Changes

Jump to navigation Jump to search

Relax 3.1.1

1,333 bytes added, 08:11, 9 September 2014
Formatting of all symbols/parameters.
* 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 [http://www.nmr-relax.com/manual/Relaxation_dispersion.html 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 kAC k<sub>AC</sub> = kCA k<sub>CA</sub> = 0 with the parameters {R20R<sub>2</sub><sup>0</sup>, ..., pAp<sub>A</sub>, pBp<sub>B</sub>, dw_AB&Delta;&omega;<sub>AB</sub>, dw_BC&Delta;&omega;<sub>BC</sub>, dwH_AB&Delta;&omega;<sup>H</sup><sub>AB</sub>, dwH_BC&Delta;&omega;<sup>H</sup><sub>BC</sub>, kex_ABk<sub>ex</sub><sup>AB</sup>, kex_BCk<sub>ex</sub><sup>BC</sup>}.* The [[NS MMQ 3-site]] numeric model - the model for 3-site exchange using 3D magnetisation vectors with the parameters {R20R<sub>2</sub><sup>0</sup>, ..., pAp<sub>A</sub>, pBp<sub>B</sub>, dw_AB&Delta;&omega;<sub>AB</sub>, dw_BC&Delta;&omega;<sub>BC</sub>, dwH_AB&Delta;&omega;<sup>H</sup><sub>AB</sub>, dwH_BC&Delta;&omega;<sup>H</sup><sub>BC</sub>, kex_ABk<sub>ex</sub><sup>AB</sup>, kex_BCk<sub>ex</sub><sup>BC</sup>, kex_ACk<sub>ex</sub><sup>AC</sup>}.* The [[NS R1rho 3-site linear]] numeric model - the model for 3-site exchange using 3D magnetisation vectors linearised with kAC k<sub>AC</sub> = kCA k<sub>CA</sub> = 0 with the parameters {R1rhoR<sub>1&rho;</sub>', ..., pAp<sub>A</sub>, pBp<sub>B</sub>, dw_AB&Delta;&omega;<sub>AB</sub>, dw_BC&Delta;&omega;<sub>BC</sub>, kex_ABk<sub>ex</sub><sup>AB</sup>, kex_BCk<sub>ex</sub><sup>BC</sup>}.* The [[NS R1rho 3-site]] numeric model - the model for 3-site exchange using 3D magnetisation vectors wit'h the parameters {R1rhoR<sub>1&rho;</sub>', ..., pAp<sub>A</sub>, pBp<sub>B</sub>, dw_AB&Delta;&omega;<sub>AB</sub>, dw_BC&Delta;&omega;<sub>BC</sub>, kex_ABk<sub>ex</sub><sup>AB</sup>, kex_BCk<sub>ex</sub><sup>BC</sup>, kex_ACk<sub>ex</sub><sup>AC</sup>}.
* 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.
* 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 R2eff R<sub>2eff</sub> 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.
* 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 R2eff R<sub>2eff</sub> 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 R<sub>2</sub><sup>0</sup> 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.
* 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 kAC k<sub>AC</sub> = 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 kAC k<sub>AC</sub> 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.
* 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 pC p<sub>C</sub> parameter constraints are now implemented for the 3-site dispersion models. The new constraints are 0 <= pC p<sub>C</sub> <= pBp<sub>B</sub>.
* 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 R1rho R<sub>1&rho;</sub> 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 R1rhoR<sub>1&rho;</sub>-type data.
* Implemented GUI test which caches the [https://gna.org/bugs/?21076 bug #21076] - when loading a multi-spectra NMRPipe seriesTab file through the GUI, several Error messages occur.
* Large redesign of the R2effR<sub>2eff</R1rho sub>/R<sub>1&rho;</sub> 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 R1rhoR<sub>1&rho;</sub>-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 R2effR<sub>2eff</sub>/R<sub>1&rho;</R1rho sub> 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 [https://gna.org/support/?3044 Support Request #3044] - load spins from Sparky list.
* Added some more files for the Fyn SH3 R1rho R<sub>1&rho;</sub> test data. This includes the cpmg_fit input and output files, R1 R<sub>1</sub> data files for relax as R1 R<sub>1</sub> cannot optimised yet, and a relax script.
* Added system test for reading spins from a Sparky list. Work in progress for [https://gna.org/support/?3044 Support Request #3044] - load spins from Sparky list.
* Added interpreter.spectrum.read_spins function. Work in progress for [https://gna.org/support/?3044 Support Request #3044] - load spins from Sparky list.
* Modified XEasy reading function to pass residue names back. Work in progress for [https://gna.org/support/?3044 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 R1rhoR<sub>1&rho;</sub>-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 R2eff R<sub>2eff</sub> keys.
* Extended the system test for reading spins from Sparky files with empty residue name+number second dimension assignment. Work in progress for [https://gna.org/support/?3044 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 [https://gna.org/support/?3044 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 [https://gna.org/support/?3044 Support Request #3044] - load spins from Sparky list.
* Added another system test for returning spins from a generic file. Work in progress for [https://gna.org/support/?3044 Support Request #3044] - load spins from Sparky list.
* Added residue 4 to the R2eff R<sub>2eff</sub> 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.
* Additional chemical shift reading test for SeriesTab formatted file. Work in progress for [https://gna.org/support/?3044 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 R1rho R<sub>1&rho;</sub> data is loaded. This is for missing chemical shifts and R1 R<sub>1</sub> 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 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 R1rhoR<sub>1&rho;</sub>' 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 R1rho R<sub>1&rho;</sub> 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 R1rho R<sub>1&rho;</sub> 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 R1rho R<sub>1&rho;</sub> models are now listed last.* Added a to do entry for the 3-site and N-site analytic R1rho R<sub>1&rho;</sub> 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 R1rho R<sub>1&rho;</sub> 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 R1rhoR<sub>1&rho;</sub>-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.
* 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 R2eff R<sub>2eff</sub> 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 [https://gna.org/support/?3044 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 R1rho R<sub>1&rho;</sub> 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 dw &Delta;&omega; 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 pC p<sub>C</sub> <= pB p<sub>B</sub> 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 pC p<sub>C</sub> <= pA p<sub>A</sub> 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.
* 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 R1rho R<sub>1&rho;</sub> 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 [https://gna.org/support/?3083 Support Request #3083] - Addition of Data-set for R1rho R<sub>1&rho;</sub> analysis.* Added system test for the analysis of optimisation of the Kjaergaard et al., 2013 Off-resonance R1rho R<sub>1&rho;</sub> relaxation dispersion experiments using the 'DPL' model. Work in progress for [https://gna.org/support/?3083 Support Request #3083] - Addition of Data-set for R1rho R<sub>1&rho;</sub> analysis.* Modified analysis script for example data of R1rhoR<sub>1&rho;</sub>. Work in progress for [https://gna.org/support/?3083 Support Request #3083] - Addition of Data-set for R1rho R<sub>1&rho;</sub> analysis.* Created synthetic R1rho R<sub>1&rho;</sub> 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 [https://gna.org/support/?3044 Support Request #3044] - load spins from Sparky list.
* 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 [https://gna.org/bugs/?21322 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 pAp<sub>A</sub>, dw&Delta;&omega;, kexk<sub>ex</sub>, chi2&chi;<sup>2</sup>.
* Fix for optimisation of the Korzhnev et al., 2005 15N DQ CPMG data using the [[MMQ 2-site]] model. Fix for [https://gna.org/bugs/?21322 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 [https://gna.org/bugs/?21322 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 [https://gna.org/bugs/?21076 bug #21076] - when loading a multi-spectra NMRPipe seriesTab file through the GUI, several Error messages occur.
* Fix for the [http://www.nmr-relax.com/manual/relax_disp_r2eff_read_spin.html relax_disp.r2eff_read_spin user function]. The offsets are now converted to ppm prior to finding the R2effR<sub>2eff</R1rho sub>/R<sub>1&rho;</sub> key.
Trusted, Bureaucrats
4,228

edits

Navigation menu