at: Tutorial for adding relaxation dispersion models to relax.
Added "CR72 full" test suite for kteilum_fmpoulsen_makke_cpmg_data. Progress sr #3071 - Implementation of Tollinger/Kay dispersion model (2001). Following the guide at: Tutorial for adding relaxation dispersion models to relax.
Added file which setup a truncated spin system. Progress sr #3071 - Implementation of Tollinger/Kay dispersion model (2001). Following the guide at: Tutorial for adding relaxation dispersion models to relax.
Changed the initialization script to use the truncated spin system. Progress sr #3071 - Implementation of Tollinger/Kay dispersion model (2001). Following the guide at: Tutorial for adding relaxation dispersion models to relax.
Changed the saved states to the truncated spin system. Progress sr #3071 - Implementation of Tollinger/Kay dispersion model (2001). Following the guide at: Tutorial for adding relaxation dispersion models to relax.
Fix for the residue index in the test suite when using the truncated spin system. Progress sr #3071 - Implementation of Tollinger/Kay dispersion model (2001). Following the guide at: Tutorial for adding relaxation dispersion models to relax.
The R_2eff result save file for the r1rho_on_res_m61 dispersion data now contains the full data set. The previous file did not contain the full exponential curves.
The get_curve_type() function now works with the spectrum ID. This specific_analyses.relax_disp.disp_data.get_curve_type() function already existed but it operated on all the loaded data. Now it can handle a single spectrum ID. The count_relax_times() function has been added to aid get_curve_type().
The get_curve_type() function is now imported into the dispersion system test module.
Modified the Relax_disp.test_dpl94_data_to_dpl94 system test. This is in preparation for another relax_disp.exp_type change - the fixed and exponential parts will be dropped as this can be determined automatically by relax.
Changed the relax_disp.exp_type user function front end. The supported types will now be 'CPMG' and 'R1rho', as the fixed time verses full exponential curve can be automatically determined by relax from what the user inputs.
Started a system test for model TSMFK01. Progress sr #3071 - Implementation of Tollinger/Kay dispersion model (2001). Following the guide at: Tutorial for adding relaxation dispersion models to relax.
Modified the script for the full analysis of all models of CPMG type. Progress sr #3071 - Implementation of Tollinger/Kay dispersion model (2001). Following the guide at: Tutorial for adding relaxation dispersion models to relax.
Simplified the dispersion experiment type classes. The supported types will now be 'CPMG' and 'R1rho', as the fixed time verses full exponential curve can be automatically determined by relax from what the user inputs. The EXP_TYPE_* dispersion variables have all changed and many have now been lost. To support the changes, the new specific_analyses.relax_disp.disp_data.loop_spectrum_ids() function has been created. This is a loop over all spectrum IDs whereby the experiment type, magnetic field strength, dispersion point, or relaxation time can be specified to isolate ID subsets. Many of the specific_analyses.relax_disp.checks.check_*() has also been modified as their logic no longer works. The auxiliary get_times() function has been added to create a per-experiment dictionary of relaxation times so that the checks can be independent of the other dispersion modules.
Updated much of the dispersion test data. The experiment type has been changed in all the scripts and the relax save files updated.
Fixed expydoc formatting. Progress sr #3071 - Implementation of Tollinger/Kay dispersion model (2001). Following the guide at: Tutorial for adding relaxation dispersion models to relax.
Created some more specific_analyses.relax_disp.checks.check_*() functions. This is for better checking of the dispersion data. The check_spectra_id_setup() is useful for checking that all of the spectrum information is set up.
The checks prior to minimisation of the dispersion models is now more comprehensive.
Bug fixes for the specific_analyses.relax_disp.checks.get_times() function. The function is now more tolerant if certain data has now been set up yet.
Fixes for some of the R_1ρ dispersion system test scripts. The relaxation time must be set for the reference spectrum.
Fixes for the Relax_disp.test_exp_fit system test - the spectrometer frequency is now set. This information is now compulsory.
Converted references of ka and kA to k_AB. Progress sr #3071 - Implementation of Tollinger/Kay dispersion model (2001). Following the guide at: Tutorial for adding relaxation dispersion models to relax.
Updated the CPMG dispersion analysis sample script for the relax_disp.exp_type user function changes.
Updated the user manual for the relax_disp.exp_type user function changes. The script in the prompt/script UI section of the dispersion chapter needed to be updated.
Referencing fixes for the dispersion chapter of the user manual.
Updated the scripts and save files for the KTeilum_FMPoulsen_MAkke_2006 dispersion data. This is for the recent relax_disp.exp_type user function changes and this allows the tests to pass. Information on how to run the scripts and tee the output to logs has been added, and the logs added to the repository.
Added k_AB to parameters. Progress sr #3071 - Implementation of Tollinger/Kay dispersion model (2001). Following the guide at: Tutorial for adding relaxation dispersion models to relax.
More fixes for the relax_disp.exp_type user function changes.
The relaxation dispersion GUI elements now use the lib.text.gui module for Unicode strings.
Some Unicode text fixes in the dispersion GUI analysis for older MS Windows versions.
Updated the Grace string for the k_AB parameter - it was being shown as kA.
Fix for the model list in the GUI - the TSMFK01 model entry was broken.
Increased the size of the dispersion model list GUI window so that all models fit without scrolling.
Refinement of the dispersion model list in the GUI. Descriptions have been added and the fixed window size adjusted to the best fit.
Modified system test after inclusion of 1M GuHCl dataset. Progress sr #3071 - Implementation of Tollinger/Kay dispersion model (2001). Following the guide at: Tutorial for adding relaxation dispersion models to relax.
Moved files into folder which is specific for the experiment. Progress sr #3071 - Implementation of Tollinger/Kay dispersion model (2001). Following the guide at: Tutorial for adding relaxation dispersion models to relax.
Changed scripts after moving data. Progress sr #3071 - Implementation of Tollinger/Kay dispersion model (2001). Following the guide at: Tutorial for adding relaxation dispersion models to relax.
Re-run of data after movement of scripts. Progress sr #3071 - Implementation of Tollinger/Kay dispersion model (2001). Following the guide at: Tutorial for adding relaxation dispersion models to relax.
Added dataset experiment in 1.01 M GuHCl (guanidine hydrochloride). Progress sr #3071 - Implementation of Tollinger/Kay dispersion model (2001). Following the guide at: Tutorial for adding relaxation dispersion models to relax.
Added to the README file for the 1.01 M GuHCL experiment. Progress sr #3071 - Implementation of Tollinger/Kay dispersion model (2001). Following the guide at: Tutorial for adding relaxation dispersion models to relax.
Modified doc string for the script analysing all models for residue L61. Progress sr #3071 - Implementation of Tollinger/Kay dispersion model (2001). Following the guide at: Tutorial for adding relaxation dispersion models to relax.
Added the output from relax after analysis of all models. Progress sr #3071 - Implementation of Tollinger/Kay dispersion model (2001). Following the guide at: Tutorial for adding relaxation dispersion models to relax.
Removed the size variable from the dispersion model list GUI window as it is no longer used.
Added the k_AB and k_BA conversion equations to the dispersion parameter table in the user manual.
Changed reference to Tollinger et al. instead of Tollinger/Kay. Progress sr #3071 - Implementation of Tollinger/Kay dispersion model (2001). Following the guide at: Tutorial for adding relaxation dispersion models to relax.
Fixes for the dispersion GUI tests for the changes to the model list GUI element.
Added the button for the interatom.define user function in preparation for the MQ dispersion data. This is in the dispersion tab of the GUI.
The return_cpmg_frqs() and return_spin_lock_nu1() functions now return numpy arrays. These are functions from specific_analyses.relax_disp.disp_data.
Speed ups for the optimisation of all of the R_1ρ dispersion models. The spin-lock field strength data structure is now converted from Hz to rad.s^-1 in the dispersion target function initialisation. Previously the conversion was happening multiple times per target function call. This has a noticeable effect on the test suite timings.
Some small speed ups for the TP02 R_1ρ dispersion model optimisation. Some unneeded calculations and aliases were removed.
Added the write-out of 'δω' and 'k_AB' for model TSMFK01, when performing auto-analysis. Progress sr #3071 - Implementation of Tollinger/Kay dispersion model (2001). Following the guide at: Tutorial for adding relaxation dispersion models to relax.
Added to calculate the tau_cpmg times when model is TSMFK01. Progress sr #3071 - Implementation of Tollinger/Kay dispersion model (2001). Following the guide at: Tutorial for adding relaxation dispersion models to relax.
Optimized the target function for model TSMFK. Progress sr #3071 - Implementation of Tollinger/Kay dispersion model (2001). Following the guide at: Tutorial for adding relaxation dispersion models to relax.
Added the conversion to k_AB from k_ex and p_A. k_AB = k_ex * (1.0 - p_A). Progress sr #3071 - Implementation of Tollinger/Kay dispersion model (2001). Following the guide at: Tutorial for adding relaxation dispersion models to relax.
Some more speed ups for the R_1ρ dispersion models. For many models, the square of the spin-lock field strength is a part of the equations. Therefore this is now pre-calculated when the target function is initialised.
Added the relaxation dispersion documentation to all of the value user function documentation.
Fix for the CPMG dispersion sample script - the numeric solution model name was not correct.
Fix for the dispersion model list in the GUI - the R_1ρ models were mixed up.
Added a sample script for an off-resonance R_1ρ dispersion analysis.
Created the empty specific_analyses.relax_disp.optimisation module. This will contain functions and other objects relating to the optimisation of the dispersion models.
Fixed bug, where k_ex to k_AB where not possible if the model does not contain parameter p_A. The conversion is now skipped. Progress sr #3071 - Implementation of Tollinger/Kay dispersion model (2001). Following the guide at: Tutorial for adding relaxation dispersion models to relax.
Added the conversion to k_BA from k_ex and p_A. Progress sr #3071 - Implementation of Tollinger/Kay dispersion model (2001). Following the guide at: Tutorial for adding relaxation dispersion models to relax.
Added system test for testing conversion to k_BA from k_ex and p_A. Progress sr #3071 - Implementation of Tollinger/Kay dispersion model (2001). Following the guide at: Tutorial for adding relaxation dispersion models to relax.
Fix for passing system test on Windows with Python 32. Precision lowered by 2 decimals. Progress sr #3071 - Implementation of Tollinger/Kay dispersion model (2001). Following the guide at: Tutorial for adding relaxation dispersion models to relax.
Added system tests for conversion of k_ex to k_AB/k_BA for models where k_ex and p_A is present. Progress sr #3071 - Implementation of Tollinger/Kay dispersion model (2001). Following the guide at: Tutorial for adding relaxation dispersion models to relax.
Modified headers for scripts producing analysis for data which is full or truncated. Progress sr #3071 - Implementation of Tollinger/Kay dispersion model (2001). Following the guide at: Tutorial for adding relaxation dispersion models to relax.
Created the dispersion default_value_doc object. This table is needed for the value.set user function.
Huge speed win for the relaxation dispersion analysis - optimisation now uses the multi-processor. The relaxation dispersion optimisation has been parallelised at the level of the spin clustering. It uses Gary Thompson's multi-processor framework. This allows the code to run on multi-core, multi-processor systems, clusters, grids, and anywhere the OpenMPI protocol is available. Because the parallelisation is at the cluster level there are some situations, whereby instead of optimisation being faster when running on multiple slaves, the optimisation will be slower. This is the case when all spins being studied in clustered into a small number of clusters. It is also likely to be slower for the minimise user function when no clustering is defined, due to the overhead costs of data transfer (but for the numeric models, in this case there will be a clear win). The two situations where there will be a huge performance win is the grid_search user function when no clustering is defined and the Monte Carlo simulations for error analysis.
Decreased the number of grid increments in the dispersion sample scripts from 21 to 11. This is a much easier optimisation problem than the other analyses in relax, so 21 increments is an overkill. It also takes far too long for some of the models due to the high number of parameters.
Removed a tonne of unused imports from the modules of the specific_analyses.relax_disp package.
Deselected most of the default dispersion models from the dispersion GUI model list. Now only one analytic and numeric model is selected per experiment type. This is to hint to the user that maybe they shouldn't just use all models.
Added desc. item for model TSMFK01. Progress sr #3071 - Implementation of Tollinger/Kay dispersion model (2001). Following the guide at: Tutorial for adding relaxation dispersion models to relax.
Added TSMFK01 to model overview table. Progress sr #3071 - Implementation of Tollinger/Kay dispersion model (2001). Following the guide at: Tutorial for adding relaxation dispersion models to relax.
Added subsection with TSMFK01 model. Progress sr #3071 - Implementation of Tollinger/Kay dispersion model (2001). Following the guide at: Tutorial for adding relaxation dispersion models to relax.
Fix for adding TSMFK01 to sample scripts. Progress sr #3071 - Implementation of Tollinger/Kay dispersion model (2001). Following the guide at: Tutorial for adding relaxation dispersion models to relax.
Updated the relax_disp_trunc.py script for Flemming Hansen's CMPG test data.
Started to create the relax_disp.catia_input user function. The frontend has been written and a stub of a function for the backend. The new specific_analyses.relax_disp.catia module has been created for this.
Created the Relax_disp.test_hansen_catia_input system test. This is to check the output of the relax_disp.catia_input user function.
The relax_disp.catia_input user function now creates the main CATIA input file and all R_2eff data files.
Created a script for converting Flemming Hansen's data into CATIA input files. This is for checking the relax_disp.catia_input and relax_disp.catia_execute user functions.
Fix for the CATIA main execution file created by relax_disp.catia_input. The CATIA DataDirectory needs a '/' at the end.
Improvements to the relax_disp.catia_input user function. On top of general improvements, the global parameter and parameter set files are now created.
More improvements for the relax_disp.catia_input user function. The output directory for CATIA results is now an argument for the main backend function. This directory is now also created, as required by CATIA.
Implemented the relax_disp.catia_execute user function. This is modelled on the palmer.execute user function.
The relax_disp.catia_input user function now has a GUI icon associated with it.
Added the CATIA input files generated by relax for Flemming Hansen's truncated CPMG data set.
Rearranged the numeric CPMG models in the dispersion model list in the GUI.
The main CATIA input file requires the chemical shifts and R₁ values to be fixed, even when missing. This is for the relax_disp.catia_input user function.
Added Tollinger reference. Progress sr #3071 - Implementation of Tollinger/Kay dispersion model (2001). Following the guide at: Tutorial for adding relaxation dispersion models to relax.
Added Tollinger model TSMFK01 to sample scripts. Progress sr #3071 - Implementation of Tollinger/Kay dispersion model (2001). Following the guide at: Tutorial for adding relaxation dispersion models to relax.
Fixed several typo errors of "Is it selected"->"It is selected". A copy-paste error which has spread. Progress sr #3071 - Implementation of Tollinger/Kay dispersion model (2001). Following the guide at: Tutorial for adding relaxation dispersion models to relax.
Spacing fixes for the Tollinger01 Bibtex entry for the author initials.
Removed some strange characters from the Tollinger01 Bibtex abstract.
Fix for some inline references in the dispersion chapter of the user manual.
Enabled the parallelisation of Monte Carlo simulations for the relaxation dispersion analysis.
Created a set of scripts for testing out the multi-processor abilities of the dispersion analysis.
Added Remco Sprangers' truncated ClpP data to test_suite/shared_data/dispersion/Spranger_ClpP. This is the data attached to https://web.archive.org/web/gna.org/task/?7712#comment6, and it will be used for testing the implementation of the MQ NS 2-site model, when added to relax.
Concatenated the peak intensity files.
Created a relax script for analysing Remco Sprangers' ClpP data with the MQ NS 2-site model. This currently does not work, as the model is absent.
Modified the dispersion auto-analysis to check if peak intensity errors have been pre-calculated. This allows the user to perform custom analyses and the auto-analysis will then not overwrite these values.
Bug fixes for the averaging of peak intensity errors in the dispersion analysis. This is in the specific_analysis.relax_disp.disp_data.average_intensity() function.
Fix for the docstring formula in lib.dispersion.two_point.calc_two_point_r2eff_err().
Updated the relax script for analysing Remco Sprangers' ClpP data with the MQ NS 2-site model. The error analysis has been removed as it is identical to what the auto-analysis does.
Renamed the directory of Remco Sprangers' CPMG dispersion data to correctly spell his name.
Updated the script for Remco Sprangers' MQ CPMG data.
Created the Relax_disp.test_sprangers_cpmg_data_auto_analysis system test. This checks the MQ NS 2-site model against Remco Sprangers' MQ CPMG data using the auto-analysis.
Fixes for the checks of the new Relax_disp.test_sprangers_cpmg_data_auto_analysis system test. The MQ NS 2-site model checks were still set up to those of the Relax_disp.test_hansen_cpmg_data_auto_analysis system test.
Added the MQ NS CPMG 2-site model to the dispersion variables. This follows the tutorial for adding relaxation dispersion models at Tutorial for adding relaxation dispersion models to relax The new dispersion variable MODEL_MQ_NS_CPMG_2SITE has been added. As this is a new data type, multi-quantum CPMG, the new MODEL_LIST_MQ_CPMG and MODEL_LIST_MQ_CPMG_FULL lists have been created.
Rearranged the documentation for the relax_disp.select_model user function to simplify the text.
Created the lib.text.gui.dwH Unicode string for use with the MQ NS 2-site dispersion model.
Added the MQ NS CPMG 2-site model to the relax_disp.select_model user function frontend. This follows the tutorial for adding relaxation dispersion models at Tutorial for adding relaxation dispersion models to relax#The relax disp.select model user function front end Two new sections were added to the user function docstring for the MQ CPMG and MQ R_1ρ experiment types.
Added support for the MQ NS CPMG 2-site model to the relax_disp.select_model user function back end. This is the numeric solution for 2-site exchange for multi-quantum CPMG-type data. This follows the tutorial for adding relaxation dispersion models at Tutorial for adding relaxation dispersion models to relax#The relax disp.select model user function back end.
Added support for the new 'δω_H' dispersion parameter. This is needed for the MQ NS CPMG 2-site model support. This follows the tutorial for adding relaxation dispersion models at Tutorial for adding relaxation dispersion models to relax#Adding support for the parameters.
Improved the RelaxError from the relax_disp.exp_type user function when an invalid experiment type is set.
Added the multi-quantum CPMG and R_1ρ experiment types to the dispersion variables. This is needed for the MQ NS CPMG 2-site model. This follows the tutorial for adding relaxation dispersion models at Tutorial for adding relaxation dispersion models to relax#Creating a new experiment type.
Added relaxation dispersion model lists for the MQ R_1ρ models. These are stubs as no MQ R_1ρ models are yet supported by relax.
Added support for the MQ dispersion data type to the specific_analyses.relax_disp.disp_data module. This is needed for the MQ NS CPMG 2-site model. This follows the tutorial for adding relaxation dispersion models at Tutorial for adding relaxation dispersion models to relax#Creating a new experiment type.
Added support for the MQ dispersion data types to the rest of relax. This is needed for the MQ NS CPMG 2-site model, and the changes affect the dispersion data checks and the dispersion target functions. This follows the tutorial for adding relaxation dispersion models at Tutorial for adding relaxation dispersion models to relax#Creating a new experiment type.
Updated the Relax_disp.test_sprangers_cpmg_data_auto_analysis system test for 'MQ CPMG' data. This also affects the script in the shared_data test suite directory. The relax_disp.exp_type user function exp_type argument has been changed from 'CPMG' to 'MQ CPMG'.
Updated the relax_disp.exp_type user function for the new 'MQ CPMG' and 'MQ R1rho' experiment types. This is needed for the MQ NS CPMG 2-site model. This follows the tutorial for adding relaxation dispersion models at Tutorial for adding relaxation dispersion models to relax#Creating a new experiment type.
Created the MQ NS CPMG 2-site model target function. This follows the tutorial for adding relaxation dispersion models at Tutorial for adding relaxation dispersion models to relax#The target function.
Added the MQ NS CPMG 2-site R_1ρ calculating function to the relax library. This is the 2-site numeric solution for multi-quantum CPMG-type data. This follows the tutorial for adding relaxation dispersion models at Tutorial for adding relaxation dispersion models to relax#The relax library.
Updated the MQ NS CPMG 2-site model target function to match the function in the relax library.
Decreased the grid increments in the Relax_disp.test_sprangers_cpmg_data_auto_analysis system test. This is to speed up this test.
Some small changes for the script for optimising Sprangers' ClpP MQ CPMG data.
Added the MQ NS CPMG 2-site model to the dispersion auto-analysis. This is the 2-site numeric solution for multi-quantum CPMG-type data. This follows the tutorial for adding relaxation dispersion models at Tutorial for adding relaxation dispersion models to relax#The auto-analysis.
Added the MQ NS CPMG 2-site model to the GUI model list. This is the 2-site numeric solution for multi-quantum CPMG-type data. This follows the tutorial for adding relaxation dispersion models at Tutorial for adding relaxation dispersion models to relax#The GUI.
Rearranged the 'Implemented models' subsection of the dispersion chapter of the manual.
Fixed the MQ NS CPMG 2-site model description in the relax_disp.select_model user function. The magnitisation vector is 2D, not 3D.
Added a latex definition for the δω_H dispersion parameter and added the 'MQ' abbreviation.
Added the MQ NS CPMG 2-site model to the relax user manual. This is the 2-site numeric solution for multi-quantum CPMG-type data. This follows the tutorial for adding relaxation dispersion models at Tutorial for adding relaxation dispersion models to relax#The relax manual.
Simplified the MQ NS CPMG 2-site model code in lib.dispersion.
Fixes for the MQ NS CPMG 2-site model equations in the user manual.
Rearrangements of the tables in the dispersion chapter of the user manual. The tables have been shifted out into their own LaTeX files, and all dispersion model tables have been concatenated into one.
Edited the MQ abbreviation in the user manual.
Fixed some bad referencing in the dispersion chapter of the manual.
Docstring fix for the lib.dispersion.mq_ns_cpmg_2site.populate_matrix() function.
Fix for a bug in the specific_analyses.relax_disp.disp_data.loop_point() function introduced at r21060.
Speed ups for the Relax_disp.test_sprangers_cpmg_data_auto_analysis system test. This test does not pass yet, but this should allow the test to complete in under an hour.
Added some value.set user function calls to the script for Sprangers' ClpP data.
Added some value.set calls to the Relax_disp.test_sprangers_cpmg_data_auto_analysis system test. These user function calls will be used to test a new concept of fixing parameters in the grid search. The δω and δω_H parameters are fixed to the experimental values, as described in the README file from Remco Sprangers (in test_suite/shared_data/dispersion/Sprangers_ClpP).
Changed the operation of the grid search for the relaxation dispersion analysis. If a parameter is a simple floating number type and it already has a value, then the grid search over that dimension is fixed. The grid increments are set to 1, and the upper and lower bounds set to the parameter value. This allows parameters to be pre-set, if known from experiment. They will nevertheless be optimised via the minimise user function.
Added a printout for the pre-set dispersion parameter skipping in grid search.
Updated the dispersion grid search function to user the loop_parameters() function. This is an important fix as the specific_analyses.relax_disp.optimisation.grid_search_setup() function was not matching the rest of the dispersion code, hence the parameters of the grid increments and bounds were not matching the parameter vector, scaling matrix, target function parameter depacking, etc.
A bit of help for some of the R_1ρ dispersion model system tests. These now fail after a fundamental fix. The problem is only due to the very coarse grid search size - a finer grid search allows the solution to be correctly found. However as this is far too slow, instead the k_ex parameter is set to be close to the solution to skip a grid search dimension.
Some basic fixes for the Relax_disp.test_hansen_catia_input system test. The relax_disp.catia_input user function is not complete, but this allows the Relax_disp system tests to pass.
The dispersion multi-processor optimisation code now prints out its own simulation messages. This is to fix bug #21190. The memo object now is feed in the spin IDs of the cluster and stores this as the cluster_name variable. This is used by the results object run() method, which is run on the master at the end, to print out a message along the lines of "Simulation X, cluster yyy". Therefore the message is only printed out once the calculation of that slave command is complete and returned to the master.
Replaced all usage of scipy.linalg.expm() with lib.linear_algebra.matrix_exponential.matrix_exponential(). This is for the functions of the lib.dispersion package used for the relaxation dispersion numeric solution models. The change eliminates a bug in the scipy function which uses the Pade approximation which fails horribly for the complex part of the matrix. The real part looks good, but the complex part looks to have nasty truncation artefacts which is propagated and amplified through the Bloch-McConnell equations.
Modified the Relax_disp.test_sprangers_cpmg_data_auto_analysis system test so the models are programatically changed.
Changes to the Sprangers ClpP data analysis script.
Simplified the Relax_disp.test_sprangers_cpmg_data_auto_analysis system test script. The p_A and k_ex parameters are now also pre-set to speed things up.
Added a script and results files for the base R2eff model for Remco Sprangers' ClpP data.
Fixes for the R_2eff data files for Sprangers ClpP data.
Artificially increased the errors in Sprangers ClpP data to match the publication. The R_2eff errors are simply multiplied by 5, as the errors from the paper cannot be replicated.
Converted the Relax_disp.test_sprangers_cpmg_data_auto_analysis system test to not use the auto-analysis. The test has been renamed to Relax_disp.test_sprangers_data_to_mq_ns_cpmg_2site. The optimisation is now for the cluster and has been severely cut back. The MQ NS CPMG 2-site model appears to be rubbish anyway - it looks to be indeterminate with multiple solutions, and possibly infinite lines of solutions. The test now passes, and quickly.
Created the Relax_disp.test_sprangers_data_to_mq_cr72 system test. This was copied from the Relax_disp.test_sprangers_data_to_mq_ns_cpmg_2site system test and the model changed to MQ CR72. This follows the tutorial for adding relaxation dispersion models at Tutorial for adding relaxation dispersion models to relax#The test suite.
Added the MQ CR72 model to the dispersion variables. This is the Carver and Richards (1972) 2-site model expanded for MQ CPMG data by Korzhnev et al., 2004. This follows the tutorial for adding relaxation dispersion models at Tutorial for adding relaxation dispersion models to relax#Adding the model to the list.
Added the MQ CR72 model to the relax_disp.select_model user function frontend. This is the Carver and Richards (1972) 2-site model expanded for MQ CPMG data by Korzhnev et al., 2004. This follows the tutorial for adding relaxation dispersion models at Tutorial for adding relaxation dispersion models to relax#The relax disp.select model user function front end.
Added support for the MQ CR72 model to the relax_disp.select_model user function back end. This is the Carver and Richards (1972) 2-site model expanded for MQ CPMG data by Korzhnev et al., 2004. This follows the tutorial for adding relaxation dispersion models at Tutorial for adding relaxation dispersion models to relax#The relax disp.select model user function back end.
Created the MQ NS CPMG 2-site model target function. This is the Carver and Richards (1972) 2-site model expanded for MQ CPMG data by Korzhnev et al., 2004. This follows the tutorial for adding relaxation dispersion models at Tutorial for adding relaxation dispersion models to relax#The target function.
Added the MQ CR72 R_2eff calculating function to the relax library. This is the Carver and Richards (1972) 2-site model expanded for MQ CPMG data by Korzhnev et al., 2004. This follows the tutorial for adding relaxation dispersion models at Tutorial for adding relaxation dispersion models to relax#The relax library. The corresponding target function was updated to input the correct arguments.
Added the MQ CR72 model to the dispersion auto-analysis. This is the Carver and Richards (1972) 2-site model expanded for MQ CPMG data by Korzhnev et al., 2004. This follows the tutorial for adding relaxation dispersion models at Tutorial for adding relaxation dispersion models to relax#The auto-analysis.
Added the MQ CR72 model to the GUI model list. This is the Carver and Richards (1972) 2-site model expanded for MQ CPMG data by Korzhnev et al., 2004. This follows the tutorial for adding relaxation dispersion models at Tutorial for adding relaxation dispersion models to relax#The GUI.
A number of fixes for the lib.dispersion.mq_cr72 module.
The lib.dispersion.mq_cr72 module now more closely resembles the cr72 module in syntax.
Added a relax script for the MQ CR72 model optimised using Flemming Hansen's CPMG data. This is to demonstrate, though not exactly successfully, that the MQ CR72 model can collapse to the CR72 model. The imperfection might be due to truncation artefacts in the sin ratio in the mD and mZ factors. The results files and output log file from the script have been added to the repository as well.
Updates for the script and results for the MQ CR72 model optimised using Flemming Hansen's CPMG data.
Added a script and results files for optimising Sprangers' ClpP MQ CPMG data to the MQ CR72 model.
Bug fix for the dispersion specific loop_parameters() function for the multiple quantum models. The δω and δω_H parameters were being interleaved rather than all δω for all spins first and then all δω_H. The result was that these parameters were being mixed up in the MQ model target functions when clustering was activated, causing total failure of the MQ models.
Added a script and results files for optimising Sprangers' ClpP MQ CPMG data to the MQ CR72 model. This is with all spins clustered. It complements the files which are used for the pre-run results of the auto-analysis.
Better spacing in the model table of the relaxation dispersion chapter of the relax manual.
Added the Tollinger et al., 2001 reference for the NS CPMG 2-site expanded model. This reference was communicated in a private email.
Improvements for the LaTeX maths commands used in the dispersion chapter of the user manual.
Added Skrynnikov and Tollinger to the copyright notice in lib/dispersion/ns_cpmg_2site_star.py. I can now see that the code derives from the funNumcpmg.m of the sim_all.tar file (https://gna.org/support/download.php?file_id=18404) attached to https://web.archive.org/web/gna.org/task/?7712#comment5. This sim_all.tar file is the original code of Nikolai and Martin.
Modified the relaxation dispersion auto-analysis to take nesting of MQ models. This is specifically the nesting of the analytic MQ CR72 model and the MQ NS CPMG 2-site models. The analytic solution is now used as the optimisation starting point for the numeric model.
Used the \imath LaTeX symbol for complex numbers in the dispersion chapter of the manual.
Added scripts and results for optimising Sprangers' ClpP MQ CPMG data to the MQ NS CPMG 2-site model. This includes two scripts for non-clustered followed by clustered analysis using the MQ CR72 model in the auto-analysis so its parameters will be used as the optimisation starting point for the MQ NS CPMG 2-site model. The results files for both scripts have been added to the repository.
Added the MQ CR72 model to the relax user manual. This is the Carver and Richards (1972) 2-site model expanded for MQ CPMG data by Korzhnev et al., 2004. This follows the tutorial for adding relaxation dispersion models at Tutorial for adding relaxation dispersion models to relax#The relax manual.
Modified the δω_H symbol in the relax user manual.
Created a 'TODO' section in the dispersion chapter of the relax user manual. This lists all of the features and models currently missing from the dispersion analysis in relax.
Added the original Maple script to the lib.dispersionns_cpmg_2site_expanded module docstring for reference. This was sent by Nikolai in a private communication.
More expansion of the lib.dispersionns_cpmg_2site_expanded module docstring for reference. The link https://web.archive.org/web/gna.org/task/?7712#comment8 to the p3.analytical script in the Gna! tasks has been added and the contents of the sim_all.tar file funNikolai.m has been copied into the docstring as well.
Epydoc docstring fixes to allow the API documentation to be properly compiled.
Python 3 fix for the lib.dispersion.mq_ns_cpmg_2site module. The numpy.linalg.matrix_power requires an integer power, but Python 3 was creating a floating point number for the 'fact' variable.
Updated the Relax_disp.test_sprangers_data_to_mq_cr72 system test so it passes. The parameters found in the analysis located in the directory test_suite/shared_data/dispersion/Sprangers_ClpP/mq_cr72_analysis_clustered have been used as the starting point.
A number of Python 3 fixes.
Python 3 fixes for the dispersion data key generation and the data assembly. The specific_analyses.relax_disp.disp_data.return_param_key_from_data() function was generating different keys for Python 2 and 3. This has been fixed. The return_r2eff_arrays() function has also been modified to correctly check for these keys.
Removed an insanely large log file from the Flemming Hansen dispersion data directories. This is the log file for the CPMGFit analysis.
A large number of fixes for the relaxation dispersion system tested needed for the fix which changed the format of the keys by which the R_2eff/R_1ρ data is accessed.
Updated the Relax_disp.test_sprangers_data_to_mq_ns_cpmg_2site system test to allow it to pass.
Created the new Relax_disp.test_hansen_cpmg_data_auto_analysis_numeric system test. This will be used to test a new feature whereby pure numeric models will be used in the auto-analysis.
Added the model_class variable to the relaxation dispersion auto-analysis class.
Changed the new dispersion auto-analysis class variable model_class to the numeric_only flag.
Created list variables of all analytic and numeric dispersion models. These are the MODEL_LIST_ANALYTIC and MODEL_LIST_NUMERIC lists in the module specific_analyses.relax_disp.variables.
Fix for the hansen_data.py dispersion auto-analysis script used for a number of system tests. The numeric_only flag was not being handled correctly.
Implemented the numeric only option for the dispersion auto-analysis. If the numeric_only flag is set to True, then no analytic models will be used in the final model selection.
Completed the Relax_disp.test_hansen_cpmg_data_auto_analysis_numeric system test. This now checks all the optimised parameter values and makes sure that no CR72 model was selected.
Added a new button to the button bar in the relaxation dispersion GUI analysis tab. This is a button used to launch the value.set user function to allow the user to pre-set certain parameters so that they are not used in the grid search.
Created a GUI element for the numeric_only flag of the auto-analysis for the dispersion GUI tab. This defaults to false to allow all model types to be used.
Loosened the Relax_disp.test_sprangers_data_to_mq_ns_cpmg_2site system test to allow it to pass on Mac OS X.
Fixes to allow the Mf.test_mf_auto_analysis system test to pass on Mac OS X. The simulated event.GetPosition() method in the Fake_right_click class the file test_suite/gui_tests/model_free.py must return a wx.Point object and not a Python tuple. The gui.components.base_list.Base_list.on_right_click() method has also been modified with a wx.Yield() call to allow the test to pass.
Loosened some of the relaxation dispersion system tests to allow them to pass on MS Windows.
Commented out some checks of the Relax_disp.test_hansen_cpmg_data_auto_analysis_numeric system test. This is to allow this test to pass on 32-bit GNU/Linux systems. The numeric model optimisation is incomplete but different between the 32-bit and 64-bit systems.
Fix for the relaxation dispersion system test tearDown() method. The rmtree function is no longer user, rather the test_suite.clean_up.deletion() function is being used to handle the issue of MS Windows not releasing the file in time.
Fix for the test_suite.clean_up.deletion() method for another MS Windows problem. Sometimes the failed rmtree() call actually deletes the files and throws the WindowsError error. Therefore the second rmtree() call will throw another WindowsError for the missing files. This is now caught.
Elimination of the relaxation dispersion system test tearDown() method. The functionality is fully covered by the base system test method.
Shifted all of the numerical dispersion code to use the internal matrix power function. Instead of using the numpy.linalg.matrix_power() function, the relax lib.linear_algebra.square_matrix_power() function is being used instead. This allows the code to run on many older systems, as the numpy function is relatively new.
Updated the Relax_disp.test_hansen_cpmg_data_to_ns_cpmg_2site_star_full system test.
Fix for the lib.dispersion.cr72 module for early Python versions. For Python 2.5 and earlier, the math.acosh() function does not exist. Therefore the numpy equivalents are now being used.
Loosened the checks for the Relax_disp.test_hansen_cpmg_data_to_ns_cpmg_2site_star_full system test. This is to allow the test to pass on 32-bit Linux systems.
Caught a divide by zero in the specific_analyses.relax_disp.disp_data.return_offset_data() function. This was identified by turning all numpy warnings to errors.
More loosening of the Relax_disp.test_hansen_cpmg_data_to_ns_cpmg_2site_star_full system test. This is now for 64-bit Mac OS X to pass.
The dispersion GUI analysis cluster_update() method is now thread safe. This removes many error messages when running the dispersion analysis in the GUI, especially for Mac OS X systems.
The dispersion data return_cpmg_frqs() and return_spin_lock_nu1() functions are now safer. These specific_analyses.relax_disp.disp_data module functions can now be called when no data is present.
Fixes for the calc user function for the dispersion analysis. This now does something logical for the non-R2eff models. The chi-squared value is now being calculated and stored. Previously this was only calculating the R_2eff/R_1ρ values for fixed relaxation time period data for the R2eff model and failing for all others. Now the pre-existing _back_calc_r2eff() method is used to back-calculate and store the chi-squared value.
Redesigned the Relax_disp.test_hansen_cpmg_data_to_ns_cpmg_2site_star_full system test. The R_2A⁰ and R_2B⁰ rates cannot be distinguished for this data, therefore there was no unique solution. This resulted in too much variability between 32 and 64-bit systems as well as different operating systems. Instead a single calc user function call is used to determine the chi-squared value for a fixed set of parameters.
Loosened the test_hansen_cpmg_data_to_ns_cpmg_2site_star_full system test for Mac OS X. Even the calc user function does not help, the results are quite different between different systems.
The specific API calculate_r2eff() method for the dispersion analysis is now private. This is not part of the API, so it must be made private for the test suite to pass.
Fix for the Mf.test_mf_auto_analysis system test on MS Windows. The Fake_right_click.GetPosition() method now returns a valid position. This is the original (10, 10) position.
Fix for a bug introduced earlier - the call to the calculate_r2eff() must also be made private.
Fixes for 2 Relax_disp GUI tests to match the previous model-free fixes. The Fake_right_click.GetPosition() method now returns a wx.Point object.
Added test data where both the spin-lock time, the spin lock offset and the spin lock field is varied. The data is published in "Kjaergaard, M., Andersen, L., Nielsen, L.D. & Teilum, K. (2013). A Folded Excited State of Ligand-Free Nuclear Coactivator Binding Domain (NCBD) Underlies Plasticity in Ligand Recognition. Biochemistry, 52, 1686-1693" with experimental conditions that "off-resonance R_1ρ relaxation dispersion experiments on ¹⁵N were recorded at 18.8 T and 31 C." and "using the pulse sequence of Mulder et al. with spin-lock field strengths from 431 to 1649 Hz and offsets ranging from 0 to 10000 Hz."
Shifted the NS CPMG 2-site expanded model to the top of the CPMG numerical solutions in the manual. This is because this is the default model which should be used in most cases.
A 20-25% speed increase for the NS CPMG 2-site expanded dispersion model. Many repetitive mathematical operations have been eliminated and the equations have been changed to optimise the calculation speed.
Modified settings script for R_1ρ test dataset.
Fix for the amsmath LaTeX package in the user manual. It needs to be after the hyperref package, as hyperref clobbers a number of amsmath features.
Added all of the equations for the NS CPMG 2-site expanded dispersion model to the relax manual. These are essentially the source code modified to look good in LaTeX.
Fix for the NS CPMG 2-site expanded model equations in the manual.
Better section spacing in the dispersion chapter of the manual. Each model section is now on a new page.
Fix for the display of the spin-lock ν₁ values in the dispersion GUI tab. This was reported by Troels at http://thread.gmane.org/gmane.science.nmr.relax.devel/4708. The GUI spectrum element at gui.components.spectrum was at fault, the add_disp_point() method was buggy.
Fix for the right click pop up menu entry "Set the spin-lock field" in the dispersion GUI tab. This is for the spectra list relax_disp.spin_lock_field user function call. The reference spectra are now detected and the field value set to None. This fix has been propagated to the relax_disp.cpmg_frq user function menu entry as well.
Correcting the R_1ρ settings script for the right calculation of the spin-lock offset, omega_rf, in ppm when offset values are provided in Hz.
Added ZQ and DQ data to the TODO list in the dispersion chapter of the manual.
Fix for the relaxation dispersion specific private _cluster_ids() method. This was identified at http://thread.gmane.org/gmane.science.nmr.relax.devel/4716. The cluster data structure was not being referenced correctly.
Added some lines to the end of the script UI section of the dispersion chapter about custom protocols.
Added a new section to the dispersion chapter of the manual for comparing different dispersion software. This is an expansion of the table in the paper draft.
Updates for the dispersion software comparison section of the user manual.
Bug fix for the MQ NS CPMG 2-site model. This was found with the aid of private feedback from Dmitry Korzhnev and him emailing his cpmg_fitd9 program. The problem is that he defines the 'n' parameter as half of a CPMG block. The code was however assuming that 'n' is a full CPMG block.
Added ZZ exchange as a missing feature to the dispersion chapter of the manual.
Added Dmitry Korzhnev's Fyn SH3 domain data for Asp 9 to the repository. This is from Dmitry M. Korzhnev, Philipp Neudecker, Anthony Mittermaier, Vladislav Yu. Orekhov, and Lewis E. Kay (2005) Multiple-site exchange in proteins studied with a suite of six NMR relaxation dispersion experiments: An application to the folding of a Fyn SH3 domain mutant. 127, 15602-15611 (doi: http://dx.doi.org/10.1021/ja054550e). It consists of the ¹H SQ, ¹⁵N SQ, ZQ, DQ, ¹H MQ and ¹⁵N MQ data for residue Asp 9 of the Fyn SH3 domain mutant.
Added the results from Korzhnev's cpmg_fit program for the Asp9 Fyn SH3 dispersion data.
Created a relax state for the R_2eff SQ data of Korzhnev et al., 2005.
Added printouts for the overfit_deselect() specific API method for the dispersion analysis. This is to inform the user whenever spins are deselected and why. This is to help avoid user confusion.
Started to add some preliminary dispersion results for the Korzhnev data.
Started the conversion of the MQ NS CPMG 2-site model to MMQ 2-site. This follows from the post at http://article.gmane.org/gmane.science.nmr.relax.devel/4734.
Renamed all of the MQ NS CPMG 2-site modules and functions for the change to MMQ 2-site. This follows from the post at http://article.gmane.org/gmane.science.nmr.relax.devel/4734.
Added the ZQ and DQ CPMG experiment types to the dispersion variables. This is needed for the MQ NS CPMG 2-site model change to MMQ 2-site and follows from the post at http://article.gmane.org/gmane.science.nmr.relax.devel/4734. This follows the tutorial for adding relaxation dispersion models at Tutorial for adding relaxation dispersion models to relax#Creating a new experiment type.
Created two new dispersion variables - EXP_TYPE_LIST_CPMG and EXP_TYPE_LIST_R1RHO. This will be used to simplify identifying CPMG vs. R_1ρ data types.
Added support for the ZQ and DQ CPMG data type to the specific_analyses.relax_disp.disp_data module. This is needed for the MQ NS CPMG 2-site model change to MMQ 2-site and follows from the post at http://article.gmane.org/gmane.science.nmr.relax.devel/4734. This follows the tutorial for adding relaxation dispersion models at Tutorial for adding relaxation dispersion models to relax#Creating a new experiment type.
Completed the support for ZQ and DQ CPMG experiment types in relax. This is needed for the MQ NS CPMG 2-site model change to MMQ 2-site and follows from the post at http://article.gmane.org/gmane.science.nmr.relax.devel/4734. This follows the tutorial for adding relaxation dispersion models at Tutorial for adding relaxation dispersion models to relax#Creating a new experiment type.
The MMQ 2-site model target function can now handle multiple CPMG data types.
Added dispersion curve plotting to the relax script for Korzhnev et al., 2005 MMQ data.
Turned off the δω, δω_H > 0 constraint for the MMQ 2-site model.
Added a page reference back to the intro chapter in the scripting section of the dispersion chapter. This is to help the user work out how to run a relax script.
Fix for the sqrt() function in the dispersion parameter table.
Added a section to the dispersion chapter about spin clustering.
Removed most of the \clearpage commands in the dispersion chapter of the manual. There was far too much whitespace.
Added a 600x600 pixel graphic for the spin cluster for use in the user manual.
Added the cluster graphic to the cluster section of the dispersion chapter and improved the text.
Proper handling of the back-calculated dispersion data for the new MMQ 2-site model.
Shifted the optimisation printouts for the dispersion analysis out of the memo. This improved the ordering of the printed out messages when running on a cluster. Instead of having multiple optimisation printouts followed by a list of the corresponding optimised values, now they are interleaved as they should be.
Changed the definition of t_ex thanks to feedback from Nikolai Skrynnikov. This was previously defined as t_ex = 1/(2k_ex) to be compatible with CPMGFit, but has now been changed to t_ex = 1/k_ex.
Converted the IT99 dispersion model parameters to p_A and δω. This is thanks to feedback from Nikolai Skrynnikov. I have no idea why the φ_ex and p_A.δω² parameters were being used in the first place. The model results after the change are identical.
Fix for the optimised parameter printout - the parameters are now scaled. This problem was only recently introduced.
The dispersion sample scripts now have the NUMERIC_ONLY boolean variable defined.
Decreased the number of models presented to the user in the dispersion sample scripts.
The model type is now being written to file for the final run of the dispersion auto-analysis.
Added the model_type spin variable to the dispersion analysis specific PARAMS data object.
Updated the text and Grace files output for the IT99 model in the dispersion auto-analysis.
Fixes for the output of the selected mode in the dispersion auto-analysis. The correct variable is now used.
Proper fix for the printout of the optimised dispersion parameters. The loop_parameters() dispersion function is no longer used, avoiding all requirements on the current data pipe existing. This allows for proper printouts on a MPI cluster.
Added a page reference to the multi-processor section in the script section of the dispersion chapter.
Added residue 4 to the truncated CPMG data from Flemming Hansen for another test system.
Updated the CPMGFit results for Flemming Hansen's CPMG data truncated to 3 spins.
Updated the README file explaining how to convert the CPMGFit parameters to those of other software.
Updated the relax results for Flemming Hansen's CPMG data for the recent changes.
Updated the NESSY results for Flemming Hansen's data. A number of improvements have been added to NESSY including being able top optimise residues with missing data sets. A number of bugs have also been eliminated.
Updated the NESSY log for the bug fix of r1105 (in the NESSY repository).
Updated the ShereKhan results to include residue :4 and the ShereKhan numeric results. The numeric model in ShereKhan was previously buggy and did not return results. This has been fixed after I sent feedback to the authors.
Updated the software comparison document for a subset of Flemming Hansen's CPMG data. This now includes residue 4, the changes in results for all software, new NESSY results due to fixes I made in NESSY, and the new results for numeric model in ShereKhan.
Added all of the new NESSY plots for the truncated Hansen CPMG data.
Fixes for all of the system tests using Flemming Hansen's CPMG data subset. The errors are now different and the new residue 4 has to be deselected and ignored.
Created the new relax_disp.insignificance user function. This will be used to deselect all spins whereby the maximum difference in all its dispersion curves is below a certain cutoff.
Improvements for the relax_disp.insignificance user function. Text is now printed out when a spin is deselected. And all spins set to the R2eff model are skipped.
The relaxation dispersion auto-analysis now accepts the 'insignificance' argument. This is then used in the relax_disp.insignificance user function prior to the optimisation of each model, so that spins with insignificant dispersion curves are not optimised. The R2eff and No Rex models are skipped for obvious reasons.
Created an INSIGNIFICANCE variable for the relaxation dispersion sample scripts. This is to allow the user to eliminate insignificant models.
Added the insignificance dispersion auto-analysis argument to the Hansen CPMG data optimisation script.
Updated script UI section of the dispersion chapter of the user manual. This is for the recent changes to the sample scripts including the addition of the RESULTS_DIR and INSIGNIFICANCE variables.
Added the No Rex model to the R1rho_analysis.py sample script.
A number of fixes for the script UI section of the dispersion chapter of the manual. The NUMERIC_ONLY variable is now explained and the R_1ρ MODEL list has been changed to a set of reasonable models.
A GUI element for the insignificance level for the dispersion auto-analysis has been added. This defaults to 1.0. The user can input any number they wish. Checks were added for non-numerical input.
Updated the insignificance argument docstring for the dispersion auto-analysis.
The dispersion analysis GUI element now uses the float GUI element for the insignificance level. This makes sure that the user can only enter a number.
Created the Relax_disp.test_r2eff_read and Relax_disp.test_r2eff_read_spin system tests. These check the operation of the currently non-existent relax_disp.r2eff_read and relax_disp.r2eff_read_spin user functions.
Modified the Relax_disp.test_r2eff_read system test. A new disp_frq argument has been added for the relax_disp.r2eff_read user function.
Renamed specific_analyses.relax_disp.disp_data.exp_type() to set_exp_type(). This is to avoid classes with the 'exp_type' function arguments.
Small fix for the printout from specific_analyses.relax_disp.disp_data.set_exp_type().
Improved printout from the specific_analyses.relax_disp.disp_data.set_exp_type() function.
Improved printout for the relax_disp.cpmg_frq user function.
Improved printout for the relax_disp.spin_lock_field user function.
Implemented the relax_disp.r2eff_read user function. Bot the frontend and backend have been implemented and are functional.
Created the Relax_disp.test_hansen_cpmg_data_auto_analysis_r2eff system test. This is to test the full dispersion auto-analysis on Flemming Hansen's CPMG data using the original R_2eff data rather than the derived peak heights.
Changes for the Relax_disp.test_hansen_cpmg_data_auto_analysis_r2eff system test. The file paths have been changed.
Created files of R_2eff values and errors for Flemming Hansen's CPMG data.
File path fixes for the script of the Relax_disp.test_hansen_cpmg_data_auto_analysis_r2eff system test.
The error analysis is now skipped in the dispersion auto-analysis if the R2eff model is not given. It is then assumed that R_2eff/R_1ρ data has already been loaded into the base data pipe and hence the error analysis is not needed. This avoids fatal errors.
The specific_analyses.relax_disp.disp_data.loop_time() function can now handle no relaxation times being set.
The relax_disp.r2eff_read user function now prints out all the data which has been read. This feedback is useful for the user to know what has or has not been read into relax.
Fix for the dispersion auto-analysis if R_2eff data already exists. The data is no longer copied from the non-existent 'R2eff' data pipe.
Fixes for the dispersion specific overfit_deselect() method for when R_2eff data is read. This now no longer checks for intensity data but rather R_2eff data, as intensity data will not be present if R_2eff data is directly read rather than peak intensities.
Fixes for the Relax_disp.test_hansen_cpmg_data_auto_analysis system test. The setup of the auto-analysis could be simplified as the base data pipe can now contain R_2eff data. The R_2eff data in the 'R2eff' data pipe was no longer being read.
Some small fixes to allow the optimisation of dispersion models when no peak intensity data has been read. This is for when R_2eff data has been read instead.
The relax_disp.insignificance user function can now handle selected spins with no R_2eff/R_1ρ data.
Fixes for the Monte Carlo simulations in the dispersion analysis when R_2eff data has been read. As peak intensity data has not been read, the relaxation time period will not have been set. The _back_calc_r2eff() method can now handle this.
Improved the R_2eff errors for Flemming Hansen's CPMG data. The errors are now calculated using the data from all spins rather than a truncated subset. The errors will therefore be much more accurate.
Fix for return_index_from_disp_point() for when R_2eff/R_1ρ data is loaded rather than intensities. This specific_analyses.relax_disp.disp_data.return_index_from_disp_point() function was always subtracting 1 from the dispersion point index to take the reference spectrum into account. This however fails if R_2eff/R_1ρ data is loaded instead.
Fixes for the Relax_disp.test_hansen_cpmg_data_auto_analysis* system tests. The Relax_disp.test_hansen_cpmg_data_auto_analysis system test needed updating due to the more accurate R_2eff errors. The Relax_disp.test_hansen_cpmg_data_auto_analysis_r2eff system test also needed this change. It also no longer has a spin system for residue 4.
Fixes for all of the Relax_disp system tests which use Flemming Hansen's CPMG data. These are needed due to the improved error estimates in the data files.
Fix for a duplicated line typo in the Relax_disp.test_hansen_cpmgfit_input system test.
Fixed a typo in the user function name in the Relax_disp.test_r2eff_read_spin system test.
Fixes for the Relax_disp.test_r2eff_read_spin system test.
Implemented the relax_disp.r2eff_read_spin user function. This allows R_2eff/R_1ρ files for each spin to be read.
Fixed a docstring talking about RDC data in the dispersion analysis.
Fix for the Relax_disp.test_hansen_cpmg_data_auto_analysis_numeric system test for 32-bit Linux. The NS CPMG 2-site expanded model checks have been turned off again for residue 71 as these results are far to variable.
Another fix for the Relax_disp.test_hansen_cpmg_data_auto_analysis_numeric system test. The selected model is no longer checked for residue 71.
Loosened the checks for a number of Relax_disp system tests to allow them to pass on 32-bit Linux.
Loosened a check for the Relax_disp.test_hansen_cpmg_data_to_ns_cpmg_2site_star system test for Mac OS X.
Loosened a check for the test_hansen_cpmg_data_to_ns_cpmg_2site_star system test for MS Windows.
Added some polish to the relax_disp.exp_type user function frontend.
Created the MODEL_LIST_CPMG_NUM dispersion list variable. This is for defining in one place the list of models which require the number of CPMG blocks.
The dispersion optimisation code now checks for the relaxation time period being set for certain models. This is for the models which require the number of CPMG blocks, calculated via the relaxation time and ν_CPMG.
The dispersion target function setup now uses the new MODEL_LIST_CPMG_NUM variable.
The dispersion specific check_exp_type() function now accepts the id argument to check individual IDs.
Redesigned the relax_disp.r2eff_read and relax_disp.r2eff_read_spin user functions. These now no longer set the metadata (spectrometer frequency and experiment type) themselves. Instead an experiment ID string must be supplied. The spectrometer.frequency and relax_disp.exp_type user functions will therefore need to be called before these R_2eff functions.
Fixes for the Relax_disp.test_hansen_cpmg_data_auto_analysis_r2eff system test. This is for the changes in the relax_disp.r2eff_read user function.
Fixes and completion of the Relax_disp.test_r2eff_read and Relax_disp.test_r2eff_read_spin system tests. These now handle the new user function design and now also check all of the global and spin data.
A number of fixes for the dispersion analysis for all the recent changes.
Better MMQ data support for the dispersion specific loop_cluster() function. For the models using proton-heteronuclear multi-multiple quantum data, proton spin containers are now skipped as all the data will be analysed from the perspective of the heteronucleus.
Conversion of the format of the relaxation dispersion R_2eff/R_1ρ data structures. These are now lists of lists of lists of numpy arrays instead of pure numpy rank-4 arrays. This only affects a number of related data structures in the dispersion target function class. The main purpose is to prepare to have a different number of dispersion points per experiment, per spin, and per spectrometer frequency.
The return_cpmg_frqs() and return_spin_lock_nu1() dispersion functions now return lists of lists of arrays. The dispersion data structures are now experiment and spectrometer frequency dependent. Therefore the number of dispersion points can now be different for each.
The dispersion target function num_disp_points structure is now variable. The number of points can now be different for each experiment type and each magnetic field strength.
Added a header comment to the grace2images.py script to explain its dependence on Grace. This is thanks to feedback from Nikolai Skrynnikov.
Better organisation of the models by data type in the dispersion software comparison table in the manual.
Added Dmitry Korzhnev's cpmg_fit software to the dispersion chapter of the manual. This is in the last section of that chapter and in the software comparison table.
Added the chemex software to the dispersion chapter of the user manual.
Updated the GLOVE details in the dispersion software comparison table in the manual.
Updates for the TODO section of the dispersion chapter of the user manual. Some of the entries were rubbish.
Readded the accidentally deleted \clearpage command to keep the dispersion software table nicely formatted.
Added the scripting interface for cpmg_fit to the dispersion software comparison table in the manual.
Added constrained optimisation and Monte Carlo simulations to the dispersion software comparison table. This is for the user manual.
Added a section on open source licencing to the dispersion software comparison table. This is for the dispersion chapter of the user manual.
Updated the GUARDD details in the dispersion software comparison table of the manual.
Added a section about programming language to the dispersion software comparison table of the manual.
Added a page break for better formatting of the dispersion software comparison table of the manual.
Removed a now unneeded midrule from the dispersion software comparison table.
Editing and expansion of the dispersion software comparison table in the manual. The optimisation algorithms are now listed, where known. A number of entries and sections have also been rearranged.
More updates for the dispersion software comparison in the manual.
Updates for the grid search and GLOVE in the dispersion software comparison table in the manual.
More updates for the dispersion software comparison table in the manual.
Updated the dispersion software comparison table in the manual for GUARDD. This is based on feedback from Ian Kleckner.
A bit more editing of the dispersion software comparison table of the manual.
Expanded the abbreviations of the user manual for many relaxation dispersion terms.
Update for NESSY in the dispersion software comparison table of the manual.
Added more R_1ρ model references to the bibliography file for the manual. This includes the Trott and Palmer 2004 N-site and the Miloushev and Palmer 2005 2-site models. The Trott and Palmer 2002 R_1ρ model reference has been expanded to include all details.
Added the TP02 and MP05 R_1ρ dispersion models to the manual. These are not implemented in relax, or any of the software in the software comparison section, but are included for completeness. This was pointed out by Art Palmer.
Added the Korzhnev et al., 2005 reference to the bibliography file for the manual.
Fixes for a number of page numbers in the bibtex file for the user manual.
Expanded the numeric dispersion models to include the linear and branched 3-site models in the manual.
Removed a typo from the dispersion model table.
Rearranged the sections of the dispersion chapter of the manual.
Improvements for the supported dispersion model table in the manual. Footnotes have been added to indicate which models are not implemented yet.
Updated the TODO section of the dispersion chapter of the manual for the newly listed models.
Fix for the figure labelling in the dispersion chapter of the manual.
Small LaTeX layout changes to the dispersion chapter file.
Updated the dispersion software comparison table for the optimisation in GUARDD. I have added the 'MATLAB interior-point black magic' algorithm as MATLAB is not kind enough to explain what algorithm it is really using.
The Arrhenius analysis is also performed by cpmg_fit. This is for the dispersion software comparison table in the manual.
Added the TAP03 model to the dispersion chapter of the user manual.
Updated some ShereKhan language details in the dispersion software comparison table of the manual.
The dispersion GUI analysis now uses graphics.fetch_icon() for all icons. The gui.paths module no longer exists.
Created the Relax_disp.test_tp02_data_to_mp05 system test. This was copied from the Relax_disp.test_tp02_data_to_tp02 system test. The r1rho_off_res_tp02.py system test script was modified to handle both tests by allowing the list of models to optimise to be set via the ds.models variable. This follows the tutorial for adding relaxation dispersion models at [[Tutorial for adding relaxation dispersion models to relax#The test suite].
Added the MP05 model to the dispersion variables. This is the Miloushev and Palmer 2005 R_1ρ analytic model for 2-site off-resonance exchange. This follows the tutorial for adding relaxation dispersion models at Tutorial for adding relaxation dispersion models to relax#Adding the model to the list.
Added the MP05 model to the relax_disp.select_model user function frontend. This is the Miloushev and Palmer 2005 R_1ρ analytic model for 2-site off-resonance exchange. This follows the tutorial for adding relaxation dispersion models at Tutorial for adding relaxation dispersion models to relax#The relax disp.select model user function front end.
Added support for the MP05 model to the relax_disp.select_model user function back end. This is the Miloushev and Palmer 2005 R_1ρ analytic model for 2-site off-resonance exchange. This follows the tutorial for adding relaxation dispersion models at Tutorial for adding relaxation dispersion models to relax#The relax disp.select model user function back end.
Created the MP05 model target function. This is the Miloushev and Palmer 2005 R_1ρ analytic model for 2-site off-resonance exchange. This follows the tutorial for adding relaxation dispersion models at Tutorial for adding relaxation dispersion models to relax#The target function.
Added the MP05 R_2eff calculating function to the relax library. This is the Miloushev and Palmer 2005 R_1ρ analytic model for 2-site off-resonance exchange. This follows the tutorial for adding relaxation dispersion models at Tutorial for adding relaxation dispersion models to relax#The relax library. Just in case git-svn does not preserve the file copying history, the lib/dispersion/mp05.py file was copied from the tp02.py file.
Debugging of the MP05 dispersion model - optimisation is now setup correctly. This is the Miloushev and Palmer 2005 R_1ρ analytic model for 2-site off-resonance exchange. This follows the tutorial for adding relaxation dispersion models at Tutorial for adding relaxation dispersion models to relax#Debugging.
Fixes and improvements to the Relax_disp.test_tp02_data_to_mp05 system test. The MP05 model values, which are almost the same as the TP02 model parameters, are now being checked. The optimised parameters are now being printed out to aid in debugging. This follows the tutorial for adding relaxation dispersion models at Tutorial for adding relaxation dispersion models to relax#Debugging.
Speed ups of the Relax_disp.test_tp02_data_to_tp02 and Relax_disp.test_tp02_data_to_mp05 system tests. The optimisation precision and number of Monte Carlo simulations have both been dropped.
Added the MP05 model to the GUI model list. This is the Miloushev and Palmer 2005 R_1ρ analytic model for 2-site off-resonance exchange. This follows the tutorial for adding relaxation dispersion models at Tutorial for adding relaxation dispersion models to relax#The GUI.
Added the MP05 model to the dispersion auto-analysis. This is the Miloushev and Palmer 2005 R_1ρ analytic model for 2-site off-resonance exchange. This follows the tutorial for adding relaxation dispersion models at Tutorial for adding relaxation dispersion models to relax#The auto-analysis.
Added the MP05 model to the relax user manual. This is the Miloushev and Palmer 2005 R_1ρ analytic model for 2-site off-resonance exchange. This follows the tutorial for adding relaxation dispersion models at Tutorial for adding relaxation dispersion models to relax#The relax manual. The MP05 model was already partly in the manual, however it was listed as unimplemented. All of the tables and the dispersion chapter text has been updated for the model.
Modified the R1rho_analysis.py sample script to use the MP05 model. This is the Miloushev and Palmer 2005 R_1ρ analytic model for 2-site off-resonance exchange. This follows the tutorial for adding relaxation dispersion models at Tutorial for adding relaxation dispersion models to relax#The sample scripts.
The limitations of the 'TP03' dispersion model are now listed in the user manual.
The MP05 and NS R1rho 2-site are now nested in the dispersion auto-analysis. As the MP05 model is valid across all times scales and does not require skewed populations, its optimised parameters can be used as the starting point of optimisation of the NS R1rho 2-site numeric model. This results in huge speed ups of the numeric model as previously a grid search was being performed.
Removed all remnants of the MQ R_1ρ data type. This data type does not exist and was mostly removed, but some small bits remained.
Created the Relax_disp.test_tp02_data_to_tap03 system test. This is the Trott et al, 2003 R_1ρ analytic model for 2-site off-resonance exchange. This follows the tutorial for adding relaxation dispersion models at [[Tutorial for adding relaxation dispersion models to relax#The test suite] This was copied from the Relax_disp.test_tp02_data_to_mp05 system test.
Added the TAP03 model to the dispersion variables. This is the Trott, Abergel and Palmer 2003 R_1ρ analytic model for 2-site off-resonance exchange. This follows the tutorial for adding relaxation dispersion models at Tutorial for adding relaxation dispersion models to relax#Adding the model to the list.
Added the TAP03 model to the relax_disp.select_model user function frontend. This is the Trott, Abergel and Palmer 2003 R_1ρ analytic model for 2-site off-resonance exchange. This follows the tutorial for adding relaxation dispersion models at Tutorial for adding relaxation dispersion models to relax#The relax disp.select model user function front end.
Added support for the TAP03 model to the relax_disp.select_model user function back end. This is the Trott, Abergel and Palmer 2003 R_1ρ analytic model for 2-site off-resonance exchange. This follows the tutorial for adding relaxation dispersion models at Tutorial for adding relaxation dispersion models to relax#The relax disp.select model user function back end.
Created the TAP03 model target function. This is the Trott, Abergel and Palmer 2003 R_1ρ analytic model for 2-site off-resonance exchange. This follows the tutorial for adding relaxation dispersion models at Tutorial for adding relaxation dispersion models to relax#The target function.
Added the TAP03 R_2eff calculating function to the relax library. This is the Trott, Abergel and Palmer 2003 R_1ρ analytic model for 2-site off-resonance exchange. This follows the tutorial for adding relaxation dispersion models at Tutorial for adding relaxation dispersion models to relax#The relax library.
Debugging of the TAP03 dispersion model - optimisation is now setup correctly. This is the Trott, Abergel and Palmer 2003 R_1ρ analytic model for 2-site off-resonance exchange. This follows the tutorial for adding relaxation dispersion models at Tutorial for adding relaxation dispersion models to relax#Debugging.
Debugging of the TAP03 dispersion model. Removed a Unicode character from the lib.dispersion.tap03 module docstring to allow it to be used in Python 2. This follows the tutorial for adding relaxation dispersion models at Tutorial for adding relaxation dispersion models to relax#Debugging.
The lib.dispersion.tap03 module can now handle negative γ values. This avoids fatal errors during optimisation.
Many fixes for the lib.dispersion.tap03 module to match the original equations. The TAP03 model solution is now similar to those of TP02 and MP05.
Updated the Relax_disp.test_tp02_data_to_tap03 system test numbers to match the optimised values. These were so close to the MP05 model values that the test was passing anyway.
Added the TAP03 model to the GUI model list. This is the Trott, Abergel and Palmer 2003 R_1ρ analytic model for 2-site off-resonance exchange. This follows the tutorial for adding relaxation dispersion models at Tutorial for adding relaxation dispersion models to relax#The GUI.
Added the TAP03 model to the dispersion auto-analysis. This is the Trott, Abergel and Palmer 2003 R_1ρ analytic model for 2-site off-resonance exchange. This follows the tutorial for adding relaxation dispersion models at Tutorial for adding relaxation dispersion models to relax#The auto-analysis.
Added the TAP03 model to the relax user manual. This is the Trott, Abergel and Palmer 2003 R_1ρ analytic model for 2-site off-resonance exchange. This follows the tutorial for adding relaxation dispersion models at Tutorial for adding relaxation dispersion models to relax#The relax manual. The TAP03 model was already partly in the manual, however it was listed as unimplemented. All of the tables and the dispersion chapter text has been updated for the model.
Added the TAP03 and MP05 models to the abbreviations in the user manual.
Improvements to all of the R_1ρ model descriptions in the dispersion chapter of the manual.
Added a placeholder for the relaxation dispersion citation to the citation chapter of the manual. The bibtex entry for this will need to be updated later once the citation is published.
Added support for ¹H SQ CPMG data for the MMQ-type dispersion models. The key is to skip the protons in the spin cluster loops and to instead find the proton spin containers attached to the heteronuclei of the spins of the cluster. The EXP_TYPE_PROTON_SQ_CPMG and EXP_TYPE_PROTON_MQ_CPMG experiment type variables have been created to aid this. The MODEL_LIST_MMQ list variable has also been created to more consistently identify the MMQ-type dispersion models. The has_disp_data() function has been created to simplify the finding of dispersion data for a given cluster, experiment type, spectrometer frequency and dispersion point. The has_proton_sq_cpmg() and has_proton_mq_cpmg() are used to determine if there is proton dispersion data for the given heteronucleus. The loop_exp() function has been modified to yield the proton SQ and MQ data if present. Similarly the num_exp_types() and return_index_from_exp_type() functions exhibit different behaviour if this data is present. The return_r2eff_arrays() function now assembles all of the proton data on top of the heteronuclear data by fetching the protons attached to the heteronuclei and aliasing the correct spin for the given experiment type.
Updated the relaxation dispersion target functions. The input data structures have changed type.
Implemented the MMQ 2-site CPMG model equations [Korzhnev et al., 2005a]. The original code from Mathilde Lescanne and Dominique Marion has only slightly been modified for this change as the MQ data treatment in the Korzhnev et al., 2004 reference is the same as in the 2005 reference, but using a different notation. This has been renamed to r2eff_mmq_2site_mq(). The new r2eff_mmq_2site_sq_dq_zq() function has been added to the lib.dispersion.mmq_2site module to allows the SQ, DQ, and ZQ R_2eff data to be calculated. This function follows the notation of the 2005 paper. The populate_matrix() function has been modified to only accept one combined chemical shift difference value. It can now also accept different values for R_2A⁰ and R_2B⁰, though the mmq_2site module defaults to R_2A⁰=R_2B⁰.
The r2eff_mmq_*() functions of lib.dispersion.mmq_2site now accept different R_2A⁰ and R_2B⁰ arguments. These are set to the same thing within the dispersion target function.
Converted the spin specific 'r2', 'r2a', and 'r2b' dispersion parameters from lists to dictionaries. The new parameter keys are based on the experiment type and the spectrometer frequency. These keys are supported by the generate_r20_key() and decompose_r20_key() pair of functions in the specific_analyses.relax_disp.disp_data module. This enables support for different R₂⁰ parameters for each experiment type - a key piece of infrastructure for the MMQ models. The relax_disp.select_model user function backend was modified so the parameter list only contains one instance for each of the 'r2', 'r2a', or 'r2b' strings. The specific_analyses.relax_disp.parameters.loop_parameters() function was modified so that the R₂⁰key rather than frequency index is returned for the R₂⁰ parameters. Many other code changes were required.
The R₂⁰ values are now correctly handled in the dispersion target function for MMQ-type data.
Simplified the MMQ 2-site dispersion model target function. The r2eff_mmq_2site_sq_dq_zq() and r2eff_mmq_2site_mq() functions from lib.dispersion.mmq_2site are now aliased by the experiment_type_setup() target function method. Both functions now have matching arguments.
Change of the base relaxation dispersion experiment types. The base CPMG-type experiment has been changed from "CPMG" to "SQ CPMG". This is for better combined proton-heteronuclear SQ, ZQ, DQ, and MQ (MMQ) data support. The relax_disp.exp_type user function now also as the proton SQ and MQ CPMG-types available to select from rather than the previous behaviour of relax automatically determining the type from the spin type. All of the CPMG experiment type variables in specific_analyses.relax_disp.variables have been renamed for better ordering. Many changes were therefore required.
Fix for the specific_analyses.relax_disp.disp_data.num_exp_types() function. This needed updating after the change in the relaxation dispersion experiment type variables.
Different relaxation time periods for each experiment is now taken into account in the dispersion code. Previously only the first relaxation time period was being used. This was fine for single data type models, but was preventing the MMQ-type models from working. Now the return_r2eff_data() function of the specific_analyses.relax_disp.disp_data module assembles and returns the relax_times data structure which has two dimensions - the experiment type and the magnetic field strength.
Added a relax script to optimise just the ¹⁵N SQ CPMG data from Korzhnev et al., 2005. The corresponding log file has also been added to the repository.
Created the Relax_disp.test_korzhnev_2005_15N_sq_data system test. This is used to check the optimisation of the ¹⁵N SQ CPMG data using the MMQ 2-site model.
Fixes for the dispersion optimisation Disp_result_command.run() method. The dispersion point loop is fixed over all dispersion points, but the 'missing' data structure has a variable length.
Big redesign of the dispersion point returning and loop_*() functions. These are the functions in the specific_analyses.relax_disp.disp_data module. The return_cpmg_frqs() and return_spin_lock_nu1() functions now no longer take the spins and spin_ids arguments. Instead they determine if a dispersion point exists for the given experiment and spectrometer frequency using the intensity keys and data in the base of the data pipe. The specific_analyses.relax_disp.disp_data.loop_*() functions now accept the return_indices argument which if True will cause all of the relevant experiment type, spectrometer frequency, dispersion point, and relaxation time indices to be returned. The behaviour of the loop_point() method is now different. Instead of looping over all possible dispersion points, it only loops over those points present for the given experiment and spectrometer frequency. This change allows for many simplifications and latent bug fixes in the dispersion analysis.
Added cmpg_fit input and results files for the ¹⁵N SQ CPMG data from Korzhnev et al., 2005.
Added cmpg_fit input and results files for all single CPMG data combinations from Korzhnev et al., 2005.
Updated the cpmg_fit results for the Korzhnev et al., 2005 single data sets. The starting point for optimisation is now the solution for using all data together. This allows a much better solution to be found for each script.
Created 5 more system tests for checking the optimisation of single sets of Korzhnev et al., 2005 data. These are Relax_disp.test_korzhnev_2005_15n_dq_data, Relax_disp.test_korzhnev_2005_15n_mq_data, Relax_disp.test_korzhnev_2005_15n_zq_data, Relax_disp.test_korzhnev_2005_1h_mq_data, and Relax_disp.test_korzhnev_2005_1h_sq_data. These should individually test out all parts of the MMQ 2-site dispersion model.
The cpmg_fit script for the Korzhnev et al., 2005 ¹⁵N ZQ CPMG data now starts at the relax solution. This is to try to find better solutions for δω and δω_H, thought it was not so successful.
Updated the Relax_disp.test_korzhnev_2005_15n_zq_data system test. It now starts at the relax solution and the test passes as it seems to reasonably match the cpmg_fit results.
Reintroduced the F vector into r2eff_mmq_2site_mq() to calculate the magnetisation.
Added the cpmg_fit results for optimisation all of the Korzhnev et al., 2005 CPMG data. This is for the 2-site model. It includes all proton-nitrogen SQ, ZQ, DQ, and MQ data.
Updated the cpmg_fit results for all Korzhnev et al., 2005 data.
Shifted the relax results for the ¹⁵N SQ Korzhnev 2005 CPMG data to its own directory. The relax save state and grace curve have been added to the repository as well.
Created a Grace plot of the failed cpmg_fit results. This is for the Korzhnev et al., 2005 data, using all data sets.
Fixes for the cpmg_fit results for all of the data from Korzhnev et al., 2005. The δω_H value must start negative, otherwise optimisation will fail to find the correct minimum.
Created a Grace graph for the ¹H SQ data fitting of cpmg_fit.
The dispersion specific overfit_deselect() method now handles the MMQ-type models better.
The MMQ 2-site dispersion model can now be optimised if no heteronuclear R_2eff data is loaded.
Many more fixes for the MMQ-type dispersion models for the proton spin data.
Added many new relax results for the CPMG data form Korzhnev et al., 2005.
The R_2eff data key has been changed in the dispersion analysis. The experiment type has been added to the key so that R_2eff data is not mixed up when data from multiple experiments is present.
Updated the synthetic TP02 model data for the recent changes.
Fix for the dispersion base_data_loop() method for deselected spins. A recent change broke this function when spins were deselected.
Updated the truncated CPMG data set from Flemming Hansen to include residue :4. This is deselected in the test suite, but allows the comparison in the shared_data directory to use all four spins (:4, :70, :71).
Changed the current data pipe in the relax saved states for Flemming Hansen's truncated CPMG data.
Another change of the base relax files of the truncated CPMG data.
Bug fix for the relax_disp.cpmgfit_input user function. The ν_CPMG values need to be doubled and then divided by 1e³ to obtain the 1/τ_CPMG values in ms.
Fix for the relax_disp.sherekhan_input user function for the recent changes.
Updated all of the results for the truncated CPMG data from Flemming Hansen in the test suite. The results are now different as the errors are now much more precise as they come from all spin systems rather than just the truncated set of :4, :70, and :71.
Bug fix for the Ishima and Torchia 1999 dispersion model. Their value of omega_1eff is defined in terms of ν_CPMG, hence it is missing the radian unit. This is clearly a mistake, but is probably compensated by their stated rather than derived definitions.
Updated all of the relax results for the IT99 model fix.
Added the new relax IT99 model results to the software_comparison file. This is for the truncated CPMG data from Flemming Hansen.
Fix for the LM63 dispersion model equation in the manual.
The CR72 dispersion model descriptions now emphasise the fact that it is not accurate on all time scales. This is for the dispersion chapter of the user manual.
Modified the relax_disp.select_model user function CR72 model descriptions. Instead of saying all time scales, the CR72, CR72 full, and MQ CR72 model descriptions instead now say most time scales.
Minor equation improvement in the dispersion chapter of the manual.
Fix for the relax_disp.plot_disp_curves user function in the GUI. The directory argument was incorrectly set to the 'dir' type rather than 'dir sel' type so it was not shown in the GUI.
Created the relax_disp.write_disp_curves user function. This is based on feedback from Nikolai Skrynnikov. The user function will generate one file per spin system and dump all of the R_2eff values (measured, back calculated, and errors) into the file.
The relax_disp.write_disp_curves user function is now called from the dispersion auto-analysis.
Another bug fix for the IT99 model. This was pointed out by Nikolai Skrynnikov that the omega_1eff definition is incorrect and instead it should be omega_1eff = 4 * sqrt(3) * ν_CPMG.
Updated the Relax_disp.test_hansen_cpmg_data_to_it99 system test for the IT99 model fixes.
Updated the relax results for the truncated CPMG data from Flemming Hansen. This is needed as the IT99 model has been fixed and the new relax_disp.write_disp_curves user function introduced.
Fix for the relax_disp.write_disp_data user function. The spectrometer frequency in the output files is now in MHz.
A small output formatting change for the relax_disp.write_disp_curves user function.
The relax_disp.write_disp_curves user function is now more robust for when data is missing.
Fix for the setup of the Relax_disp.test_korzhnev_2005_1h_mq_data system test.
Fixes for the Relax_disp.test_hansen_cpmgfit_input system test. These are needed as the relax_disp.cpmgfit_input user function has been fixed resulting in different files being produced.
Bug fix for the relaxation dispersion model selection. Deselected spins in the current pipe were being skipped, so for model selection between different data pipes that results in spins not being used when they should be.
Bug fix for the dispersion specific model_information() method. This can now handle deselected spins with no data.
Bug fixes for the model_loop() method no longer skipping deselected spins. This is needed for model selection when the spins from all data pipes are deselected.
One last fix for the dispersion analysis for the changes of the model_loop() method.
Updated the relax script for optimising Flemming Hansen's CPMG data.
Better support for the MMQ-type data dispersion models for the end of the optimisation. The back calculated R_2eff values are now handled correctly for the attached proton in the spin system.
Updated the Relax_disp.test_korzhnev_2005_15n_dq_data system test so it passes. The optimised values are very similar to that from cpmg_fit, so the code must be functioning correctly.
Improvement for the file names in the relax_disp.plot_disp_curves user function. The '_' character is now used between the experiment name and the rest of the file name.
Bug fix for the specific_analyses.relax_disp.disp_data.find_intensity_keys() function. This function was not handling multiple experiment types correctly.
Created the Relax_disp.test_korzhnev_2005_all_data system test for checking the MMQ 2-site model. This checks against all six data types, ¹H SQ, ¹⁵N SQ, DQ, ZQ, ¹H MQ, and ¹⁵N MQ. This is currently set to the values found by cpmg_fit. As this is the true solution, relax should find similar parameter values.
Created a Grace plot of the ¹⁵N MQ CPMG data fitting from cpmg_fit.
Bug fix for the multiple quantum relaxation dispersion models. These require both the heteronuclear and proton chemical shift differences. But the proton difference was being scaled by the heteronuclear Larmor frequency and not the proton frequency.
The relaxation dispersion calculate user function now stores the back calculated R_2eff values. A number of changes were required for this. The code from the end of the Disp_result_command.run() method was converted to the function specific_analyses.relax_disp.disp_data.pack_back_calc_r2eff(). This allows the back calculation R_2eff unpacking code to be shared. The new has_proton_mmq_cpmg() function has also been created to simplify the code.
Bug fix for the dispersion calculate user function.
Created a script to compare the cpmg_fit and relax solutions for the MMQ 2-site dispersion model.
Clean ups and speed ups of the ¹H MMQ flag calls.
Large improvements to the relax_disp.plot_disp_curves user function including :Category:MMQ CPMG data|MMQ]] model support. This user function now handles multiple dispersion data sets better by placing each into a new graph. All graphs have also been improved by matching the colours of the sets for each field strength and using different symbols and line styles to emphasize the data.
Fixes for the relax_disp.plot_exp_curves user function for the lib.software.grace changes.
The relax_disp.plot_disp_curves now shows the experiment type as part of the Y-axis label. This is to allow for easy identification of the experiment when more than one is present.
Bug fix for the MMQ 2-site dispersion model target function. The relaxation time was being taken as that of the first experiment for all experiments. This is a relic from the code being copied from a single experiment type model.
Converted the MQ CR72 dispersion model to handle MMQ data. This model can now handle proton-heteronuclear SQ, ZQ, DQ, and MQ CPMG-type data. Some debugging might still be required.
Fix for the MQ CR72 model for MQ-type data. The check to prevent acos of a number less than 1 has been changed to switch the sign rather than to set the back calculated R_2eff to 1e⁹⁹.
Another bug fix for the MQ CR72 dispersion model. The ν_CPMG value rather than the relaxation time was being used to calculate the R_2eff values as the division by 'n' was missing.
The relax_disp.plot_disp_curves user function can now handle values of NaN. These are simply replaced by 0.0 to allow Grace to open the file.
Fixes for the MQ CR72 dispersion model target function.
Removed a latent bug in the MMQ 2-site dispersion model. This was not being seen but might have caused problems in the future.
Fix for the MQ CR72 dispersion model target function. The correct R₂⁰ values are now extracted from the parameter vector.
Improvements for the CR72 and MQ CR72 dispersion model R_2eff calculating functions. The numpy.arccosh() function can handle all input values when complex, therefore the checks for the real part being above 1 are not necessary.
General improvement for the optimisation of many target functions. For those models which use the τ_CPMG value, this is now recalculated. This means that if a user inputs truncated ν_CPMG values, these are corrected when calculating τ_CPMG so that full precision values will be used for the optimisation.
Changed the sign of the δω frequency for the ZQ data in the CR72 and MQ CR72 models.
Last fix for the MQ CR72 dispersion model. The wrong value was being subtracted from the first eigenvalue - the value of log(Q)/relax_T should not be divided by the number of CPMG blocks.
Simplified the first MQ CR72 dispersion model formula in the manual.
Created a relax script to compare the MQ CR72 dispersion model results to cpmg_fit. The cpmg_fit solution is used as the input parameters for relax, and then a calc user function call is used to back calculate the R_2eff values. These values are then plotted to show the perfect match.
Bug fixes for the MMQ 2-site dispersion model. The matrix power factor must be found with the Python math.floor() function and not int() as the later will sometimes round up.
Updated all of the relax vs. cpmg_fit comparison files in the shared data directory. These now show the perfect match between the programs. The cpmg_fit source code was modified to improve the accuracy of the gyromagnetic ratio values.
Updated the cpmg_fit results for the CPMG data of Korzhnev et al., 2005. This is using a modified binary wherein the gyromagnetic ratio and optimisation tolerances and maximum number of iterations are far more accurate (to the same level as relax). The cpmg_fit output has also been made more accurate by writing out the values to much higher precision.
Fixes for the relaxation dispersion system tests for the changed behaviour of the CR72 model. The optimisation is slightly different as values are now always passed into the numpy.arccosh() function.
Eliminated the MODEL_LIST_CPMG_NUM variable. This was far too specific and its misuse caused a bug in the target function of a number of dispersion models.
Fixes for a number of dispersion system tests due to the higher accuracy of the τ_CPMG values. This is required as the τ_CPMG values have been corrected to eliminate user input truncation artifacts.
The Relax_disp.test_korzhnev_2005_all_data system test no longer dumps files in the current directory.
Updated all of the cpmg_fit results to use the numeric 2-site CPMG model. This also uses the modified cpmg_fit binary with higher accuracy.
Updated the Relax_disp.test_sprangers_data_to_mq_cr72 system test to pass. The MQ CR72 model is now much more accurate due to a number of recent bug fixes.
Fixes for all of the Relax_disp.test_korzhnev_2005_*_data system tests. These now start optimising at the solution found by cpmg_fit. All tests now pass.
Fix for the legends in the Grace graphs produced by the relax_disp.plot_disp_curves user function.
The grid search for the MMQ-type models now looks for negative chemical shift differences.
Converted the dispersion api method _back_calc_r2eff() into a function of the optimisation module.
Updated the spin-lock field strength data structures to be experiment and field specific. This allows different spin-locks to be used as different field strengths, or different experiments. It brings the structures in line with those for CPMG-type experiments.
Updates for the dispersion auto-analysis system tests using Flemming Hansen's data. The grid search increments have been increased by one to make sure the solution is always found.
Increased the range of chemical shift differences in the grid search for the dispersion models. The range was too narrow.
Fix for the Relax_disp.test_hansen_cpmg_data_auto_analysis system test. The k_ex value check needed to be scaled back.
The relax_disp.plot_disp_curves user function now produces interpolated dispersion curves. For this the new 'num_points' and 'extend' arguments have been added to the user function to give the user better control of this plotting. The interpolated curve is disabled from the numeric CPMG models as these do not support interpolation, and the R2eff model as interpolation is not needed. To support this, the specific_analyses.relax_disp.optimisation.back_calc_r2eff() function has been extended to support the CPMG frequencies or spin-lock field strengths been supplied instead of retrieved. This allows a set of custom dispersion points to be used in the back calculation. The dispersion target function setup was modified to prevent the recalculation of τ_CPMG values when asked, as interpolation is not compatible with this.
The relax_disp.plot_disp_curves user function now places the X-axis at zero. This is for better visualisation of the residuals.
Interpolated curves are now produced for the numeric CPMG-type models. This if for the relax_disp.plot_disp_curves user function. The resolution of these are limited to the frequency of a single CPMG block in the relaxation time period. Therefore the plots are produced slightly differently. To enable this functionality, the new count_exp() and return_relax_times() functions have been added to the specific_analyses.relax_disp.disp_data module.
Improved the text for the relax_disp.plot_disp_curves user function.
Fix for the interpolation for the numeric CPMG-type models in relax_disp.plot_disp_curves.
Updated the relax results files for the CPMG data from Korzhnev et al., 2005.
Improvements to the data-type labelling in the dispersion chapter of the user manual.
The dispersion model GUI window is now set to a reasonable size for most screens. The scrolled panel now allows all contents to be shown while having the window smaller than its contents. The height of 750 pixels should be visible on the majority of computer monitors. According to Google Analytics, ~13% of visits to http://www.nmr-relax.com have screen resolutions of 1366x768, therefore the dispersion model list window should now not be bigger than their screens.
Merged the MQ CR72 dispersion model into the MMQ data type sections in the tables of the manual.
Implemented model elimination for the relaxation dispersion analysis. This currently uses the p_A limits of 0.501 < p_A < 0.999 to determine if a model has failed. To implement this, the dispersion API methods deselect(), eliminate(), get_param_names() and get_param_values() were written. These were copied from the model-free analysis and modified as needed.
Model elimination is now activated in the dispersion auto-analysis.
The relaxation dispersion target function class can now handle cpmg_frqs arguments of None. This is useful for R_1ρ models.
Bug fix for the recently added dispersion API eliminate method. This was accidentally always eliminating the model.
Created a new section in the dispersion chapter of the manual covering optimisation. This describes the auto-analysis, the chi-squared function, the grid search values, how optimisation is implemented, the linear constraints used, the diagonal scaling, model elimination, and the use of OpenMPI. It absorbs the clustering section.
Improvements for the dispersion API eliminate() method.
Added text about the relax_disp.insignificance user function to the dispersion chapter of the manual.
Updates for the MMQ 2-site model equations in the manual.
Added the t_ex > 1.0 model elimination rule for the dispersion analysis.
Updated the description of the dispersion auto-analysis in the manual.
Added a MC simulation elimination section to the dispersion chapter of the manual.
Fix for the new analysis GUI wizard - two model-free analysis buttons were present. This is due to an imperfect merge of the relax_disp branch back to trunk.
Fixes for the lib.software.grace for an imperfect merger of the relax_disp branch.
Fix for the Noe.test_noe_analysis system test. The old Grace file was turning the legend first off and then on, but now this is fixed.
Fixes for the Relax_disp.test_tp02_data_to_tp02 GUI test. This should have been fixed in the relax_disp branch.
Fix for the Wiz_window.setup_page() method. The user function SetValue() methods are no longer called but instead the Uf_page.SetValue() method is used to set up user function arguments. This is important as this later method can properly handle the free file format arguments and other special arguments whereas the former cannot.
Attempts at fixing and improving the Relax_disp.test_hansen_trunc_data GUI test. These changes have uncovered a spin ID updating problem in the relax data store after calling the residue.delete user function.
Fix for two system tests to prevent relax save files from being dumped in the installation directory. This would have been fatal for the tests suite on systems with relax installed as root.
Fix for the GUI tests for a wxPython 2.9 ListCtrl.HitTest() bug. This only affects the relax test suite. The suite should now pass on all systems.
Shifted the dispersion chapter of the user manual to its correct position. Somehow during the relax_disp branch merger, this chapter was shifted into the "Advanced Topics" partition of the manual.
API documentation fix for test_suite.system_tests.relax_disp.Relax_disp.setup_korzhnev_2005_data().
Limited the optimisation time in the N_state_model.test_populations system test. This test can take a huge amount of time on Mac OS X and MS Windows (~6 seconds on Linux, ~360 seconds on Mac OS X, and ~120 seconds on MS Windows, all on similar hardware). Now the minimise user function max_iter argument is set to 2000 to speed the test up.
Increased the speed of the N_state_model.test_populations system test again. The maximum number of iterations for the minimise user function is now set to 500.
Fix for the N_state_model.test_populations system test on Mac OS X. The optimisation on Macs is not as precise as on Linux, so the test was loosened.
Fix for the Relax_disp.test_m61_exp_data_to_m61 system test on 32-bit Mac OS X. The optimisation precision was not great enough to find the minimum, so the grid search increments have been increased from 3 to 4.
Loosened all of the Relax_disp.test_korzhnev_2005_*_data system tests to pass on Mac OS X. This should hopefully fix the tests for MS Windows as well.
More loosening of the Relax_disp.test_korzhnev_2005_*_data system tests to pass on Mac OS X. These problems were identified on a different test machine.
Loosened all checks of the N_state_model.test_populations system test. This is needed for the woeful optimisation capabilities of Mac OS X (and partly MS Windows as well).
Avoided some wxPython 2.9.4.1 in the Relax_disp GUI tests. wxPython is quite buggy, so certain checks and tests cannot be performed.
Fix for the specific_analyses.relax_disp.optimisation.back_calc_r2eff() function. The R_2eff error data structure when the cpmg_frqs or spin_lock_nu1 argument is supplied was all zeros, whereas it should all be ones. This was causing many divide by zero numpy warnings to appear on certain operating systems (Mac OS X).
The relax system test base tearDown() method should now be fail proof. Most code is now warped in a 'try: except: pass' block to catch all failures.
Improvements in the test_suite.clean_up.deletion() function. It is now more fail safe on Python 3 by completely avoiding the WindowsError checking.

Bugfixes

Bug fixes for a number of broken Oxygen icon lookups in the GUI.
Bug fixes for the molecule.delete, residue.delete and spin.delete user functions. The molecule, residue, and spin metadata in the relax data store was not being updated correctly after these user function calls so that any subsequent operations on this data was failing. This metadata problem was not noticed before as it disappears if the state is saved and reloaded into relax after a restart.

Links

For reference, the following links are also part of the announcement for this release:

relax 3.0 series

relax 3.0.2

This version is a minor feature and bugfix release which includes better pseudo-atom support, support of the value.write user function to allow model information to be written to file, improvements to the 2D Grace plots, and fixes for missing log messages when running on a cluster using OpenMPI.

relax 3.0.1

This version is a minor feature and bugfix release. The handling of peak lists has been enhanced and chemical shifts can now be read into relax, there are a number of improvements throughout the GUI, and a number of minor bugs have been solved. If these changes affect you, please upgrade to this latest version.

relax 3.0.0

This is the first release of the new relax 3 series. This release marks a major shift of relax towards becoming a scientific computing environment specialised for the study of molecular dynamics using experimental biophysical data. It is designed to be a replacement for numerical computational environments such as GNU Octave, MATLAB, Mathematica, Maple, etc. From the perspective of a user, however, not much has changed. There are only a few modifications to the prompt, script, or graphical user interfaces. Most changes are for the power user as they are rather in the backend. The infrastructure changes are comprehensive and include the reorganisation of most of the relax code base, a large expansion of the relax library, and general improvements and fixes to the user manual, the GUI, and the whole code base. The huge number of changes can be seen below.

Version 2 of relax

relax 2.2 series

relax 2.2.5

This is a minor feature release. Improvements include the creation of R_ex value files scaled to all spectrometer frequencies for the model-free auto-analysis [d'Auvergne and Gooley, 2007][d'Auvergne and Gooley, 2008b] and some new capabilities in the structural API. Feel free to upgrade if you wish to use these new features.

relax 2.2.4

This is a major bugfix release. System and unit test bugs in the Mac OS X application have been eliminated, the RMSD related functions for systems with old Numpy versions installed have been fixed, the system information printout when the relax path contains spaces now works, Python 3 fixes have been made throughout, problems with the last steps of the model-free auto-analysis under certain conditions have been resolved, and the value.write and value.display user functions no longer present a list of zero values when very small number are encountered (for example the field-strength independent R_ex values from a model-free analysis). Upgrading is recommended.

relax 2.2.3

This relax version is a major feature and bugfix release. It adds the new structure.add_model, structure.rmsd and structure.web_of_motion user functions, enhances the structure.load_spins and structure.find_pivot functions, and PDB support for the internal structural object has been improved and updated. The new 'lib' package is introduced which will, in the future, be extensive collection of functions and special objects for all types of molecular dynamics analyses. The relax controller in the relax GUI has been improved with line wrapping to allow all messages to be seen. And some major bugs affecting the model-free auto-analysis and PDB file creation have been fixed. All users are recommended to upgrade.

relax 2.2.2

This is a minor bug fix release which resolves an important issue, introduced somewhere within the last few relax releases, whereby missing relaxation data is not handled properly in a model-free analysis. A number of other small bugs have also been fixed - please see below for details. If you plan on performing a new model-free analysis, upgrading to this version is recommended.

relax 2.2.1

This is a quick bugfix release solving a number of issues uncovered since the release of relax 2.2.0 last week. Upgrading to this newest version is highly recommended.

relax 2.2.0

This is a major feature and bugfix release which marks the completion of the N-state model analysis implementation. The N-state model allows single structures or ensembles of static structures to be analysed and compared using residual dipolar couplings (RDCs), pseudo-contact shifts (PCSs), distance restraints via NOEs. In addition to alignment tensors, the populations or probabilities of each state can be optimised as well as the position of the paramagnetic centre when PCSs are used.

relax 2.1 series

relax 2.1.2

This is the Python super-compatibility release - relax will now run on Python 2.3 all the way to Python 3.3, a span of over 9 years of Python development. Some exceptions are Python 3.0 as numpy and scipy are not compatible with that release, the execution of external programs in Python 2.3 not being supported, and the GUI currently not available on Python 3 due to the wxPython project not being compatible with this new Python design yet. A number of important bug fixes are also included. For more details please see below.

relax 2.1.1

This release includes a major overhaul of the relax user manual with the addition of new chapters and tutorials for all analyses and major expansions and improvements overall. It also includes a major set of bug fixes to re-enable the NOE, R₁ and R₂ analyses of multiple spin types (e.g. the Trp sidechain indole NH), window ordering fixes for the GUI, and numerous other small bug fixes. More details are given below. All users are recommended to upgrade to this newest version.

relax 2.1.0

This major feature release introduces the new concept of a container for data linking two atoms or spins - the interatomic data design. This is for NMR data such as the magnetic dipole-dipole interaction between two spins (including relaxation and RDC data) and NOESY data. This design significantly extends relax's flexibility and opens up new analysis type possibilities. As this is a highly invasive change, touching almost all of the relax analysis types and modifying the GUI, the minor version number has been incremented and all of the 2.0.x version numbering has been skipped. Additional features and changes include the update of the relax copyright license to GPLv3, support for absolute or signless RDCs has been added, and elimination of many GUI bugs in MS Windows. Due to the large number of improvements, changes, and bug fixes, all users are recommended to upgrade.

relax 2.0 series

relax 2.0.0

This is the first relax version of the new 2.0 line. Due to incredible number of changes to the core and large improvements visible throughout prompt and graphical user interfaces (UIs), it was decided that a brand new development line would be created. The 1.3 line will now be discontinued as it quite old - it came into existence 6 years ago (see https://www.nmr-relax.com/mail.gna.org/public/relax-devel/2006-10/msg00053.html.

The features of these release include a complete restructuring of the user functions so that special 'definitions' are used to automatically create the user function front ends in all UIs. This now means that all user functions are now accessible from the GUI. The help system in the prompt UI mode has been revamped and is now better formatted (with better line wrapping for MS Windows). The core of the specific analysis API has been redesigned to make it much easier for NMR spectroscopists to add their own analysis types to relax. The GUI test suite has been significantly expanded so that the GUI should now be, and remain, robust. The XML formatted relax results and save files have been redesigned and improved for both numerical accuracy and readability. Data pipes can now be grouped together in special data bundles, and analysis tabs in the GUI are now associated with a specific bundle. BMRB export (as well as import) and support for Bruker Dynamics Centre relaxation data files are now tightly integrated into the GUI. Many other improvements can be found throughout the GUI. The incredible number of changes that have gone into this release can be seen below!

As this is the first release of a new line, a few minor bugs should be expected. All feedback is appreciated. Bugs can be reported at the official relax bug tracker through the link https://web.archive.org/web/gna.org/bugs/?func=additem&group=relax. Any error messages that are not 'RelaxErrors', any strange behaviour in the GUI such as windows disappearing out the back, elements not updating, etc., or anything that does not behave exactly as you would expect should be treated as a bug!

Version 1 of relax

relax 1.3 series

relax 1.3.16

This is mainly a documentation release. The relax user manual has been significantly updated - changes include the expansion and completion of the model-free analysis chapter, addition of graphical user interface (GUI) screenshots and descriptions, a description of Gary Thompson's multi-processor framework, and general updates and improvements throughout. For those who install relax using the scons 'install' target, the pyc and pyo files are now properly created for faster startup. The Bruker Protein Dynamics Centre user function class 'pdc' has been renamed to 'bruker' because of Bruker's absorption of the PDC into the Bruker Dynamics Centre. These user functions, as well as the BMRB user functions, have been added to the menu system in the GUI. Finally a test suite bug triggered in the Fink relax installation has been eliminated. If you would like improved documentation or would like to use any of the other changes, please update to this version.

relax 1.3.15

This is a major feature release focusing on more complete Mac OS X support and prettifying all of the user interfaces (UIs). The new features include full Mac OS X support via fink and the Mac application DMG file (for Leopard, Snow Leopard and Lion with PPC, i386 and x86_64 CPUs), coloured terminal output in the prompt/script UI modes, the ability to run the full relax test suite within the GUI mode, general improvements throughout the GUI, support for wxPython 2.9, faster program start up, improved formatting of the HTML version of the user manual, and expansion of the multi-processor framework. Many additional changes are listed below. If you are a Mac OS X user, you are affected by one of the bugs listed below, or you would like to use the new features, then I would recommend upgrading to this new version.

relax 1.3.14

This is a major bug fix release focusing on memory usage, performance, and IO. The parallised model-free optimisation code (for running on clusters/grids using the multi-processor package) was causing relax to crash on 32-bit systems due to the system running out of virtual memory. The new version should only require about a third of the memory of relax 1.3.13. The parts of relax dealing with atomic or spin specific data (reading of spin systems from PDB files, reading and writing of spin specific data, etc.) have been rewritten for efficiency and should now be many orders of magnitude faster for certain work loads. There have also been large improvements to the multi-processor framework, specifically the creation of a public API and a reference implementation. In addition there are improvements for IO capture on both the uni-processor and mpi4py-processor fabrics for relaying slave messages back to the master, better integration with the GUI and compatibility with the logging and teeing command line flags. Other changes include expansion of the relax information print out, support for numpy data structures in save files, and the addition of the rdc.delete and pcs.delete user functions. Feel free to upgrade if you would like the benefits of this new version.

relax 1.3.13

This major release introduces the second version of the relax graphical user interface (GUI). This is a major rewrite of the entire GUI code base. The GUI should now be much more flexible, being able to handle all the different ways NMR data is collected and errors are measured. It now has the much of the flexibility of the prompt / scripting interface by the implementation of GUI versions of many of the user functions, and the GUI now has support for small organic molecules, RNA, DNA, sugars, etc. This flexibility will allow all other analysis types (reduced spectral density mapping, N-state model, the frame order theory, consistency testing, etc.) to be added to the GUI in the future. The GUI is now fully tested and functional on the three major platforms of GNU/Linux, Mac OS X and MS Windows.

In addition, there have been significant bugs fixed throughout the program in both the GUI and the rest of the code base. There are a number of improvements to the frame order theory. A number of new structure user functions have been added for structure creation and structure displacement and superimposition. There have been improvements to the N-state model analysis and to the handling of RDC and PCS values. New user functions have been added for visual representation of model-free results in PyMOL. And finally, the auto-analyses have been redesigned to have all input data pre-loaded into a relax data pipe and that data pipe passed into the the analysis. This grants more flexibility, specifically for non-protein organic molecules which can now be used with the dauvergne_protocol auto-analysis[d'Auvergne and Gooley, 2007][d'Auvergne and Gooley, 2008b].

Due to the incredible number of changes and fixes which are part of this release (see below), all users are recommended to upgrade to this newest version.

relax 1.3.12

This is a major feature release which adds the ability to run relax on clusters or grids of computers via the MPI protocol. This merges in Gary Thompson's multi-processor branch which was started all the way back in 2007. The 'multi' package introduces two processor fabrics, the standard uni-processor mode and the mpi4py mode for using the MPI protocol with Python. The model-free analysis code has been parallelised to take advantage of the multi-processor modes, significantly speeding up calculations on clusters with near perfect scaling efficiency. The flexible 'multi' package can easily be extended for other multi-processor modes such as additional MPI implementations using different Python libraries (pypar, etc.), the use of SSH tunnels for parallel programming, use of the twisted framework for communication, or the parallel virtual machine (PVM) via pypvm. For more information on how to use this, see https://www.nmr-relax.com/mail.gna.org/public/relax-devel/2007-05/msg00000.html.

relax 1.3.11

This is a major feature release - all users are recommend to upgrade to this version. The major features include the integration of relax and the BMRB via the reading and writing of the BMRB NMR-STAR format files for model-free analyses, support for reading the XYZ 3D structure files used in organic chemistry, significant GUI improvements, and better support for the Bruker Protein Dynamics Centre (PDC) files. In addition a large number of bugs have been resolved. All together, this is a large release consisting of just under 2000 individual changes.

relax 1.3.10

This is a major feature release which introduces support for reading Bruker Protein Dynamics Centre (PDC) files. It also fixes a bug in the N-state model Q factor values when run in combination with Monte Carlo simulations for error analysis.

relax 1.3.9

This is a major feature release which introduces the new graphical user interface written by Michael Bieri [Bieri et al, 2011]. This GUI provides easy access to a sub-set of relax's features - the R₁ and R₂ relaxation rate curve-fitting, NOE calculations, and the fully automatic model-free analysis of the dauvergne_protocol module [d'Auvergne and Gooley, 2007][d'Auvergne and Gooley, 2008b].

relax 1.3.8

This is a minor bugfix release in preparation for the impending merger of relaxGUI [Bieri et al, 2011]. New features include a sample script for creating CSV files from model-free results for import into spreadsheet programs, extensive system testing of all model-free models, fixes for a system test on 32-bit GNU/Linux, and a fix for running scripts with certain versions of Python.

relax 1.3.7

This is a major bug fix release - all model-free users of relax version 1.3.6 must upgrade to this version. The fatal bug is that the prolate diffusion tensor when initialised with D_a set to zero will be converted to an oblate tensor. Other bugs fixed include support for volume integration together with replicated spectra, the scipy dependency now bing optional, 32-bit GNU/Linux test suite fixes, and better support for the reading of old version 1.2.x results files. An additional feature is that the relax packages/modules can now be imported and used outside of relax.

relax 1.3.6

This is a major feature release which includes many bug fixes and a security fix. Major additions include the addition of 9 new frame order models, execution locking, support for CCPN Analysis 2.1 peak lists, Monte Carlo simulations for the N-state model, optimisation of the Ln³⁺ position in the N-state model, weighting of RDCs and PCSs during optimisation, and no longer using execfile() closing a security hole.

relax 1.3.5

This is a major feature release consisting of over a year's worth of improvements and bug fixes, with close to 2000 code changes. All users are recommended to upgrade to this newest version. New features include the ability to determine the stereochemistry of flexible organic molecules, expansion of the frame order theory, better support for RDCs and PCSs, 2D Grace plot improvements, and many new rotation_matrix module conversion functions.

relax 1.3.4

This is a major feature release featuring innumerous changes and bugfixes. New features include support for spin containers for psuedo atoms, NOE distance restraints, improved structure handling with multiple molecules and multiple models, the N-state model with equal and fixed probabilities, handling of the Bruker ncproc parameter, return of hybridisation, return of MOLMOL macros for illustrating model-free parameters, and initial support for the new Frame Order theories.

relax 1.3.3

This is a major bugfix and feature release. Support for the programs Dasha, Modelfree4 and OpenDX has returned and XEasy and NMRView peak lists can now be read. Upgrading to this version is highly recommended as it fixes a number of very important bugs. Some of these are include faulty error analysis when performing relaxation curve-fitting, results.write failure, model selection failure if spins were deselected, diffusion tensor optimisation failure, and internal PDB reader problems.

relax 1.3.2

This release solves many major bugs in the final stages of model-free analysis, especially when using the 'full_analysis.py' script [d'Auvergne and Gooley, 2007][d'Auvergne and Gooley, 2008b]. This version also marks the return of the NOE analysis. If you are using relax version 1.3.1, it is recommended that you upgrade to 1.3.2. Bugs which have been resolved include: problems reading PDB files; failure of the value.set, fix and value.write user functions; non-functional model elimination; model selection issues in certain situations; and various Monte Carlo simulation issues.

relax 1.3.1

Finally, it's arrived! The new and improved relax is finally ready for release. It's taken 2 years to get here, 4400 individual changes, and a complete rewrite of almost every last line of code - all in all an impressive team effort. Although the jump from 1.3.0 to 1.3.1 appears small, the changes are so expansive that hardly any code is preserved between these versions. In addition, the release includes all changes which occurred between relax versions 1.2.10 and 1.2.14. For this shiny new version, we have had complete redesign of relax. This started all the way back in October of 2006 with the post https://www.nmr-relax.com/mail.gna.org/public/relax-devel/2006-10/msg00053.html. This overhaul involves the new molecule-residue-spin data structure and the elimination of the 'run' concept replacing it with the data pipe paradigm.

No longer is relax constrained to handling a single spin type for the entire system, or a single spin per residue. Multiple structures, multiple residues per structure, and multiple spins per residue can be handled, paving the way for using relax with small organic molecules, with RNA and DNA, and for protein systems using not only ¹⁵N data but also any data from carbons or other spin types. As for the data pipe concept, this is the next logical step in the evolution of relax. The 'run' had significantly diverged from its original meaning, so now it has been renamed to the pipe. Everything in relax is now associated with a data pipe. These pipes can be created, merged with user functions such as model_selection, branched by copying, and the entire contents preserved at any time into an XML formatted results file - imagination is the only limitation as to what can be done with these pipes. The progress of relax can be considered as the flow of data through these pipes, with each user function modifying or using the contents.

For for identifying and selecting spins, the spin identification string concept has been introduced. The string is composed of three components: the molecule id token beginning with the '#' character, the residue id token beginning with the ':' character, and the atom or spin system id token beginning with the '@' character. Each token can be composed of multiple elements separated by the ',' character and each individual element can either be a number, name, or range of numbers separated by the '-' character. Hence the full id string specification is "#<mol_name> :<res_id>[, <res_id>[, <res_id>, ...]] @<atom_id>[, <atom_id>[, <atom_id>, ...]],". Basic usage of the Boolean operators and ('&') and or ('|') is also supported.

Note that in this version, not all parts of relax are currently functional. Many, such as relaxation curve fitting, model-free analysis, reduced spectral density mapping, consistency testing, etc. are fully functional but if you do uncover a non-operational user function, please submit a bug report or use the stable 1.2.14 version. Conversion of the last parts of relax to the new design will not be too hard, especially if all issues are reported. Note that this is a development line and that scripts written for version 1.3.1 may not work automatically in future 1.3 versions.

relax 1.3.0

This is the first release of the unstable 1.3 development line. In addition to all the capabilities of relax 1.2.10 the new features of this release include the addition of a unit test framework, preliminary support for PyMOL, the creation of PDB files, the ability to display the diffusion tensor encoded as a PDB file using PyMOL, the ability to display the distribution of XH bond vectors used in the analysis via a PDB file, the new user function class 'structure' containing the old user function pdb which has been split and redesigned, removal of apply(func, args) calls from the minimisation code, improved spin system selection using Boolean operators, and a few other small features, bugfixes, and program changes. As the user function names have been and will continue to be modified please do not expect either the backwards or forwards compatibility of relax scripts written for the 1.3 relax versions.

relax 1.2 series

relax 1.2.15

This is a very minor bugfix release solving issues with the value.write user function and with error analysis when performing relaxation curve-fitting.

relax 1.2.14

This is a minor bug fix release which fixes a minor bug in the consistency testing analysis and the compilation of the C modules in Windows when using Python 2.5. The relax manual has also had a minor facelift.

relax 1.2.13

This release introduces new features and fixes a number of important bugs. The most significant feature is the consistency testing of relaxation data from different field strengths using the J(0), F_η and F_R₂ values [Morin and Gagné, 2009][Fushman et al., 1998]. Important bugs which have been fixed include the failure of Monte Carlo simulations when model-free model m0 is encountered causing the parameter errors for all subsequent residues to be zero, the failure of reading of Art Palmer's Modelfree4 'mfout' file, and the handling of missing structural data. For a full description of the additions and fixes, please see below.

relax 1.2.12

This is an important bug fix release. It fixes major issues with the writing of results files and with the failure of model elimination. The 'latex_mf_table.py' sample script has also been fixed. More details are given below. If you have encountered these problems, please consider upgrading to this version to solve the issues.

relax 1.2.11

This is another major bug fix release. Please upgrade to this version if you wish to use relax for reduced spectral density mapping as significant bugs in that part of relax have been identified and fixed. Other significant changes include this being the only version of relax which will run with Python 2.5, the addition of Grace plotting abilities improving the analysis of relaxation exponential curve-fitting, large simplifications for the user and automatic looping over iterations in the 'full_analysis.py' script [d'Auvergne and Gooley, 2007][d'Auvergne and Gooley, 2008b], and improvements to the reading and writing of model-free results files. See below for additional improvements.

relax 1.2.10

This is a major bug fix release which includes a number of feature enhancements. Significant changes include the addition of convergence tests to the 'full_analysis.py' script [d'Auvergne and Gooley, 2007][d'Auvergne and Gooley, 2008b], the ability to compile the C modules on Mac OS X, more advanced spin system selection, the model-free and reduced spectral density mapping results files no longer being truncated, and improvements to the model-free section of the user manual by the addition of flow diagrams detailing the steps of different model-free analysis protocols. Significant bugfixes include more flexibility in the reading of XEasy text files, a number of fixes in the 'full_analysis.py' sample script, the proper setup of Monte Carlo simulation when reading results files, and a couple of MS Windows fixes. More details and additional features, changes, and bugfixes are detailed below.

relax 1.2.9

This release fixes a important bug introduced into relax version 1.2.8. If you have installed 1.2.8, please upgrade to this new version. The problem was that relax was throwing a RelaxError saying that an infinite chi-squared value had been encountered when the chi-squared value was actually zero (see bug #7641). A few other small changes are detailed below.

relax 1.2.8

This is a major bug fix release. A number of important bugs have been fixed including the failure of model selection between global diffusion models when using the local τ_m models (bug #7616), the failure of model elimination when the model m0 is used (bug #7226), and the failure in the reading of old model-free results files from relax versions prior to 1.2.5 (bug #7587). Additional bug fixes are detailed below. New features include preliminary support for RNA/DNA data and support for the grace.write user function for reduced spectral density mapping.

relax 1.2.7

This release adds full compatibility for MS Windows. Unless you would like to use relax on Windows or are a developer (a few debugging features have been added), this release can be safely ignored. To allow relax to properly function on MS Windows a number of changes were necessary. This includes a number of bug fixes, the creation of the 'relax.bat' batch file, and modifications to allow the C modules to be compiled. Pre-compiled Windows zip files will now be available for download from the relax download page.

relax 1.2.6

A quick release to fix the fatal 'devnull' ImportError (bug #6403). This bug effects those using Python versions < 2.4 and prevents relax from starting up. The solution was to import the object using a try statement to allow execution of the program. However if relax ever attempts to use 'devnull' a RelaxError is thrown, a message saying to upgrade to Python ≥ 2.4 is printed, and the program terminates. This is currently only a problem in the test-suite.

relax 1.2.5

This is mainly a bugfix release. A large number of bugs have been eliminated including bug #5977, bug #6288, bug #6383, bug #5806, bug #6384, bug #6388, bug #6389, and bug #5746. These are described in more detail below. To fix a few of these bugs large disruptive changes were required. This included the change of the local τ_m parameter name from 'tm' to 'local_tm' and the simplification of the model-free model_statistics() function and modification of the model-free calculate() function. Therefore regressions and new bugs may appear in this release, most likely when the local τ_m parameter is encountered or during model selection.

relax 1.2.4

This is a long overdue release which includes many new features, changes, and bugfixes. Molmol macros which plot parameter values onto the structure using arbitrary colour gradients through the X11 colours, Molmol colours, or RGB vectors can now be created by the program. A test suite has been added to aid in debugging and checking that new code does not break the functionality of the program. The relax manual has been significantly updated. Hyperlinks are now present. The chapter Open source infrastructure has been added and the development chapter has been rewritten. Hybrid runs are now supported. Half the protein can be analysed in one run, the other half in another, and then the two combined into one hybrid run.

relax 1.2.3

This is a bug fix release which corrects a segfault crash of the exponential relaxation curve-fitting modules. The bug was introduced by the shift from the makefile to Sconstruct build system. The full descriptions of all bug fixes are:

Sconstruct now does not use the '-fPIC' option during compilation which caused the exponential relaxation curve-fitting modules to segfault.

The distribution binary and source file creation Sconstruct functions now properly compress the archives.

The printout of the relax_fit.select_model function has been fixed.

The sconstruct script can now execute the fetch_docstrings code. The path previously did not include the current working directory and hence the module could not be imported.

Unselected residues are now properly ignored for the value.read function as well as all the DASHA functions.

The value.read function contained a bug where the residue number from the file was not being read. Instead the integer position within the file was being used as the residue number.

The model-free spectral density function 'calc_S2f_S2s_ts_djw_dS2s' does not exist. Therefore when using the model with the parameters {S_f², S_s², τ_s}, the program would throw an error and stop. The function is actually calc_S2f_tf_S2s_ts_djw_dS2s. The factor 'data.s2f_s2' also had to be calculated in maths_fns/jw_mf_comps.py.

relax 1.2.2

This release improves compatibility for different operating systems including Unix, Mac OS X, and Windows. To achieve this, the make system has been replaced by the Sconstruct system. Both the Dasha and Modelfree4 code has been significantly improved. A number of bugs have also been fixed including:

The automatically generated Dasha script has been fixed. Previously the optimise command used was min all or lmin all. This is incorrect and the proper syntax is min m n or lmin m n where m is the first residue number while n is the last.

The code of generic_fns/value.py, generic_fns/diffusion_tensor.py, and specific_fns/model_free.py has been fixed to properly handle the local τ_m parameter as well as the global τ_m parameter.

The local τ_m parameter can now also be part of the parameter set for an OpenDX map of the chi-squared space.

The optimisation code has been fixed to handle the unstable, broken Numeric Python packages so that the Cholesky Hessian modification works again and the eigenvalue decomposition (which now freezes Python) is avoided.

The file generic_fns/palmer.py has been modified to gracefully handle a Modelfree4 bug whereby the mfout output file has been corrupted due to the fusion of columns.

relax 1.2.1

This release fixes a number of bugs affecting the creation of DASHA scripts for specific model-free models (two time scale motions but without the τ_f parameter) and the reading of DASHA results for models with motions on two time scales. The function value.write which was broken when trying to write out relaxation data (R₁, R₂, or the NOE) has been fixed as well as the out of date generate_ri.py sample script.

relax 1.2.0

Introducing the newest 1.2 stable feature release of relax. The major feature of this release is that relaxation curve fitting is now supported within relax. Now relax can calculate the R₁, R₂, and NOE, as well as their associated errors, from peak intensities.

Other features include a shift to the 'make' system. Installation is now through makefiles and the command 'make install' as root will install relax into /usr/local/. Many of the development related scripts for compiling the manual, removing temporary files, creating the distribution packages, etc have been moved into makefiles as well. C modules have been added which interface with relax through the Python/C API. These implement the functions using in the optimisation of relaxation curves. To create the C shared objects, the command 'make' is used.

The minor version number which can be downloaded is relax version 1.2.0. This is the first release of the new 1.2 branch.

relax 1.0 series

relax 1.0.10

This is a maintenance release which incorporates Chris MacRaild's bug fix of the loading of the model-free results file. Chris has also incorporated the fix into the new 1.2 feature release.

relax 1.0.9

A HTML version of the manual can now be created via latex2html.

relax 1.0.8

The Dasha release. The program Dasha can now be fully controlled from within relax. Three functions have been added to create the Dasha script, execute Dasha using this script, and finally to extract all the minimisation results.

relax 1.0.7

This release corresponds to solely cosmetic changes. An internal version number is now used within relax. This replaced the previous 1.0.7 version which was copied a bit to early.

relax 1.0.6

This release includes both added features and bug fixes. The Euler angle β of the diffusion tensor is now treated as a glide reflection when between π and 2π rather than a translation of the space between 0 and π. The glide reflection and translation symmetries of the spheroid and ellipsoid diffusion tensors are now collapsed such that all angles are between 0 and π, and the simulated values lie π/2 either side of the fitted value.

relax 1.0.5

This is a bugfix release, improving the user function diffusion_tensor.init. This fixes problems when using the ellipsoid parameters D_x, D_y, and D_z.

relax 1.0.4

This is a feature release. Significant improvements to the OpenDX mapping functions have been made, including the ability to map any three parameters of all models within any order. Significantly diffusion tensor parameters can now by mapped.

relax 1.0.3

This is a bugfix release. Two bugs affecting specific calculations of the spectral density gradient and Hessian have been removed. One occurs in the Hessian when optimising the spherical diffusion parameters simultaneously with the parameters S_f², τ_f, S², and τ_s. The other affects the gradient when optimising the parameters S_f², S_s², and τ_s.