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* 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 [https://gna.org/bugs/?20917 bug #20917] submitted by Troels Linnet ([https://gna.org/users/tlinnet)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.
* Fix for the dispersion auto-analysis - p<sub>A</sub> and p<sub>B</sub> 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 [ (https://gna.org/bugs/?20916 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 [https://gna.org/bugs/?20917 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 '_'.
* 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: [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-relax.com/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: [https://gna.org/support/?3071 sr #3071 -Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at http://wiki.nmr-relax.com/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: [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-relax.com/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: [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax.* Added the [[TSMFK01]] model equations to the relax library lib/dispersion/tsmfk01.py. Progress sr #3071: [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-relax.com/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'.
* 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<sub>1ρ</sub> 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: [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax.* Fix for converting δω from ppm to rad/s. Progress sr #3071: [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-relax.com/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: [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-relax.com/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.
* Alphabetical ordering of all of the Relax_disp system tests.
* Created a system test to catch [https://gna.org/bugs/?21081 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 [https://gna.org/bugs/?21081 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<sub>1ρ</sub> 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 R<sub>1</sub> data and chemical shifts have also been added, as required for off-resonance R<sub>1ρ</sub> data.
* Changed the chemical shift icon to that of the chemical shift in ppm units - the δ symbol.
* 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: [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax.* Fix for r20 should be called r20a. Progress sr #3071: [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax.* Fix for unpacking the parameters correctly. Progress sr #3071: [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax.
* Added the k<sub>AB</sub> and k<sub>BA</sub> 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 [[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 (http://wiki.nmr-relax.com/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: [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-relax.com/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<sub>1ρ</sub>-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.
* 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: [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-relax.com/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<sup>-1</sup> 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: [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax.* Modified the script file for saving of a truncated base_pipe state file. Progress sr #3071: [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax.* Added script files for generating a saved state file with R<sub>2eff</sub> values. Progress sr #3071: [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-relax.com/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: [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax.* Fix trailing spaces. Progress sr #3071: [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax.* Fix epydoc HTML markup code. Progress sr #3071: [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-relax.com/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.
* 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: [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax.* Fixed typo. Progress sr #3071: [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-relax.com/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: [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax.
* Created a relax save file with just R<sub>2eff</sub> 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: [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax.* Added "[[CR72 full]]" test suite for kteilum_fmpoulsen_makke_cpmg_data. Progress sr #3071: [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax.* Added file which setup a truncated spin system. Progress sr #3071: [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax.* Changed the initialization script to use the truncated spin system. Progress sr #3071: [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax.* Changed the saved states to the truncated spin system. Progress sr #3071: [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-relax.com/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: [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax.
* The R<sub>2eff</sub> 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().
* 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: [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax.* Modified the script for the full analysis of all models of CPMG type. Progress sr #3071: [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-relax.com/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: [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-relax.com/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.
* Fixes for some of the R<sub>1ρ</sub> 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<sub>AB</sub>. Progress sr #3071: [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-relax.com/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<sub>AB</sub> to parameters. Progress sr #3071: [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-relax.com/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.
* 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: [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax.* Moved files into folder which is specific for the experiment. Progress sr #3071: [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax.* Changed scripts after moving data. Progress sr #3071: [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax.* Re-run of data after movement of scripts. Progress sr #3071: [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax.* Added dataset experiment in 1.01 M GuHCl (guanidine hydrochloride). Progress sr #3071: [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax.* Added to the README file for the 1.01 M GuHCL experiment. Progress sr #3071: [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax.* Modified doc string for the script analysing all models for residue L61. Progress sr #3071: [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax.* Added the output from relax after analysis of all models. Progress sr #3071: [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-relax.com/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<sub>AB</sub> and k<sub>BA</sub> conversion equations to the dispersion parameter table in the user manual.
* Changed reference to Tollinger et al. instead of Tollinger/Kay. Progress sr #3071: [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-relax.com/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.
* Speed ups for the optimisation of all of the R<sub>1ρ</sub> dispersion models. The spin-lock field strength data structure is now converted from Hz to rad.s<sup>-1</sup> 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<sub>1ρ</sub> dispersion model optimisation. Some unneeded calculations and aliases were removed.
* Added the write-out of 'δω' and 'k<sub>AB</sub>' for model [[TSMFK01]], when performing auto-analysis. Progress sr #3071: [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax.* Added to calculate the tau_cpmg times when model is [[TSMFK01]]. Progress sr #3071: [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax.* Optimized the target function for model TSMFK. Progress sr #3071: [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax.* Added the conversion to k<sub>AB</sub> from k<sub>ex</sub> and p<sub>A</sub>. k<sub>AB</sub> = k<sub>ex</sub> * (1.0 - p<sub>A</sub>). Progress sr #3071: [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax.
* Some more speed ups for the R<sub>1ρ</sub> 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.
* Added a sample script for an off-resonance R<sub>1ρ</sub> 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<sub>ex</sub> to k<sub>AB</sub> where not possible if the model does not contain parameter p<sub>A</sub>. The conversion is now skipped. Progress sr #3071: [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax.* Added the conversion to k<sub>BA</sub> from k<sub>ex</sub> and p<sub>A</sub>. Progress sr #3071: [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax.* Added system test for testing conversion to k<sub>BA</sub> from k<sub>ex</sub> and p<sub>A</sub>. Progress sr #3071: [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-relax.com/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: [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax.* Added system tests for conversion of k<sub>ex</sub> to k<sub>AB</sub>/k<sub>BA</sub> for models where k<sub>ex</sub> and p<sub>A</sub> is present. Progress sr #3071: [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax.* Modified headers for scripts producing analysis for data which is full or truncated. Progress sr #3071: [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-relax.com/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.
* 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: [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax.* Added [[TSMFK01]] to model overview table. Progress sr #3071: [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax.* Added subsection with [[TSMFK01]] model. Progress sr #3071: [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax.* Fix for adding [[TSMFK01]] to sample scripts. Progress sr #3071: [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-relax.com/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.
* Rearranged the numeric CPMG models in the dispersion model list in the GUI.
* The main CATIA input file requires the chemical shifts and R<sub>1</sub> values to be fixed, even when missing. This is for the relax_disp.catia_input user function.
* Added Tollinger reference. Progress sr #3071: [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax.* Added Tollinger model [[TSMFK01]] to sample scripts. Progress sr #3071: [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-relax.com/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: [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-relax.com/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.