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Internal links to the dispersion models.
* 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|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<sub>2eff</sub> values for the same parameters as cpmg_fit. This is for the '[[NS MMQ 3-site|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|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|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.
* 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|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|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|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|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|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|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<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 '[[NS MMQ 2-site|MMQ 2-site' ]] model description in the manual. The R2_DQ = R2_ZQ = 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 '[[NS MMQ 2-site|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<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 k<sub>AC</sub> is no longer 0, but set to 1000. This should properly test the '[[NS MMQ 3-site' ]] model.* Renamed the '[[NS MMQ 2-site|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 '[[NS MMQ 2-site|MMQ 2-site' ]] to '[[NS MMQ 2-site']]. This is simply changing variable, method and module names.* Removed the '[[NS MMQ 3-site linear|MMQ 3-site branched' ]] and '[[NS MMQ 3-site linear|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<sub>C</sub> parameter constraints are now implemented for the 3-site dispersion models. The new constraints are 0 <= p<sub>C</sub> <= p<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 R<sub>1ρ</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.
* 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<sub>1ρ</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 R<sub>1ρ</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 R<sub>1ρ</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 R<sub>1ρ</sub> models are now listed last.
* Added a to do entry for the 3-site and N-site analytic R<sub>1ρ</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 R<sub>1ρ</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 R<sub>1ρ</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.* 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 [https://gna.org/support/?3044 Support Request #3044] - load spins from Sparky list.
* Added the GUI key 'new spectrum' to point to 'spectrum.read_spins'. Work in progress for [https://gna.org/support/?3044 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 [https://gna.org/support/?3044 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<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 R<sub>1ρ</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 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<sub>C</sub> <= 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 p<sub>C</sub> <= 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.* 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<sub>1ρ</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 R<sub>1ρ</sub> analysis.
* Added system test for the analysis of optimisation of the Kjaergaard et al., 2013 Off-resonance R<sub>1ρ</sub> relaxation dispersion experiments using the '[[DPL94|DPL' ]] model. Work in progress for [https://gna.org/support/?3083 Support Request #3083] - Addition of Data-set for R<sub>1ρ</sub> analysis.
* Modified analysis script for example data of R<sub>1ρ</sub>. Work in progress for [https://gna.org/support/?3083 Support Request #3083] - Addition of Data-set for R<sub>1ρ</sub> analysis.
* Created synthetic R<sub>1ρ</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.
* Added the ns_r1rho_3site module to the lib.dispersion package __all__ list. This allows the unit tests to pass.
* 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.
* Fix for a typo in a model name in the cpmg_analysis.py relaxation dispersion sample script.
* Fix for [https://gna.org/bugs/?21309 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 [https://gna.org/bugs/?21309 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.
