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Convert to internal links for Tutorial for adding relaxation dispersion models to relax.
* 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 [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to 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 [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to 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 [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to 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 [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax]].* Added the [[TSMFK01]] model equations to the relax library lib/dispersion/tsmfk01.py. Progress [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to 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 [http://www.nmr-relax.com/manual/spectrum_read_intensities.html 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 [http://www.nmr-relax.com/manual/chemical_shift_read.html 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 {{relax developer link|username=semor|text=Sebastien Morin}} and {{relax developer link|username=bugman|text=Edward d'Auvergne}} re-inserted, since tsmfk01 is an alteration of lm63.py and m61.py in same directory. Progress [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax]].* Fix for converting δω from ppm to rad/s. Progress [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax]].* Added support for the [[TSMFK01]] model to the [http://www.nmr-relax.com/manual/relax_disp_select_model.html relax_disp.select_model user function] back end. Progress [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to 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.
* 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 [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax]].* Fix for r20 should be called r20a. Progress [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax]].* Fix for unpacking the parameters correctly. Progress [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to 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 [[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 (http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to 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 [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax]].
* Added the [http://www.nmr-relax.com/manual/relax_disp_spin_lock_offset.html 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 [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to 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 [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax]].* Modified the script file for saving of a truncated base_pipe state file. Progress [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to 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 [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to 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 [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax]].* Fix trailing spaces. Progress [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax]].* Fix epydoc HTML markup code. Progress [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to 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 [http://www.nmr-relax.com/manual/relax_disp_exp_type.html 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 [http://www.nmr-relax.com/manual/relax_disp_spin_lock_field.html 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 [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax]].* Fixed typo. Progress [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to 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 [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to 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 [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax]].* Added "[[CR72 full]]" test suite for kteilum_fmpoulsen_makke_cpmg_data. Progress [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax]].* Added file which setup a truncated spin system. Progress [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax]].* Changed the initialization script to use the truncated spin system. Progress [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax]].* Changed the saved states to the truncated spin system. Progress [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to 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 [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to 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 [http://www.nmr-relax.com/manual/relax_disp_exp_type.html 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 [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax]].* Modified the script for the full analysis of all models of CPMG type. Progress [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to 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 [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to 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 [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax]].
* Updated the CPMG dispersion analysis sample script for the [http://www.nmr-relax.com/manual/relax_disp_exp_type.html relax_disp.exp_type user function] changes.
* Updated the user manual for the [http://www.nmr-relax.com/manual/relax_disp_exp_type.html 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 [http://www.nmr-relax.com/manual/relax_disp_exp_type.html 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 [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax]].
* More fixes for the [http://www.nmr-relax.com/manual/relax_disp_exp_type.html 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 [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax]].* Moved files into folder which is specific for the experiment. Progress [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax]].* Changed scripts after moving data. Progress [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax]].* Re-run of data after movement of scripts. Progress [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax]].* Added dataset experiment in 1.01 M GuHCl (guanidine hydrochloride). Progress [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax]].* Added to the README file for the 1.01 M GuHCL experiment. Progress [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax]].* Modified doc string for the script analysing all models for residue L61. Progress [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax]].* Added the output from relax after analysis of all models. Progress [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to 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 [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to 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 [http://www.nmr-relax.com/manual/interatom_define.html 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 [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax]].* Added to calculate the tau_cpmg times when model is [[TSMFK01]]. Progress [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax]].* Optimized the target function for model TSMFK. Progress [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to 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 [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to 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 [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to 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 [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to 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 [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to 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 [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to 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 [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax]].* Modified headers for scripts producing analysis for data which is full or truncated. Progress [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax]].
* Created the dispersion default_value_doc object. This table is needed for the [http://www.nmr-relax.com/manual/value_set.html 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 {{relax developer link|username=varioustoxins|text=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 [http://www.nmr-relax.com/manual/minimise.html 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 [http://www.nmr-relax.com/manual/grid_search.html 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 [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax]].* Added [[TSMFK01]] to model overview table. Progress [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax]].* Added subsection with [[TSMFK01]] model. Progress [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax]].* Fix for adding [[TSMFK01]] to sample scripts. Progress [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to 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 [http://www.nmr-relax.com/manual/relax_disp_catia_input.html 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 [http://www.nmr-relax.com/manual/relax_disp_catia_input.html relax_disp.catia_input user function].
* Added Tollinger reference. Progress [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax]].* Added Tollinger model [[TSMFK01]] to sample scripts. Progress [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to 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 [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to 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.
* Created the Relax_disp.test_sprangers_cpmg_data_auto_analysis system test. This checks the [[NS MMQ 2-site|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 [[NS MMQ 2-site|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 [[NS MMQ 2-site|MQ NS CPMG 2-site]] model to the dispersion variables. This follows the tutorial for adding relaxation dispersion models at http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Adding_the_model_to_the_list ]] 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 [http://www.nmr-relax.com/manual/relax_disp_select_model.html relax_disp.select_model user function] to simplify the text.
* Created the lib.text.gui.dwH Unicode string for use with the [[NS MMQ 2-site|MQ NS 2-site]] dispersion model.
* Added the [[NS MMQ 2-site|MQ NS CPMG 2-site]] model to the [http://www.nmr-relax.com/manual/relax_disp_select_model.html relax_disp.select_model user function] frontend. This follows the tutorial for adding relaxation dispersion models at http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#The_relax_dispThe relax disp.select_model_user_function_front_end select model user function front end]] Two new sections were added to the user function docstring for the MQ CPMG and MQ R<sub>1ρ</sub> experiment types.* Added support for the [[NS MMQ 2-site|MQ NS CPMG 2-site]] model to the [http://www.nmr-relax.com/manual/relax_disp_select_model.html 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 http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#The_relax_dispThe relax disp.select_model_user_function_back_endselect model user function back end]].* Added support for the new 'δω<sub>H</sub>' dispersion parameter. This is needed for the [[NS MMQ 2-site|MQ NS CPMG 2-site]] model support. This follows the tutorial for adding relaxation dispersion models at http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Adding_support_for_the_parametersAdding support for the parameters]].
* Improved the RelaxError from the [http://www.nmr-relax.com/manual/relax_disp_exp_type.html relax_disp.exp_type user function] when an invalid experiment type is set.
* Added the multi-quantum CPMG and R<sub>1ρ</sub> experiment types to the dispersion variables. This is needed for the [[NS MMQ 2-site|MQ NS CPMG 2-site]] model. This follows the tutorial for adding relaxation dispersion models at http://wiki.nmr- [[Tutorial for adding relaxation dispersion models to relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Creating_a_new_experiment_typeCreating a new experiment type]].
* Added relaxation dispersion model lists for the MQ R<sub>1ρ</sub> models. These are stubs as no MQ R<sub>1ρ</sub> 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 [[NS MMQ 2-site|MQ NS CPMG 2-site]] model. This follows the tutorial for adding relaxation dispersion models at http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Creating_a_new_experiment_typeCreating a new experiment type]].* Added support for the MQ dispersion data types to the rest of relax. This is needed for the [[NS MMQ 2-site|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 http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Creating_a_new_experiment_typeCreating 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 [http://www.nmr-relax.com/manual/relax_disp_exp_type.html relax_disp.exp_type user function] exp_type argument has been changed from 'CPMG' to 'MQ CPMG'.
* Updated the [http://www.nmr-relax.com/manual/relax_disp_exp_type.html relax_disp.exp_type user function] for the new 'MQ CPMG' and 'MQ R1rho' experiment types. This is needed for the [[NS MMQ 2-site|MQ NS CPMG 2-site]] model. This follows the tutorial for adding relaxation dispersion models at http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Creating_a_new_experiment_typeCreating a new experiment type]].* Created the [[NS MMQ 2-site|MQ NS CPMG 2-site]] model target function. This follows the tutorial for adding relaxation dispersion models at http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#The_target_functionThe target function]].* Added the [[NS MMQ 2-site|MQ NS CPMG 2-site]] R<sub>1ρ</sub> 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 http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#The_relax_libraryThe relax library]].
* Updated the [[NS MMQ 2-site|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 [[NS MMQ 2-site|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 http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#The_autoThe auto-analysis]].* Added the [[NS MMQ 2-site|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 http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#The_GUIThe GUI]].
* Rearranged the 'Implemented models' subsection of the dispersion chapter of the manual.
* Fixed the [[NS MMQ 2-site|MQ NS CPMG 2-site]] model description in the [http://www.nmr-relax.com/manual/relax_disp_select_model.html relax_disp.select_model user function]. The magnitisation vector is 2D, not 3D.
* Added a latex definition for the δω<sub>H</sub> dispersion parameter and added the 'MQ' abbreviation.
* Added the [[NS MMQ 2-site|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 http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#The_relax_manualThe relax manual]].
* Simplified the [[NS MMQ 2-site|MQ NS CPMG 2-site]] model code in lib.dispersion.
* Fixes for the [[NS MMQ 2-site|MQ NS CPMG 2-site]] model equations in the user manual.
* Artificially increased the errors in Sprangers ClpP data to match the publication. The R<sub>2eff</sub> 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 [[NS MMQ 2-site|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 http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#The_test_suiteThe 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 http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Adding_the_model_to_the_listAdding the model to the list]].* Added the [[MQ CR72]] model to the [http://www.nmr-relax.com/manual/relax_disp_select_model.html 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 http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#The_relax_dispThe relax disp.select_model_user_function_front_endselect model user function front end]].* Added support for the [[MQ CR72]] model to the [http://www.nmr-relax.com/manual/relax_disp_select_model.html 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 http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#The_relax_dispThe relax disp.select_model_user_function_back_endselect model user function back end]].* Created the [[NS MMQ 2-site|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 http://wiki.nmr- [[Tutorial for adding relaxation dispersion models to relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#The_target_functionThe target function]].* Added the [[MQ CR72]] R<sub>2eff</sub> 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 http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#The_relax_libraryThe 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 http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#The_autoThe 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 http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#The_GUIThe 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.
* 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 [[NS MMQ 2-site|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 [[NS MMQ 2-site|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 http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#The_relax_manualThe relax manual]].
* Modified the δω<sub>H</sub> 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.
* Started the conversion of the [[NS MMQ 2-site|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 [[NS MMQ 2-site|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 [[NS MMQ 2-site|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 http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Creating_a_new_experiment_typeCreating 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<sub>1ρ</sub> 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 [[NS MMQ 2-site|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 http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Creating_a_new_experiment_typeCreating a new experiment type]].* Completed the support for ZQ and DQ CPMG experiment types in relax. This is needed for the [[NS MMQ 2-site|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 http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Creating_a_new_experiment_typeCreating 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 [[:Category:MMQ CPMG data|MMQ data]].
* 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 http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#The_test_suiteThe test suite].* Added the [[MP05]] model to the dispersion variables. This is the Miloushev and Palmer 2005 R<sub>1ρ</sub> analytic model for 2-site off-resonance exchange. This follows the tutorial for adding relaxation dispersion models at http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Adding_the_model_to_the_listAdding the model to the list]].* Added the [[MP05]] model to the [http://www.nmr-relax.com/manual/relax_disp_select_model.html relax_disp.select_model user function] frontend. This is the Miloushev and Palmer 2005 R<sub>1ρ</sub> analytic model for 2-site off-resonance exchange. This follows the tutorial for adding relaxation dispersion models at http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#The_relax_dispThe relax disp.select_model_user_function_front_endselect model user function front end]].* Added support for the [[MP05]] model to the [http://www.nmr-relax.com/manual/relax_disp_select_model.html relax_disp.select_model user function] back end. This is the Miloushev and Palmer 2005 R<sub>1ρ</sub> analytic model for 2-site off-resonance exchange. This follows the tutorial for adding relaxation dispersion models at http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#The_relax_dispThe relax disp.select_model_user_function_back_endselect model user function back end]].* Created the [[MP05]] model target function. This is the Miloushev and Palmer 2005 R<sub>1ρ</sub> analytic model for 2-site off-resonance exchange. This follows the tutorial for adding relaxation dispersion models at http://wiki.nmr- [[Tutorial for adding relaxation dispersion models to relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#The_target_functionThe target function]].* Added the [[MP05]] R<sub>2eff</sub> calculating function to the relax library. This is the Miloushev and Palmer 2005 R<sub>1ρ</sub> analytic model for 2-site off-resonance exchange. This follows the tutorial for adding relaxation dispersion models at http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#The_relax_libraryThe 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<sub>1ρ</sub> analytic model for 2-site off-resonance exchange. This follows the tutorial for adding relaxation dispersion models at http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax.html#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 http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax.html#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<sub>1ρ</sub> analytic model for 2-site off-resonance exchange. This follows the tutorial for adding relaxation dispersion models at http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#The_GUIThe GUI]].* Added the [[MP05]] model to the dispersion auto-analysis. This is the Miloushev and Palmer 2005 R<sub>1ρ</sub> analytic model for 2-site off-resonance exchange. This follows the tutorial for adding relaxation dispersion models at http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#The_autoThe auto-analysis]].* Added the [[MP05]] model to the relax user manual. This is the Miloushev and Palmer 2005 R<sub>1ρ</sub> analytic model for 2-site off-resonance exchange. This follows the tutorial for adding relaxation dispersion models at http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#The_relax_manualThe 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<sub>1ρ</sub> analytic model for 2-site off-resonance exchange. This follows the tutorial for adding relaxation dispersion models at http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#The_sample_scriptsThe 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<sub>1ρ</sub> 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<sub>1ρ</sub> analytic model for 2-site off-resonance exchange. This follows the tutorial for adding relaxation dispersion models at http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#The_test_suite 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<sub>1ρ</sub> analytic model for 2-site off-resonance exchange. This follows the tutorial for adding relaxation dispersion models at http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Adding_the_model_to_the_listAdding the model to the list]].* Added the [[TAP03]] model to the [http://www.nmr-relax.com/manual/relax_disp_select_model.html relax_disp.select_model user function] frontend. This is the Trott, Abergel and Palmer 2003 R<sub>1ρ</sub> analytic model for 2-site off-resonance exchange. This follows the tutorial for adding relaxation dispersion models at http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#The_relax_dispThe relax disp.select_model_user_function_front_endselect model user function front end]].* Added support for the [[TAP03]] model to the r[http://www.nmr-relax.com/manual/elax_disp_select_model.html elax_disp.select_model user function] back end. This is the Trott, Abergel and Palmer 2003 R<sub>1ρ</sub> analytic model for 2-site off-resonance exchange. This follows the tutorial for adding relaxation dispersion models at http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#The_relax_dispThe relax disp.select_model_user_function_back_endselect model user function back end]].* Created the [[TAP03]] model target function. This is the Trott, Abergel and Palmer 2003 R<sub>1ρ</sub> analytic model for 2-site off-resonance exchange. This follows the tutorial for adding relaxation dispersion models at http://wiki.nmr- [[Tutorial for adding relaxation dispersion models to relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#The_target_functionThe target function]].* Added the [[TAP03]] R<sub>2eff</sub> calculating function to the relax library. This is the Trott, Abergel and Palmer 2003 R<sub>1ρ</sub> analytic model for 2-site off-resonance exchange. This follows the tutorial for adding relaxation dispersion models at http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#The_relax_libraryThe relax library]].* Debugging of the [[TAP03]] dispersion model - optimisation is now setup correctly. This is the Trott, Abergel and Palmer 2003 R<sub>1ρ</sub> analytic model for 2-site off-resonance exchange. This follows the tutorial for adding relaxation dispersion models at http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax.html#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 http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax.html#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<sub>1ρ</sub> analytic model for 2-site off-resonance exchange. This follows the tutorial for adding relaxation dispersion models at http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#The_GUIThe GUI]].* Added the [[TAP03]] model to the dispersion auto-analysis. This is the Trott, Abergel and Palmer 2003 R<sub>1ρ</sub> analytic model for 2-site off-resonance exchange. This follows the tutorial for adding relaxation dispersion models at http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#The_autoThe auto-analysis]].* Added the [[TAP03]] model to the relax user manual. This is the Trott, Abergel and Palmer 2003 R<sub>1ρ</sub> analytic model for 2-site off-resonance exchange. This follows the tutorial for adding relaxation dispersion models at http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#The_relax_manualThe 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<sub>1ρ</sub> model descriptions in the dispersion chapter of the manual.