Changes

{{infobox relax release| version = 3.1.0| prev = 3.0.2| next = 3.1.1| keywords = Initial relaxation dispersion| type = Major feature| date = 28 November 2013| manual = yes}} == Description ==

== Download ==

== CHANGES file ==

Version 3.1.0<br/>(28 November 2013, from /trunk)<br/>

=== Features ===

* Support for [[:Category:MMQ CPMG data|single quantum (SQ), zero quantum (ZQ), double quantum (DQ), and multiple quantum (MQ) CPMG-type data]].

* Support for [[:Category:MMQ CPMG data|combined proton-heteronuclear SQ, ZQ, DQ, and MQ CPMG-type data ]] (multiple-MQ or MMQ data).

* The [[MQ CR72]] [[:Category:MMQ CPMG data|MMQ-type ]] analytic model - the Carver and Richards 1972 2-site model for most time scales expanded for [[:Category:MMQ CPMG data |MMQ CPMG data]] by Korzhnev et al., 2004 with the parameters {R₂⁰, &hellip;, p_A, &delta;&omega;, &delta;&omega;_H, k_ex}.* The [[MMQ 2-site]] [[:Category:MMQ CPMG data|MMQ-type ]] numeric model - the model for 2-site exchange whereby the simplification R_2A⁰ = R_2B⁰ is assumed with the parameters {R₂⁰, &hellip;, p_A, &delta;&omega;, &delta;&omega;_H, k_ex}.

=== Changes ===

* Manually created the relax_disp user functions. This is equivalent to {{relax developer link|username=semor|text=Seb's }} commit for the prompt.relax_disp module. The equivalent changes to the user_functions.relax_disp were hand edited. Added functions to select the experiment type and mathematical model used. These functions allow the user to select the experiment type (cpmg or r1rho) as well as the mathematical model to fit the data (fast or slow).

* Fix for the [http://www.nmr-relax.com/manual/relax_data_read.html relax_data.read user function ] call in the Relax_disp.test_read_r2eff system test. The column numbers must be supplied.

* The cpmg_frq argument of the [http://www.nmr-relax.com/manual/relax_disp_cpmg_frq.html relax_disp.cpmg_frq user function ] can now be None.* The cpmg_frq argument of the [http://www.nmr-relax.com/manual/relax_disp_cpmg_frq.html relax_disp.cpmg_frq user function ] can now be an integer as well as a float.

* Created the lib.dispersion.equations module. This is a translation of {{relax developer link|username=semor|text=Sebastien Morin's }} C code in the old relax_disp branch.* Created a very basic initial target function class for relaxation dispersion. This code is a translation of {{relax developer link|username=semor|text=Sebastien Morin's }} C code in the old relax_disp branch.

* Big changes to the front end of the [http://www.nmr-relax.com/manual/relax_disp_select_model.html relax_disp.select_model user function]. The model strings have been changed and are now programmatically added to the user function documentation. The main text has also been redesigned. And the new model 'exp_fit' has been added which allows just the exponential curves to be fit.

* Created the [http://www.nmr-relax.com/manual/relax_disp_spin_lock_field.html relax_disp.spin_lock_field user function]. This is used to set the spin-lock field strength of a given R_1&rho; spectrum.* Created the [http://www.nmr-relax.com/manual/relax_disp_relax_time.html relax_disp.relax_time user function]. This is almost a direct copy of the [http://www.nmr-relax.com/manual/relax_fit_relax_time.html relax_fit.relax_time user function], but has been modernised.* Fix for the printout from the [http://www.nmr-relax.com/manual/relax_disp_relax_time.html relax_disp.relax_time user function ] - the time is no longer divided by 1k.

* Modified the [http://www.nmr-relax.com/manual/relax_disp_cpmg_frq.html relax_disp.cpmg_frq user function ] to match relax_disp.spin_lock_field. Both the front and back ends now use the same logic as the [http://www.nmr-relax.com/manual/relax_disp_spin_lock_field.html relax_disp.spin_lock_field user function ] and will allow some sanity to the analysis specific code.* The [http://www.nmr-relax.com/manual/relax_disp_cpmg_frq.html relax_disp.cpmg_frq ] and [http://www.nmr-relax.com/manual/relax_disp_spin_lock_field.html relax_disp.spin_lock_field ] user functions now create cdp.curve_count. This is an integer which indicates the number of exponential curves which are to be optimised per spin block.

* Better management of the global relaxation dispersion data. The user functions [http://www.nmr-relax.com/manual/relax_disp_cpmg_frq.html relax_disp.cpmg_frq], [http://www.nmr-relax.com/manual/relax_disp_spin_lock_field.html relax_disp.spin_lock_nu1], and [http://www.nmr-relax.com/manual/relax_disp_relax_time.html relax_disp.relax_time ] now maintain data structures in the current data pipe of the unique frequencies, fields, and times (sorted) as well as the number of frequencies, fields, and times. This data is used by the minimise user function back end to set up the target function, and will be required by many other parts of the analysis.

* Expanded the [http://www.nmr-relax.com/manual/relax_disp_select_model.html relax_disp.select_model user function documentation ] to cover R_2eff and I₀. These parameters and how they are optimised are now better described.

* Created the new lib.curve_fit.exponential module for exponential curve-fitting. This contains the single exponential_2param_neg() function which will be used for the relaxation dispersion target functions. This is based on {{relax developer link|username=semor|text=Sebastien Morin's }} function exp_2param_neg in maths_fns.exponential.c in his dormant inversion-recovery branch.

* The relaxation dispersion specific _disassemble_param_vector() method is now functional. This should allow the [http://www.nmr-relax.com/manual/minimise.html minimise user function ] to complete.

* Activated Monte Carlo simulations for the relaxation dispersion analysis. This required a bit of work. The key parts were renaming _block_loop() to the API method model_loop() as that is exactly what the model_loop() method is supposed to do, converting a bunch of API common spin-based methods to handle dispersion clustering, and to modify existing methods from {{relax developer link|username=semor|text=Seb's }} original branch to handle the base_data_loop() method. The following methods have been added or modified. _back_calc(): This method has been modified to handle clustering and the returning of peak intensities from only one exponential curve. _exp_curve_index_from_key(): This new method is used to convert exponential curve key into the corresponding index. _intensity_key(): This new method is for converting an exponential curve key and relaxation time into the corresponding intensity key. create_mc_data(): This method is now functional and handles the data from the base_data_loop() method. return_error(): This method now handles the data from the base_data_loop() method. set_selected_sim(): This new method has been modified from the common _set_selected_sim_spin() method but modified for the model_loop() method. sim_pack_data(): This method now handles the data from the base_data_loop() method. sim_return_param(): This new method has been modified from the common _sim_return_param_spin() method to suit the model_loop(). sim_return_selected(): This new method has been modified from the common _sim_return_selected_spin() method again to suit the model_loop().

* The spin parameters are now set up last by the [http://www.nmr-relax.com/manual/relax_disp_select_model.html relax_disp.select_model user function ] back end.

* Removed the [http://www.nmr-relax.com/manual/relax_disp_select_model.html relax_disp.select_model user function ] call from the exp_fit dispersion system test script. This is performed by the auto-analysis and not during setup.* Added testing for spin clustering to the Relax_disp.test_exp_fit system test. This includes calls to the new [http://www.nmr-relax.com/manual/relax_disp_cluster.html relax_disp.cluster user function ] and the checking of pipe variables holding the clustering information.* Fix for the spin ID string for the [http://www.nmr-relax.com/manual/relax_disp_cluster.html relax_disp.cluster user function]. This is for the exp_fit.py relaxation dispersion system test script.* Implemented the [http://www.nmr-relax.com/manual/relax_disp_cluster.html relax_disp.cluster user function]. This is for clustering spins together for a dispersion analysis.

* Fix for the [http://www.nmr-relax.com/manual/relax_disp_cluster.html relax_disp.cluster user function]. The 'free spins' category is now not deleted when empty.

* Changed the [http://www.nmr-relax.com/manual/relax_disp_cpmg_frq.html relax_disp.cpmg_frq user function ] id argument to spectrum_id. All the relax_disp user functions now operate with the spectrum IDs instead of experiment IDs.

* Expanded the [http://www.nmr-relax.com/manual/relax_disp_exp_type.html relax_disp.exp_type user function ] to include the fixed period CPMG experiments.* The [http://www.nmr-relax.com/manual/relax_disp_cpmg_delayT.html relax_disp.cpmg_delayT ] backend can now handle the 'cpmg fixed' experiment type.* The [http://www.nmr-relax.com/manual/relax_disp_cpmg_frq.html relax_disp.cpmg_frq user function ] can now handle values of None. The float function is no longer used if the value of None is encountered.

* Started to redesign how R_2eff is handled in the relaxation dispersion analysis. Instead of being part of the optimisation of the dispersion model, it will itself be the model named [[R2eff]] (converted from the 'exp_fit' model). This model will either use the [http://www.nmr-relax.com/manual/calc.html calc user function ] to determine R_2eff when the fixed relaxation period experiment is selected, or fit exponential curves using the relax_fit C module for the variable relaxation period experiments. The R_2eff values will then be copied over for each dispersion model in the auto-analysis using the [http://www.nmr-relax.com/manual/value_copy.html value.copy user function].* Created the [http://www.nmr-relax.com/manual/relax_disp_plot_exp_curves.html relax_disp.plot_exp_curves user function]. This is to be used to create 2D graphs of the exponential curves (relaxation time verses peak intensity) as the [http://www.nmr-relax.com/manual/grace_write.html grace.write user function ] plots are not very nice - the curves from each spectrometer field strength and dispersion point are mixed into one curve.

* The [http://www.nmr-relax.com/manual/relax_disp_select_model.html relax_disp.select_model user function ] now checks for the compiled C module when required.

* Removed some unneeded checks in the [http://www.nmr-relax.com/manual/relax_disp_exp_type.html relax_disp.exp_type user function].

* The [http://www.nmr-relax.com/manual/relax_disp_exp_type.html relax_disp.exp_type user function ] has been shifted to the new analysis wizard. Instead of being one of the elements on the relaxation dispersion analysis frame, it is now placed between the analysis selection page and the data pipe page of the new analysis wizard. The user function execution is delayed until the set up of the frame, just after the execution of the [http://www.nmr-relax.com/manual/pipe_create.html pipe.create user function]. This will allow the frame to be set up differently for each experiment type.

* Modified how the fixed time period is specified in the Flemming Hansen data system test. Instead of using relax_disp.cpmg_delayT user function, the [http://www.nmr-relax.com/manual/relax_disp_relax_time.html relax_disp.relax_time user function ] will be used. The functionality is duplicated and relax_disp.cpmg_delayT is not needed.

* Removed the [http://www.nmr-relax.com/manual/spectrum_error_analysis.html spectrum.error_analysis user function ] call in the exp_fit.py dispersion system test script. This is now performed by the auto-analysis.

* Elimination of the relax_disp.cpmg_delayT user function. This user function is not necessary as the [http://www.nmr-relax.com/manual/relax_disp_relax_time.html relax_disp.relax_time user function ] serves the same purpose. The use of relax_disp.relax_time instead allows for code sharing between the fixed and variable time period relaxation dispersion experiment types.* Elimination of the relax_disp.calc_r2eff user function. This user function, which is non-functional anyway, is not needed. The calculation of the R_2eff values will occur with the optimisation of the [[R2eff]] model (with a call to the [http://www.nmr-relax.com/manual/calc.html calc user function ] for the fixed time period experiment types) so direct calculation through a specific user function is not needed.

* Redesign of the relaxation dispersion models in the [http://www.nmr-relax.com/manual/relax_disp_select_model.html relax_disp.select_model user function ] front-end. The models have been renamed and better defined based on the experiment type (CPMG or R_1&rho;).

* Started to implement the relaxation dispersion analysis specific calculate() method. This will be used to calculate the R_2eff/R_1&rho; values for the fixed relaxation time period data types and is equivalent to {{relax developer link|username=semor|text=Sebastien Morin's }} relax_disp.calc_r2eff user function which was deleted (see http://thread.gmane.org/gmane.science.nmr.relax.scm/17336).

* Completed the relaxation dispersion calculate() method. This allows the R_2eff/R_1&rho; values to be calculated for the fixed relaxation time period experiments through the [http://www.nmr-relax.com/manual/calc.html calc user function].

* Modified the printouts of the [http://www.nmr-relax.com/manual/relax_disp_select_model.html relax_disp.select_model user function].

* Added support for interfacing with Art Palmer's CPMGFit program. The two new user functions [http://www.nmr-relax.com/manual/relax_disp_cpmgfit_input.html relax_disp.cpmgfit_input ] and [http://www.nmr-relax.com/manual/relax_disp_cpmgfit_execute.html relax_disp.cpmgfit_execute ] have been created to interface with CPMGFit. The first creates the per spin system CPMGFit input files as well as a batch script for executing CPMGFit with all the input files. The second bypasses the batch script and allows CPMGFit to be executed from within relax. This mimics the palmer and dasha user functions. The back end code is in the new specific_analyses.relax_disp.cpmgfit module.* Created the Relax_disp.test_hansen_cpmgfit_input system test. This is for checking the operation of the [http://www.nmr-relax.com/manual/relax_disp_cpmgfit_input.html relax_disp.cpmgfit_input user function ] conversion of Flemming Hansen's CPMG R_2eff values into input files for CPMGFit. A relax state file containing the results of an analysis of an [[R2eff]] model analysis of the truncated data has been added to the test suite data to speed up the test and to check the loading of dispersion state files.

* Fixes for the change to the new [http://www.nmr-relax.com/manual/spectrometer_frequency.html spectrometer.frequency user function ] and associated data structures.* Removed the preview button from the file selection GUI element of the CPMGFit user functions. These are the [http://www.nmr-relax.com/manual/relax_disp_cpmgfit_execute.html relax_disp.cpmgfit_execute ] and [http://www.nmr-relax.com/manual/relax_disp_cpmgfit_input.html relax_disp.cpmgfit_input ] user functions.* The relaxation dispersion specific code now uses the changes of the [http://www.nmr-relax.com/manual/spectrometer_frequency.html spectrometer.frequency user function]. This simplifies the handling of magnetic field strength data.* More fixes to the relax_disp branch for the changes of the [http://www.nmr-relax.com/manual/spectrometer_frequency.html spectrometer.frequency user function].* Changes to the CPMGFit input files due to the new [http://www.nmr-relax.com/manual/spectrometer_frequency.html spectrometer.frequency user function].* The [http://www.nmr-relax.com/manual/relax_disp_cpmgfit_execute.html relax_disp.cpmgfit_execute user function ] now correctly calls CPMGFit. The -grid command line option has been added and the output for each spin is sent to a special output file.

* Fixes for the relax_disp branch for the [http://www.nmr-relax.com/manual/spectrometer_frequency.html spectrometer.frequency user function ] changes.* Fix for the Relax_disp.test_hansen_cpmgfit_input system test. This is for the recent [http://www.nmr-relax.com/manual/spectrometer_frequency.html spectrometer.frequency user function ] changes.

* Updates some scripts for the [http://www.nmr-relax.com/manual/spectrometer_frequency.html spectrometer.frequency user function ] change.

* Created the [http://www.nmr-relax.com/manual/relax_disp_nessy_input.html relax_disp.nessy_input user function ] front and backends. This user function takes the data in the relax data store and creates a NESSY save file to be opened within NESSY. The backend is the new specific_analyses.relax_disp.nessy module. For the GUI frontend, graphics for icons and the wizard have been taken from the NESSY repository file pics/nessy_new.png@r1088 in the trunk.

* The spectrum wizard now uses the [http://www.nmr-relax.com/manual/spectrometer_frequency.html spectrometer.frequency user function ] rather than [http://www.nmr-relax.com/manual/frq_set.html frq.set]. The [http://www.nmr-relax.com/manual/frq.set.html frq.set user function ] is now called [http://www.nmr-relax.com/manual/spectrometer_frequency.html spectrometer.frequency].

* The relaxation dispersion auto-analysis now calls the [http://www.nmr-relax.com/manual/relax_disp_plot_disp_curves.html relax_disp.plot_disp_curves user function]. This user function is not implemented yet, but will be used to create plots of the dispersion curves.* Implemented a basic graph for the [http://www.nmr-relax.com/manual/relax_disp_plot_disp_curves.html relax_disp.plot_disp_curves user function]. This simply plots out the &nu;_CPMG value or spin-lock field verses the R_2eff/R_1&rho; values from the experiment. The graph of the back calculated R_2eff/R_1&rho; values from the model fit is still to be added.

* Fixes for the peak intensity loading wizard for the [http://www.nmr-relax.com/manual/frq_set.html frq.set ] to [http://www.nmr-relax.com/manual/spectrometer_frequency.html spectrometer.frequency user function ] change.* Fixes for the backend of the [http://www.nmr-relax.com/manual/relax_disp_plot_exp_curves.html relax_disp.plot_exp_curves user function]. This code needed to be updated for the major changes in the relax_disp branch.

* Two class variables have been added to the dispersion auto-analysis for fast optimisation. This includes variables for the function tolerance and maximum number of iterations, and matches those of the model-free auto-analysis of the dauvergne_protocol module[d'Auvergne and Gooley, 2007][d'Auvergne and Gooley, 2008b]. These will be used to speed up the test suite.

* Created a directory and script in preparation for the [http://www.nmr-relax.com/manual/relax_disp_sherekhan_input.html relax_disp.sherekhan_input user function].* Created the [http://www.nmr-relax.com/manual/relax_disp_sherekhan_input.html relax_disp.sherekhan_input user function]. This includes an icon for the GUI, and the full front and backends.* Added a wizard graphic for the [http://www.nmr-relax.com/manual/relax_disp_sherekhan_input.html relax_disp.sherekhan_input user function].

* Redesign of the [http://www.nmr-relax.com/manual/relax_disp_sherekhan_input.html relax_disp.sherekhan_input user function ] to handle spin clustering.

* Modified the dispersion calculate() method for the R_2eff values to use the analytic equation. For the R_2eff/R_1&rho; values calculated for the fixed time period dispersion experiments via the [http://www.nmr-relax.com/manual/calc.html calc user function], the very slow and tedious bootstrapping approach has been replaced by the very quick direct error calculation. The two techniques produce the same results as the bootstrap simulation number approaches infinity.

* Updated the [http://www.nmr-relax.com/manual/relax_disp_exp_type.html relax_disp.exp_type user function ] to be more specific an include more experiment types.

* Updated the [http://www.nmr-relax.com/manual/relax_disp_select_model.html relax_disp.select_model user function ] frontend for the [[CR72]] dispersion model. This includes fixing the parameter list and the equations presented to the user.* Removed the commented out junk model code from the [http://www.nmr-relax.com/manual/relax_disp_select_model.html relax_disp.select_model user function ] frontend.

* Added support for the [[CR72]] or 'Full_CPMG' model to the [http://www.nmr-relax.com/manual/relax_disp_cpmgfit_input.html relax_disp.cpmgfit_input user function].

* Updated the [http://www.nmr-relax.com/manual/relax_disp_select_model.html relax_disp.select_model user function ] docstring for the R_2eff error analysis. This properly describes how the R_2eff/R_1&rho; errors are calculated for the fixed relaxation time period experiments.

* Added the [[M61]] model to the [http://www.nmr-relax.com/manual/relax_disp_select_model.html relax_disp.select_model user function ] frontend. This is the Meiboom 1961 model for 2-site fast exchange for R_1&rho;-type experiments.

* Added support for the [[M61]] model to the [http://www.nmr-relax.com/manual/relax_disp_select_model.html relax_disp.select_model user function ] back end. This is for the Meiboom 1961 2-site fast exchange model for R_1&rho;-type experiments.

* Added support for setting the spin isotope information in the dispersion GUI. A new Text_ctrl element has been added just after the spin system GUI element. This displays a list of all the spin isotopes currently defined and is updated after every GUI user function call. The button of the element launches the [http://www.nmr-relax.com/manual/spin_isotope.html spin.isotope user function]. The spin isotope information is now checked for prior to executing the GUI analysis and added to the missing list to present to the user when blocking the execution of the analysis. The dispersion GUI test has been updated to use this new element.

* Model selection in the dispersion auto-analysis is only performed if 2 or more models are present. Excluding the [[R2eff]] model, if only 0 or 1 models are optimised, then model selection is skipped and a warning is given. This avoids tracebacks in the [http://www.nmr-relax.com/manual/model_selection.html model_selection user function].

* The reference spectra can now be set in the [http://www.nmr-relax.com/manual/relax_disp_spin_lock_field.html relax_disp.spin_lock_field user function]. By setting the field to None, the reference spectrum for a fixed relaxation time period experiment type can now be specified. This mimics the behaviour of the [http://www.nmr-relax.com/manual/relax_disp_cpmg_frq.html relax_disp.cpmg_frq user function].

* The [http://www.nmr-relax.com/manual/relax_disp_select_model.html relax_disp.select_model user function ] now operates without the spectrometer frequency being set. The special loop_frq() function is now used as this can handle missing spectrometer frequency information.

* Python 3 fixes for the [http://www.nmr-relax.com/manual/relax_disp_cpmg_frq.html relax_disp.cpmg_frq ] and [http://www.nmr-relax.com/manual/relax_disp_spin_lock_field.html relax_disp.spin_lock_field ] user functions. The sorting of lists with None is not supported by Python 3, so this has to be carefully handled.

* Python 3 fix for the [http://www.nmr-relax.com/manual/relax_disp_cluster.html relax_disp.cluster user function].* Fix for the Grace plots created by the [http://www.nmr-relax.com/manual/relax_disp_plot_disp_curves.html relax_disp.plot_disp_curves user function]. The data set from each frequency is now a separate set in the G0 graph.* Improvements to the [http://www.nmr-relax.com/manual/relax_disp_plot_disp_curves.html relax_disp.plot_disp_curves user function]. The back-calculated R_2eff/R_1&rho; values are now included in the plot as separate sets. In addition, the residuals have also been added to allow for a visual statistical comparison.* More improvements to the [http://www.nmr-relax.com/manual/relax_disp_plot_disp_curves.html relax_disp.plot_disp_curves user function]. The data sets now have labels, and the residuals have errors set to those of the R_2eff/R_1&rho; data.* More improvements to the [http://www.nmr-relax.com/manual/relax_disp_plot_disp_curves.html relax_disp.plot_disp_curves user function]. The graph axes maximum is now set to a reasonable value for the given data.

* Fix for the [http://www.nmr-relax.com/manual/relax_disp_sherekhan_input.html relax_disp.sherekhan_input user function]. The loop_cluster() function no longer returns spin containers.

* Added the [[M61 skew]] model to the [http://www.nmr-relax.com/manual/relax_disp_select_model.html relax_disp.select_model user function ] frontend. This is the Meiboom 1961 model for skewed populations (p_A &#x226B; p_B). This commit follows step 2 of the [http://thread.gmane.org/gmane.science.nmr.relax.devel/3907 relaxation dispersion model addition tutorial].

* Added support for the [[M61 skew]] 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 Meiboom 1961 on-resonance 2-site model for skewed populations (p_A &#x226B; p_B). This commit follows step 6 of the [http://thread.gmane.org/gmane.science.nmr.relax.devel/3907 relaxation dispersion model addition tutorial].

* Added the [[DPL94]] model to the [http://www.nmr-relax.com/manual/relax_disp_select_model.html relax_disp.select_model user function ] frontend. This is the David, Perlman and London 1994 R_1&rho; 2-site fast exchange model. This commit follows step 2 of the [http://thread.gmane.org/gmane.science.nmr.relax.devel/3907 relaxation dispersion model addition tutorial].

* Added support for the [[DPL94]] 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 David, Perlman and London 1994 R_1&rho; 2-site fast exchange model. This commit follows step 6 of the [http://thread.gmane.org/gmane.science.nmr.relax.devel/3907 relaxation dispersion model addition tutorial].

* Added the [[IT99]] model to the [http://www.nmr-relax.com/manual/relax_disp_select_model.html relax_disp.select_model user function ] frontend. This is the Ishima and Torchia 1999 2-site model for all timescales with p_A &#x226B; p_B. This commit follows step 2 of the [http://thread.gmane.org/gmane.science.nmr.relax.devel/3907 relaxation dispersion model addition tutorial].

* Fixes for the [[IT99]] model description in the [http://www.nmr-relax.com/manual/relax_disp_select_model.html relax_disp.select_model user function]. This is the Ishima and Torchia 1999 2-site model for all timescales with p_A &#x226B; p_B. This commit follows step 2 of the [http://thread.gmane.org/gmane.science.nmr.relax.devel/3907 relaxation dispersion model addition tutorial].

* Added support for the [[IT99]] 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 Ishima and Torchia 1999 2-site model for all timescales with p_A &#x226B; p_B. This commit follows step 6 of the [http://thread.gmane.org/gmane.science.nmr.relax.devel/3907 relaxation dispersion model addition tutorial].

* Added support for the [[IT99]] model to the [http://www.nmr-relax.com/manual/relax_disp_cpmgfit_input.html relax_disp.cpmgfit_input user function]. This is the Ishima and Torchia 1999 2-site model for all timescales with p_A &#x226B; p_B.* Fix for the [http://www.nmr-relax.com/manual/relax_disp_cpmgfit_input.html relax_disp.cpmgfit_input user function ] for when no directory is given. This was causing tracebacks.* Fix for the [[LM63]] model for the [http://www.nmr-relax.com/manual/relax_disp_cpmgfit_input.html relax_disp.cpmgfit_input user function]. The grid search was incorrectly set up - the parameter is Tau, not t_ex.* Fixes for the [[IT99]] model for the [http://www.nmr-relax.com/manual/relax_disp_cpmgfit_input.html relax_disp.cpmgfit_input user function].* Changed the CPMGFit grid search options for the [[IT99]] model in the [http://www.nmr-relax.com/manual/relax_disp_cpmgfit_input.html relax_disp.cpmgfit_input user function].

* Fixes for the [http://www.nmr-relax.com/manual/relax_disp_cpmgfit_input.html relax_disp.cpmgfit_input user function ] for the [[IT99]] model grid search options.

* Edits of the [http://www.nmr-relax.com/manual/relax_disp_select_model.html relax_disp.select_model user function ] docstring.* Added all of the contents of the [http://www.nmr-relax.com/manual/relax_disp_select_model.html relax_disp.select_model user function ] docstring to the manual.

* Removed the [http://www.nmr-relax.com/manual/state_save.html state.save user function ] calls from the relax scripts for Hansen's CPMG data.

* The [http://www.nmr-relax.com/manual/relax_disp_cluster.html relax_disp.cluster user function ] GUI menu entry now uses the cluster icon.* Created a very basic GUI element for the dispersion analysis for clustering. This is simply to make this feature more obvious. The button just launches the [http://www.nmr-relax.com/manual/relax_disp_cluster.html relax_disp.cluster user function].

* The relaxation dispersion auto-analysis now outputs text and Grace files for all parameters. This is in response to [https://gna.org/bugs/?20917 bug #20917] submitted by {{relax developer link|username=tlinnet|text=Troels Linnet (https://gna.org/users/tlinnet)}}.

* Added support for calculating auxiliary parameter errors for the dispersion analysis. This is via the [http://www.nmr-relax.com/manual/monte_carlo_error_analysis.html monte_carlo.error_analysis user function]. The errors for the parameter pairs k_ex-t_ex and p_A-p_B for the non-model parameter are now calculated as well.

* Fix for [ (https://gna.org/bugs/?20916 bug #2091] - Suggestion for Python script for PNG/EPS/SVG conversion of grace files]. {{relax developer link|username=tlinnet|text=Troels Linnet }} provided this patch, and was discovered during work on a Windows 7 system. This patch will provide a grace2images.py file in each folder where a call to specific_analyses/relax_disp/disp_data.py is called. It is called in plot_disp_curves(dir=None, force=None) and call the function lib.software.grace.script_grace2images(). The conversion script can be executed in Linux and Windows, if the PATH to xmgrace has been specified. It will look in a folder for grace files of ending *.agr and by default convert to PNG. One can also convert to EPS and SVG. Probably more options could be added, as PDF. The conversion depends on xmgrace compilation, and so PNG conversion is for fast inspection of graphs in folder, and EPS for further external conversion to PDF etc. The patch, the output file, and small script to test is attached. I miss to make the file executable in relax, so the script can be executed directly in Linux.

* Fix for [https://gna.org/bugs/?20917 bug #20917]. The problem is that the Grace files for each spin system are not created by the [http://www.nmr-relax.com/manual/relax_disp_plot_disp_curves.html relax_disp.plot_disp_curves user function ] as the ':' character cannot be placed in a file name in MS Windows. All of the file name from the ':' onwards is lost. The solution is to replace each of the characters '#:@' in the spin ID string with '_'.* Another update of the relax results for Flemming Hansen's truncated CPMG data. This includes the grace2images.py script creation contributed by {{relax developer link|username=tlinnet|text=Troels Linnet (https://gna.org/users/tlinnet) }} and the change of the file name of the per-spin dispersion curves.

* Fix for the setting of the execute permissions on the grace2images.py scripts. The problem was identified in the post at http://thread.gmane.org/gmane.science.nmr.relax.devel/3953/focus=4000. This is within the [http://www.nmr-relax.com/manual/relax_disp_plot_disp_curves.html relax_disp.plot_disp_curves user function ] after the grace2images.py script has been created. The commit matches the changes from trunk for the [[Modelfree4 ]] batch script.

* Updated the grace2images.py scripts created by the [http://www.nmr-relax.com/manual/relax_disp_plot_disp_curves.html relax_disp.plot_disp_curves user function]. This was discussed in [https://gna.org/bugs/?20916 bug #20916] and the change suggested in the post http://thread.gmane.org/gmane.science.nmr.relax.devel/3953/focus=4000. Improved that both small and big letters for image types can be used on the command line.

* Fix of the two-point dispersion error formula in the docs. This includes the [http://www.nmr-relax.com/manual/relax_disp_select_model.html relax_disp.select_model user function ] docstring and the relax manual.

* Added [https://gna.org/users/{{relax developer link|username=pasa |text=Paul Schanda's] }} code for the numerical solution to the Bloch-McConnell equations for 2-sites. This is specifically code which uses complex conjugate matrices. The code was submitted at http://thread.gmane.org/gmane.science.nmr.relax.devel/4132.

* Updated the lib.dispersion.ns_2site_star module with additional information from [https://gna.org/users/{{relax developer link|username=pasa |text=Paul Schanda]}}. The details come from http://thread.gmane.org/gmane.science.nmr.relax.devel/4132/focus=4135. The exchange-free R₂ value parameter names have been changed to match the convention of the other lib.dispersion modules.* Added the [[NS CPMG 2-site star|NS 2-site star]] model to the [http://www.nmr-relax.com/manual/relax_disp_select_model.html relax_disp.select_model user function ] frontend. This is the model of the numerical solution for the 2-site Bloch-McConnell equations using complex conjugate matrices. This commit follows step 2 of the [http://thread.gmane.org/gmane.science.nmr.relax.devel/3907 relaxation dispersion model addition tutorial].

* Added support for the [[NS CPMG 2-site star|NS 2-site star]] 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 model of the numerical solution for the 2-site Bloch-McConnell equations using complex conjugate matrices. This commit follows step 6 of the [http://thread.gmane.org/gmane.science.nmr.relax.devel/3907 relaxation dispersion model addition tutorial].

* Added the missing mpower() function as lib.linear_algebra.matrix_power.square_matrix_power(). This is needed by the lib.dispersion.ns_2site_star module. The function comes from the '[https://gna.org/support/download.php?file_id=18263 fitting_main_kex.py]' file attached to [https://{{gna.org/task/?link|7712#comment3 |comment=3|text=comment 3 of task #7712]}}. The mpower() function was copied and modified to suite relax's coding conventions.

* Created the lib.dispersion.ns_matrices module. This module contains a collection of functions for generating the relaxation matrices for the numerical solutions to the Bloch-McConnell equations for relaxation dispersion. The code comes from the '[https://gna.org/support/download.php?file_id=18263 fitting_main_kex.py]' file attached to https://{{gna.org/task/?url|7712#comment3|comment=3}}.

* Added the functions for creating the X-axis pi-pulse rotation matrices in lib.dispersion.ns_matrices. The code comes from the '[https://gna.org/support/download.php?file_id=18263 fitting_main_kex.py]' file attached to https://{{gna.org/task/?url|7712#comment3|comment=3}}.* Huge amounts of documentation added to the lib.dispersion.ns_2site_star module. This comes from [https://gna.org/users/{{relax developer link|username=pasa |text=Paul Schanda's] }} post at http://thread.gmane.org/gmane.science.nmr.relax.devel/4132/focus=4152

* Rewrote the [http://www.nmr-relax.com/manual/relax_disp_select_model.html relax_disp.select_model user function ] documentation. All of the detailed model information has been removed as it is now in the relax user manual. The model lists have been modified to match the analytic-numeric sectioning of the manual.* Added the [[NS CPMG 2-site star|NS 2-site star red]] model to the [http://www.nmr-relax.com/manual/relax_disp_select_model.html relax_disp.select_model user function ] frontend. This is the model of the numerical solution for the 2-site Bloch-McConnell equations using complex conjugate matrices, whereby the simplification R_2A⁰ = R_2B⁰ is assumed. This commit follows step 2 of the [http://thread.gmane.org/gmane.science.nmr.relax.devel/3907 relaxation dispersion model addition tutorial].

* Added support for the [[NS CPMG 2-site star|NS 2-site star red]] 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 model of the numerical solution for the 2-site Bloch-McConnell equations using complex conjugate matrices, whereby the simplification R_2A⁰ = R_2B⁰ is assumed. This commit follows step 6 of the [http://thread.gmane.org/gmane.science.nmr.relax.devel/3907 relaxation dispersion model addition tutorial].

* Added the [[CR72|CR72 red]] 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 analytic model with the simplification R_2A⁰ = R_2B⁰. The current [[CR72 full|CR72]] makes the same assumption, but that model will be expanded to support R_2A⁰ and R_2B⁰ later. This commit follows step 2 of the [http://thread.gmane.org/gmane.science.nmr.relax.devel/3907 relaxation dispersion model addition tutorial].

* Added support for the [[CR72|CR72 red]] 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 analytic model with the simplification R_2A⁰ = R_2B⁰. The current [[CR72 full|CR72]] makes the same assumption, but that model will be expanded to support R_2A⁰ and R_2B⁰ later. This commit follows step 6 of the [http://thread.gmane.org/gmane.science.nmr.relax.devel/3907 relaxation dispersion model addition tutorial].

* Added the [[NS CPMG 2-site 3D|NS 2-site]] model to the specific_analyses.relax_disp.variables module. This is the model of the numerical solution for the 2-site Bloch-McConnell equations. It originates as optimization function number 1 from the fitting_main_kex.py script from Mathilde Lescanne, [https://gna.org/users/{{relax developer link|username=pasa |text=Paul Schanda]}}, and Dominique Marion (see http://thread.gmane.org/gmane.science.nmr.relax.devel/4138, https://{{gna.org/task/?url|7712#comment2 |comment=2}} and https://gna.org/support/download.php?file_id=18262). This commit follows step 1 of the [http://thread.gmane.org/gmane.science.nmr.relax.devel/3907 relaxation dispersion model addition tutorial].* Added the [[NS CPMG 2-site 3D|NS 2-site]] model to the [http://www.nmr-relax.com/manual/relax_disp_select_model.html relax_disp.select_model user function ] frontend. This is the model of the numerical solution for the 2-site Bloch-McConnell equations. It originates as optimization function number 1 from the fitting_main_kex.py script from Mathilde Lescanne, [https://gna.org/users/{{relax developer link|username=pasa |text=Paul Schanda]}}, and Dominique Marion (see http://thread.gmane.org/gmane.science.nmr.relax.devel/4138, https://{{gna.org/task/?url|7712#comment2 |comment=2}} and https://gna.org/support/download.php?file_id=18262). This commit follows step 2 of the [http://thread.gmane.org/gmane.science.nmr.relax.devel/3907 relaxation dispersion model addition tutorial].* Added the [[NS CPMG 2-site 3D|NS 2-site]] R_2eff calculating function to the relax library. This is the model of the numerical solution for the 2-site Bloch-McConnell equations. It originates as optimization function number 1 from the fitting_main_kex.py script from Mathilde Lescanne, [https://gna.org/users/{{relax developer link|username=pasa |text=Paul Schanda]}}, and Dominique Marion (see http://thread.gmane.org/gmane.science.nmr.relax.devel/4138, https://{{gna.org/task/?url|7712#comment2 |comment=2}} and https://gna.org/support/download.php?file_id=18262). This commit follows step 3 of the [http://thread.gmane.org/gmane.science.nmr.relax.devel/3907 relaxation dispersion model addition tutorial].

* Created the [[NS CPMG 2-site 3D|NS 2-site]] model target function. This is the model of the numerical solution for the 2-site Bloch-McConnell equations. It originates as optimization function number 1 from the fitting_main_kex.py script from Mathilde Lescanne, [https://gna.org/users/{{relax developer link|username=pasa |text=Paul Schanda]}}, and Dominique Marion (see http://thread.gmane.org/gmane.science.nmr.relax.devel/4138, https://{{gna.org/task/?url|7712#comment2 |comment=2}} and https://gna.org/support/download.php?file_id=18262). This commit follows step 4 of the [http://thread.gmane.org/gmane.science.nmr.relax.devel/3907 relaxation dispersion model addition tutorial].

* Added support for the [[NS CPMG 2-site 3D|NS 2-site 3D]] 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 model of the numerical solution for the 2-site Bloch-McConnell equations. It originates as optimization function number 1 from the fitting_main_kex.py script from Mathilde Lescanne, [https://gna.org/users/{{relax developer link|username=pasa |text=Paul Schanda]}}, and Dominique Marion (see http://thread.gmane.org/gmane.science.nmr.relax.devel/4138, https://{{gna.org/task/?url|7712#comment2 |comment=2}} and https://gna.org/support/download.php?file_id=18262). This commit follows step 6 of the [http://thread.gmane.org/gmane.science.nmr.relax.devel/3907 relaxation dispersion model addition tutorial].

* Modified the df, fA, and fB parameters to match the relax omega conventions of &delta;&omega;, wA, and wB. This follows from [https://gna.org/users/{{relax developer link|username=pasa |text=Paul Schanda's] }} confirmation at http://thread.gmane.org/gmane.science.nmr.relax.devel/4132/focus=4159.

* Added the [[NS CPMG 2-site 3D|NS 2-site 3D red]] model to the [http://www.nmr-relax.com/manual/relax_disp_select_model.html relax_disp.select_model user function ] frontend. This is the [[NS CPMG 2-site 3D|NS 2-site 3D]] model with R_2A⁰ = R_2B⁰ = R₂⁰. This commit follows step 2 of the [http://thread.gmane.org/gmane.science.nmr.relax.devel/3907 relaxation dispersion model addition tutorial].

* Added support for the [[NS CPMG 2-site 3D|NS 2-site 3D red]] 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 [[NS CPMG 2-site 3D|NS 2-site 3D]] model with R_2A⁰ = R_2B⁰ = R₂⁰. This commit follows step 6 of the [http://thread.gmane.org/gmane.science.nmr.relax.devel/3907 relaxation dispersion model addition tutorial].

* Added the [[NS CPMG 2-site expanded|NS 2-site expanded]] model to the [http://www.nmr-relax.com/manual/relax_disp_select_model.html relax_disp.select_model user function ] frontend. This is the numerical model for the 2-site Bloch-McConnell equations expanded using Maple by Nikolai Skrynnikov. This commit follows step 2 of the [http://thread.gmane.org/gmane.science.nmr.relax.devel/3907 relaxation dispersion model addition tutorial].* Added the [[NS CPMG 2-site expanded|NS 2-site expanded]] R_2eff calculating function to the relax library. This is the numerical model for the 2-site Bloch-McConnell equations expanded using Maple by Nikolai Skrynnikov. It originates as optimization function number 5 from the fitting_main_kex.py script from Mathilde Lescanne, [https://gna.org/users/{{relax developer link|username=pasa |text=Paul Schanda]}}, and Dominique Marion (see http://thread.gmane.org/gmane.science.nmr.relax.devel/4138, https://{{gna.org/task/?url|7712#comment2 |comment=2}} and https://gna.org/support/download.php?file_id=18262). This commit follows step 3 of the [http://thread.gmane.org/gmane.science.nmr.relax.devel/3907 relaxation dispersion model addition tutorial].

* Created the [[NS CPMG 2-site expanded|NS 2-site expanded]] model target function. This is the numerical model for the 2-site Bloch-McConnell equations expanded using Maple by Nikolai Skrynnikov. It originates as optimization function number 5 from the fitting_main_kex.py script from Mathilde Lescanne, [https://gna.org/users/{{relax developer link|username=pasa |text=Paul Schanda]}}, and Dominique Marion (see http://thread.gmane.org/gmane.science.nmr.relax.devel/4138, https://{{gna.org/task/?url|7712#comment2 |comment=2}} and https://gna.org/support/download.php?file_id=18262). This commit follows step 4 of the [http://thread.gmane.org/gmane.science.nmr.relax.devel/3907 relaxation dispersion model addition tutorial].* Added support for the [[NS CPMG 2-site expanded|NS 2-site expanded]] 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 numerical model for the 2-site Bloch-McConnell equations expanded using Maple by Nikolai Skrynnikov. It originates as optimization function number 5 from the fitting_main_kex.py script from Mathilde Lescanne, {{relax developer link|username=pasa|text=Paul Schanda][https://gna.org/users/pasa }}, and Dominique Marion (see http://thread.gmane.org/gmane.science.nmr.relax.devel/4138, https://{{gna.org/task/?url|7712#comment2 |comment=2}} and https://gna.org/support/download.php?file_id=18262). This commit follows step 6 of the [http://thread.gmane.org/gmane.science.nmr.relax.devel/3907 relaxation dispersion model addition tutorial].* Fix for the [http://www.nmr-relax.com/manual/relax_disp_select_model.html relax_disp.select_model user function ] for the [[NS CPMG 2-site expanded|NS 2-site expanded]] model. There is only one R₂⁰ parameter as R_2A⁰ = R_2B⁰ in this model.* Added the [[NS CPMG 2-site expanded|NS 2-site expanded]] model to the relax user manual. This is the numerical model for the 2-site Bloch-McConnell equations expanded using Maple by Nikolai Skrynnikov. It originates as optimization function number 5 from the fitting_main_kex.py script from Mathilde Lescanne, [https://gna.org/users/{{relax developer link|username=pasa |text=Paul Schanda]}}, and Dominique Marion (see http://thread.gmane.org/gmane.science.nmr.relax.devel/4138, https://{{gna.org/task/?url|7712#comment2 |comment=2}} and https://gna.org/support/download.php?file_id=18262). This commit follows step 2 of the [http://thread.gmane.org/gmane.science.nmr.relax.devel/3907 relaxation dispersion model addition tutorial].

* The [http://www.nmr-relax.com/manual/relax_disp_plot_disp_curves.html relax_disp.plot_disp_curves user function ] backend now sets clear legend boxes with smaller text.

* Added the [[LM63 3-site]] model to the [http://www.nmr-relax.com/manual/relax_disp_select_model.html relax_disp.select_model user function ] frontend. This is the Luz and Meiboom 1963 analytic model for three exchanging sites. This commit follows step 2 of the [http://thread.gmane.org/gmane.science.nmr.relax.devel/3907 relaxation dispersion model addition tutorial].

* Added support for the [[LM63 3-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 Luz and Meiboom 1963 analytic model for three exchanging sites. This commit follows step 6 of the [http://thread.gmane.org/gmane.science.nmr.relax.devel/3907 relaxation dispersion model addition tutorial].

* Added support for optimising the [[LM63 3-site]] dispersion model with Art Palmer's CPMGFit. This is for the [http://www.nmr-relax.com/manual/relax_disp_cpmgfit_input.html relax_disp.cpmgfit_input user function]. This model in CPMGFit is called '3-site_CPMG'.

* Fixes for the [http://www.nmr-relax.com/manual/relax_disp_cpmgfit_execute.html relax_disp.cpmgfit_execute user function ] backend. This would hang if CPMGFit produced error messages. Hopefully this is now fixed.

* Added Dominique Marion to the copyright notices of all the lib/dispersion/ns_*.py files. This is in response to [https://gna.org/users/{{relax developer link|username=pasa |text=Paul Schanda's] }} message at http://thread.gmane.org/gmane.science.nmr.relax.devel/4225/focus=4226.

* Implemented the new [http://www.nmr-relax.com/manual/relax_disp_parameter_copy.html relax_disp.parameter_copy user function]. This is used to copy relaxation dispersion parameters from one data pipe to another, taking cluster averaging into account. It is used by the dispersion auto-analysis to handle clustering.

* Added the [[TP02]] 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 and Palmer 2002 R_1&rho; analytic model for 2-site exchange. This commit follows step 2 of the [http://thread.gmane.org/gmane.science.nmr.relax.devel/3907 relaxation dispersion model addition tutorial].

* Added support for the [[TP02]] 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 Trott and Palmer 2002 R_1&rho; analytic model for 2-site exchange. This commit follows step 6 of the [http://thread.gmane.org/gmane.science.nmr.relax.devel/3907 relaxation dispersion model addition tutorial].

* Added the new [[TSMFK01]] model to the specific_analyses\relax_disp\variables.py module. This is the Tollinger/Kay model for the 2-site very-slow exchange model for CPMG-type experiments, which cover the range of microsecond to second time scale. Paper by M. Tollinger, N.R. Skrynnikov, F.A.A. Mulder, J.D.F. Kay and L.E. Kay (2001). Progress sr #3071: [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-[[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 sr #3071: [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 sr #3071: [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 sr #3071: [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 sr #3071: [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 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'.

* 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_1&rho; 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 sr #3071: [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 &delta;&omega; from ppm to rad/s. Progress sr #3071: [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-[[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 sr #3071: [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 a [http://www.nmr-relax.com/manual/relax_disp_spin_lock_offset.html relax_disp.spin_lock_offset user function ] call to Relax_disp.test_r1rho_off_res_tp02. This is the Relax_disp.test_r1rho_off_res_tp02 system test and the user function does not exist yet.* Implemented the [http://www.nmr-relax.com/manual/relax_disp_spin_lock_offset.html relax_disp.spin_lock_offset user function]. This includes both the front end and the back end specific_analyses.relax_disp.disp_data.spin_lock_offset() function.

* Fixed a typo in the dispersion chapter of the user manual. This was identified by {{relax developer link|username=tlinnet|text=Troels Linnet }} at http://thread.gmane.org/gmane.science.nmr.relax.devel/4410.* Fix for the [http://www.nmr-relax.com/manual/relax_disp_spin_lock_offset.html relax_disp.spin_lock_offset user function]. The cdp.dispersion_points structure was being updated when it should not be touched - a remnant of the relax_disp.spin_lock_field backend which this code was copied from.

* Fix for the Relax_disp.test_r1rho_off_res_fixed_time_tp02 system test. The correct spectrum ID is now used for the [http://www.nmr-relax.com/manual/relax_disp_spin_lock_offset.html relax_disp.spin_lock_offset user function ] calls in the script.

* Fix for the Relax_disp.test_bug_20889_multi_col_peak_list GUI test. The [http://www.nmr-relax.com/manual/spectrum_read_intensities.html spectrum.read_intensities user function ] no longer has 'heteronuc' and 'proton' arguments.

* Attempt at fixing [https://gna.org/bugs/?21080 bug #21080]. This was reported by {{relax developer link|username=tlinnet|text=Troels Linnet}}. The problem is a standard GUI problem. The text from a wxPython GUI is a Unicode string. But relax requires standard strings. Therefore the gui.string_conv.gui_to_str() function needs to be used on the return value of the GUI element GetValue() method, but this call was forgotten.

* Added the [[NS R1rho 2-site]] model to the [http://www.nmr-relax.com/manual/relax_disp_select_model.html relax_disp.select_model user function ] frontend. This is the numerical model for the 2-site Bloch-McConnell equations for R_1&rho; data. This commit follows step 2 of the [http://thread.gmane.org/gmane.science.nmr.relax.devel/3907 relaxation dispersion model addition tutorial].* Added the [[NS R1rho 2-site]] R_1&rho; calculating function to the relax library. This is the numerical model for the 2-site Bloch-McConnell equations for R_1&rho; data. This code originates from the Skrynikov & Tollinger code (the sim_all.tar file https://gna.org/support/download.php?file_id=18404 attached to https://{{gna.org/task/?url|7712#comment5|comment=5}}). Specifically the funNumrho.m file. This commit follows step 3 of the [http://thread.gmane.org/gmane.science.nmr.relax.devel/3907 relaxation dispersion model addition tutorial].

* Created the [[NS R1rho 2-site]] model target function. This is the numerical model for the 2-site Bloch-McConnell equations for R_1&rho; data. The code originates from the funNumrho.m file from the Skrynikov & Tollinger code (the sim_all.tar file https://gna.org/support/download.php?file_id=18404 attached to https://{{gna.org/task/?url|7712#comment5|comment=5}}). This commit follows step 4 of the [http://thread.gmane.org/gmane.science.nmr.relax.devel/3907 relaxation dispersion model addition tutorial].* Added support for the [[NS R1rho 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 numerical model for the 2-site Bloch-McConnell equations for R_1&rho; data. The code originates from the funNumrho.m file from the Skrynikov & Tollinger code (the sim_all.tar file https://gna.org/support/download.php?file_id=18404 attached to https://{{gna.org/task/?url|7712#comment5|comment=5}}). This commit follows step 6 of the [http://thread.gmane.org/gmane.science.nmr.relax.devel/3907 relaxation dispersion model addition tutorial].* Added the [[NS R1rho 2-site]] model to the relax user manual. This is the numerical model for the 2-site Bloch-McConnell equations for R_1&rho; data. The code originates from the funNumrho.m file from the Skrynikov & Tollinger code (the sim_all.tar file https://gna.org/support/download.php?file_id=18404 attached to https://{{gna.org/task/?url|7712#comment5|comment=5}}). This commit follows step 2 of the [http://thread.gmane.org/gmane.science.nmr.relax.devel/3907 relaxation dispersion model addition tutorial].

* Fix for [https://gna.org/bugs/?21081 bug #21081] - the failure of a dispersion cluster analysis]. The problem was that the specific_analyses.relax_disp.disp_data.loop_cluster() generator method was not taking the spin.select flag into account. Now all deselected spins are excluded from the spin clusters and the free spins.* Better support for off-resonance R_1&rho; data in the dispersion GUI. A new row of buttons has been added to the dispersion GUI, just above the Peak list GUI element. The first button is for the [http://www.nmr-relax.com/manual/spin_isotope.html spin.isotope user function ] and replaces the old GUI element. Two new buttons for loading R₁ data and chemical shifts have also been added, as required for off-resonance R_1&rho; data.

* Fix for the [[NS R1rho 2-site]] model description in the [http://www.nmr-relax.com/manual/relax_disp_select_model.html relax_disp.select_model user function].

* Renamed ka parameter to kA, to be consistent with naming conventions. Progress sr #3071: [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-[[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 sr #3071: [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 sr #3071: [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 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 sr #3071: [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: [[Tutorial for adding relaxation dispersion models to relax]].* Added the [http://wikiwww.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relaxmanual/relax_disp_spin_lock_offset.* Added the html relax_disp.spin_lock_offset user function ] to the peak intensity wizard of the GUI. This is only for R_1&rho;-type data and allows off-resonance data to be analysed in the GUI.

* Added setup function for the system test of KTeilum_FMPoulsen_MAkke_2006 data. Progress sr #3071: [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax]].

* Truncated the dataset to only one residue L61. The truncated dataset will be expanded later. Progress sr #3071: [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-[[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 sr #3071: [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_2eff values. Progress sr #3071: [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-[[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 sr #3071: [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 sr #3071: [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 sr #3071: [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 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.

* Redesigned the [http://www.nmr-relax.com/manual/relax_disp_exp_type.html relax_disp.exp_type user function ] to be associated with spectrum IDs. This follows from http://thread.gmane.org/gmane.science.nmr.relax.devel/4530, the thread about supporting multiple data types such as SQ+MQ data simultaneously. The user function backend has been moved from specific_analyses.relax_disp.api to specific_analyses.relax_disp.disp_data. A few temporary code additions have been made to keep the user function functional with the current dispersion code.

* Removed the [http://www.nmr-relax.com/manual/relax_disp_exp_type.html relax_disp.exp_type user function ] page from the new analysis wizard.* Modified the dispersion GUI analysis to handle the [http://www.nmr-relax.com/manual/relax_disp_exp_type.html relax_disp.exp_type user function ] changes. This follows from http://thread.gmane.org/gmane.science.nmr.relax.devel/4530, the thread about supporting multiple data types such as SQ+MQ data simultaneously. The experiment type GUI element has been removed, the CPMG and R_1&rho; model lists merged into one, and much code for the experiment type removed. The peak analysis wizard will need to be heavily modified for the changes.* Added the [http://www.nmr-relax.com/manual/relax_disp_exp_type.html relax_disp.exp_type user function ] to the peak intensity loading wizard.

* Removed the temporary FIXMEs from the [http://www.nmr-relax.com/manual/relax_disp_exp_type.html relax_disp.exp_type user function ] backend. This is needed to enable the mixed experiment type code to be developed further, but means that the relax_disp branch will be broken for a while.

* A few fixes for the [http://www.nmr-relax.com/manual/relax_disp_exp_type.html relax_disp.exp_type user function ] changes. This follows from http://thread.gmane.org/gmane.science.nmr.relax.devel/4530, the thread about supporting multiple data types such as SQ+MQ data simultaneously.

* Fixes for the [http://www.nmr-relax.com/manual/relax_disp_plot_disp_curves.html relax_disp.plot_disp_curves user function ] backend for the cdp.exp_type changes.* A number of fixes for the [http://www.nmr-relax.com/manual/relax_disp_exp_type.html relax_disp.exp_type user function ] changes. This follows from http://thread.gmane.org/gmane.science.nmr.relax.devel/4530, the thread about supporting multiple data types such as SQ+MQ data simultaneously.

* Fix for setting the relaxation time in the spectrum list GUI element for the dispersion analysis. The popup menu item was calling the [http://www.nmr-relax.com/manual/relax_fit_relax_time.html relax_fit.relax_time user function ] and not relax_disp.relax_time.* Fix for the action_relax_disp_cpmg_frq() method of the spectrum list GUI element. The [http://www.nmr-relax.com/manual/relax_disp_cpmg_frq.html relax_disp.cpmg_frq user function ] was being incorrectly called. This was identified via the Relax_disp.test_hansen_trunc_data system test.

* 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.

* Moved the experiment type setting into per spectra settings. Progress sr #3071: [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax]].* Fixed typo. Progress sr #3071: [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-[[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 sr #3071: [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 values for system test: relax -s Relax_disp.test_kteilum_fmpoulsen_makke_cpmg_data_to_cr72. The test now passes. The values are compared to a relax run with 500 Monte Carlo simulations. Progress sr #3071: [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-[[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 sr #3071: [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 sr #3071: [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 sr #3071: [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 sr #3071: [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 sr #3071: [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 [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 sr #3071: [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 sr #3071: [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 expydoc formatting. Progress sr #3071: [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax]].

* Converted references of ka and kA to k_AB. Progress sr #3071: [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.

* 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_AB to parameters. Progress sr #3071: [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: [[Tutorial for adding relaxation dispersion models to relax]].* More fixes for the [http://wikiwww.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relaxmanual/relax_disp_exp_type.* More fixes for the html relax_disp.exp_type user function ] changes.

* Modified system test after inclusion of 1M GuHCl dataset. Progress sr #3071: [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-[[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 sr #3071: [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 sr #3071: [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 sr #3071: [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 sr #3071: [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 sr #3071: [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 sr #3071: [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 sr #3071: [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 reference to Tollinger et al. instead of Tollinger/Kay. Progress sr #3071: [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax]].

* 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.

* Added the write-out of '&delta;&omega;' and 'k_AB' for model [[TSMFK01]], when performing auto-analysis. Progress sr #3071: [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-[[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 sr #3071: [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 sr #3071: [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_AB from k_ex and p_A. k_AB = k_ex * (1.0 - p_A). Progress sr #3071: [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 bug, where k_ex to k_AB where not possible if the model does not contain parameter p_A. The conversion is now skipped. Progress sr #3071: [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_BA from k_ex and p_A. Progress sr #3071: [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_BA from k_ex and p_A. Progress sr #3071: [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 sr #3071: [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_ex to k_AB/k_BA for models where k_ex and p_A is present. Progress sr #3071: [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-[[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 sr #3071: [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.

* Added desc. item for model [[TSMFK01]]. Progress sr #3071: [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax]].* Added [[TSMFK01]] to model overview table. Progress sr #3071: [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-[[Tutorial for adding relaxation dispersion models to relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax]].* Added subsection with [[TSMFK01]] model. Progress sr #3071: [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-[[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 sr #3071: [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]].

* 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.* Created the Relax_disp.test_hansen_catia_input system test. This is to check the output of the [http://www.nmr-relax.com/manual/relax_disp_catia_input.html relax_disp.catia_input user function].* The [http://www.nmr-relax.com/manual/relax_disp_catia_input.html relax_disp.catia_input user function ] now creates the main CATIA input file and all R_2eff data files.* Created a script for converting Flemming Hansen's data into CATIA input files. This is for checking the [http://www.nmr-relax.com/manual/relax_disp_catia_input.html relax_disp.catia_input ] and [http://www.nmr-relax.com/manual/relax_disp_catia_execute.html relax_disp.catia_execute ] user functions.

* Improvements to the [http://www.nmr-relax.com/manual/relax_disp_catia_input.html relax_disp.catia_input user function]. On top of general improvements, the global parameter and parameter set files are now created.* More improvements for the [http://www.nmr-relax.com/manual/relax_disp_catia_input.html relax_disp.catia_input user function]. The output directory for CATIA results is now an argument for the main backend function. This directory is now also created, as required by CATIA.* Implemented the [http://www.nmr-relax.com/manual/relax_disp_catia_execute.html relax_disp.catia_execute user function]. This is modelled on the [http://www.nmr-relax.com/manual/palmer_execute.html palmer.execute user function].* The [http://www.nmr-relax.com/manual/relax_disp_catia_input.html relax_disp.catia_input user function ] now has a GUI icon associated with it.

* The main CATIA input file requires the chemical shifts and R₁ 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 sr #3071: [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 sr #3071: [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 sr #3071: [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 Remco Sprangers' truncated ClpP data to test_suite/shared_data/dispersion/Spranger_ClpP. This is the data attached to https://{{gna.org/task/?url|7712#comment6|comment=6}}, and it will be used for testing the implementation of the [[NS MMQ 2-site|MQ NS 2-site]] model, when added to relax.

* 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.

* 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_1&rho; 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 '&delta;&omega;_H' 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 [[Tutorial for adding relaxation dispersion models to relax#Adding support for the parameters]].* Improved the RelaxError from the [http://wikiwww.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Adding_support_for_the_parametersmanual/relax_disp_exp_type.* Improved the RelaxError from the html relax_disp.exp_type user function ] when an invalid experiment type is set.* Added the multi-quantum CPMG and R_1&rho; 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 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_1&rho; 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]].

* 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]].

* 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 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]].

* Added some [http://www.nmr-relax.com/manual/value_set.html value.set user function ] calls to the script for Sprangers' ClpP data.* Added some [http://www.nmr-relax.com/manual/value_set.html value.set ] calls to the Relax_disp.test_sprangers_cpmg_data_auto_analysis system test. These user function calls will be used to test a new concept of fixing parameters in the grid search. The &delta;&omega; and &delta;&omega;_H parameters are fixed to the experimental values, as described in the README file from Remco Sprangers (in test_suite/shared_data/dispersion/Sprangers_ClpP).* Changed the operation of the grid search for the relaxation dispersion analysis. If a parameter is a simple floating number type and it already has a value, then the grid search over that dimension is fixed. The grid increments are set to 1, and the upper and lower bounds set to the parameter value. This allows parameters to be pre-set, if known from experiment. They will nevertheless be optimised via the [http://www.nmr-relax.com/manual/minimise.html minimise user function].

* Some basic fixes for the Relax_disp.test_hansen_catia_input system test. The [http://www.nmr-relax.com/manual/relax_disp_catia_input.html relax_disp.catia_input user function ] is not complete, but this allows the Relax_disp system tests to pass.

* 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_2eff calculating function to the relax library. This is the Carver and Richards (1972) 2-site model expanded for MQ CPMG data by Korzhnev et al., 2004. This follows the tutorial for adding relaxation dispersion models at 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]].

* Added Skrynnikov and Tollinger to the copyright notice in lib/dispersion/ns_cpmg_2site_star.py. I can now see that the code derives from the funNumcpmg.m of the sim_all.tar file (https://gna.org/support/download.php?file_id=18404) attached to https://{{gna.org/task/?url|7712#comment5|comment=5}}. This sim_all.tar file is the original code of Nikolai and Martin.

* 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]].

* More expansion of the lib.dispersionns_cpmg_2site_expanded module docstring for reference. The link https://{{gna.org/task/?url|7712#comment8 |comment=8}} to the p3.analytical script in the Gna! tasks has been added and the contents of the sim_all.tar file funNikolai.m has been copied into the docstring as well.

* Added a new button to the button bar in the relaxation dispersion GUI analysis tab. This is a button used to launch the [http://www.nmr-relax.com/manual/value_set.html value.set user function ] to allow the user to pre-set certain parameters so that they are not used in the grid search.

* Fixes for the [http://www.nmr-relax.com/manual/calc.html calc user function ] for the dispersion analysis. This now does something logical for the non-[[R2eff]] models. The chi-squared value is now being calculated and stored. Previously this was only calculating the R_2eff/R_1&rho; values for fixed relaxation time period data for the [[R2eff]] model and failing for all others. Now the pre-existing _back_calc_r2eff() method is used to back-calculate and store the chi-squared value.* Redesigned the Relax_disp.test_hansen_cpmg_data_to_ns_cpmg_2site_star_full system test. The R_2A⁰ and R_2B⁰ rates cannot be distinguished for this data, therefore there was no unique solution. This resulted in too much variability between 32 and 64-bit systems as well as different operating systems. Instead a single [http://www.nmr-relax.com/manual/calc.html calc user function ] call is used to determine the chi-squared value for a fixed set of parameters.* Loosened the test_hansen_cpmg_data_to_ns_cpmg_2site_star_full system test for Mac OS X. Even the [http://www.nmr-relax.com/manual/calc.html calc user function ] does not help, the results are quite different between different systems.

* Fix for the display of the spin-lock &nu;₁ values in the dispersion GUI tab. This was reported by {{relax developer link|username=tlinnet|text=Troels }} at http://thread.gmane.org/gmane.science.nmr.relax.devel/4708. The GUI spectrum element at gui.components.spectrum was at fault, the add_disp_point() method was buggy.* Fix for the right click pop up menu entry "Set the spin-lock field" in the dispersion GUI tab. This is for the spectra list [http://www.nmr-relax.com/manual/relax_disp_spin_lock_field.html relax_disp.spin_lock_field user function ] call. The reference spectra are now detected and the field value set to None. This fix has been propagated to the [http://www.nmr-relax.com/manual/relax_disp_cpmg_frq.html relax_disp.cpmg_frq user function ] menu entry as well.

* 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]].

* 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]].

* Added dispersion curve plotting to the relax script for Korzhnev et al., 2005 [[:Category:MMQ CPMG data|MMQ data]].

* Created the new [http://www.nmr-relax.com/manual/relax_disp_insignificance.html relax_disp.insignificance user function]. This will be used to deselect all spins whereby the maximum difference in all its dispersion curves is below a certain cutoff.* Improvements for the [http://www.nmr-relax.com/manual/relax_disp_insignificance.html relax_disp.insignificance user function]. Text is now printed out when a spin is deselected. And all spins set to the [[R2eff]] model are skipped.* The relaxation dispersion auto-analysis now accepts the 'insignificance' argument. This is then used in the [http://www.nmr-relax.com/manual/relax_disp_insignificance.html relax_disp.insignificance user function ] prior to the optimisation of each model, so that spins with insignificant dispersion curves are not optimised. The [[R2eff]] and [[No Rex]] models are skipped for obvious reasons.

* Created the Relax_disp.test_r2eff_read and Relax_disp.test_r2eff_read_spin system tests. These check the operation of the currently non-existent [http://www.nmr-relax.com/manual/relax_disp_r2eff_read.html relax_disp.r2eff_read ] and [http://www.nmr-relax.com/manual/relax_disp_r2eff_read_spin.html relax_disp.r2eff_read_spin ] user functions.* Modified the Relax_disp.test_r2eff_read system test. A new disp_frq argument has been added for the [http://www.nmr-relax.com/manual/relax_disp_r2eff_read.html relax_disp.r2eff_read user function].

* Improved printout for the [http://www.nmr-relax.com/manual/relax_disp_cpmg_frq.html relax_disp.cpmg_frq user function].* Improved printout for the [http://www.nmr-relax.com/manual/relax_disp_spin_lock_field.html relax_disp.spin_lock_field user function].* Implemented the [http://www.nmr-relax.com/manual/relax_disp_r2eff_read.html relax_disp.r2eff_read user function]. Bot the frontend and backend have been implemented and are functional.

* The [http://www.nmr-relax.com/manual/relax_disp_r2eff_read.html relax_disp.r2eff_read user function ] now prints out all the data which has been read. This feedback is useful for the user to know what has or has not been read into relax.

* The [http://www.nmr-relax.com/manual/relax_disp_insignificance.html relax_disp.insignificance user function ] can now handle selected spins with no R_2eff/R_1&rho; data.

* Implemented the [http://www.nmr-relax.com/manual/relax_disp_r2eff_read_spin.html relax_disp.r2eff_read_spin user function]. This allows R_2eff/R_1&rho; files for each spin to be read.

* Added some polish to the [http://www.nmr-relax.com/manual/relax_disp_exp_type.html relax_disp.exp_type user function ] frontend.

* Redesigned the [http://www.nmr-relax.com/manual/relax_disp_r2eff_read.html relax_disp.r2eff_read ] and [http://www.nmr-relax.com/manual/relax_disp_r2eff_read_spin.html relax_disp.r2eff_read_spin ] user functions. These now no longer set the metadata (spectrometer frequency and experiment type) themselves. Instead an experiment ID string must be supplied. The [http://www.nmr-relax.com/manual/spectrometer_frequency.html spectrometer.frequency ] and [http://www.nmr-relax.com/manual/relax_disp_exp_type.html relax_disp.exp_type ] user functions will therefore need to be called before these R_2eff functions.* Fixes for the Relax_disp.test_hansen_cpmg_data_auto_analysis_r2eff system test. This is for the changes in the [http://www.nmr-relax.com/manual/relax_disp_r2eff_read.html relax_disp.r2eff_read user function].

* Better [[:Category:MMQ CPMG data |MMQ data]] support for the dispersion specific loop_cluster() function. For the models using proton-heteronuclear multi-multiple quantum data, proton spin containers are now skipped as all the data will be analysed from the perspective of the heteronucleus.

* 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_1&rho; 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_1&rho; 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_1&rho; 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_1&rho; 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_2eff calculating function to the relax library. This is the Miloushev and Palmer 2005 R_1&rho; 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_1&rho; 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]].

* Added the [[MP05]] model to the GUI model list. This is the Miloushev and Palmer 2005 R_1&rho; 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_1&rho; 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_1&rho; 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_1&rho; 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]].

* Created the Relax_disp.test_tp02_data_to_tap03 system test. This is the Trott et al, 2003 R_1&rho; 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_1&rho; 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_1&rho; 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 relax_dispr[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_1&rho; 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_1&rho; 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_2eff calculating function to the relax library. This is the Trott, Abergel and Palmer 2003 R_1&rho; 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_1&rho; 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]].

* Added the [[TAP03]] model to the GUI model list. This is the Trott, Abergel and Palmer 2003 R_1&rho; 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_1&rho; 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_1&rho; 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 support for ¹H SQ CPMG data for the [[:Category:MMQ CPMG data|MMQ-type ]] dispersion models. The key is to skip the protons in the spin cluster loops and to instead find the proton spin containers attached to the heteronuclei of the spins of the cluster. The EXP_TYPE_PROTON_SQ_CPMG and EXP_TYPE_PROTON_MQ_CPMG experiment type variables have been created to aid this. The MODEL_LIST_MMQ list variable has also been created to more consistently identify the [[:Category:MMQ CPMG data|MMQ-type ]] dispersion models. The has_disp_data() function has been created to simplify the finding of dispersion data for a given cluster, experiment type, spectrometer frequency and dispersion point. The has_proton_sq_cpmg() and has_proton_mq_cpmg() are used to determine if there is proton dispersion data for the given heteronucleus. The loop_exp() function has been modified to yield the proton SQ and MQ data if present. Similarly the num_exp_types() and return_index_from_exp_type() functions exhibit different behaviour if this data is present. The return_r2eff_arrays() function now assembles all of the proton data on top of the heteronuclear data by fetching the protons attached to the heteronuclei and aliasing the correct spin for the given experiment type.

* Implemented the [[MMQ 2-site]] CPMG model equations from the [Korzhnev et al., 2005 reference. The paper reference is "Dmitry M. Korzhnev, Philipp Neudecker, Anthony Mittermaier, Vladislav Yu. Orekhov, and Lewis E. Kay (2005). Multiple-site exchange in proteins studied with a suite of six NMR relaxation dispersion experiments: An application to the folding of a Fyn SH3 domain mutant. J. Am. Chem. Soc., 127, 15602-15611. (doi: http://dx.doi.org/10.1021/ja054550e)"2005a]. The original code from Mathilde Lescanne and Dominique Marion has only slightly been modified for this change as the MQ data treatment in the Korzhnev et al., 2004 reference is the same as in the 2005 reference, but using a different notation. This has been renamed to r2eff_mmq_2site_mq(). The new r2eff_mmq_2site_sq_dq_zq() function has been added to the lib.dispersion.mmq_2site module to allows the SQ, DQ, and ZQ R_2eff data to be calculated. This function follows the notation of the 2005 paper. The populate_matrix() function has been modified to only accept one combined chemical shift difference value. It can now also accept different values for R_2A⁰ and R_2B⁰, though the mmq_2site module defaults to R_2A⁰=R_2B⁰.

* Converted the spin specific 'r2', 'r2a', and 'r2b' dispersion parameters from lists to dictionaries. The new parameter keys are based on the experiment type and the spectrometer frequency. These keys are supported by the generate_r20_key() and decompose_r20_key() pair of functions in the specific_analyses.relax_disp.disp_data module. This enables support for different R₂⁰ parameters for each experiment type - a key piece of infrastructure for the [[:Category:MMQ CPMG data|MMQ]] models. The [http://www.nmr-relax.com/manual/relax_disp_select_model.html relax_disp.select_model user function ] backend was modified so the parameter list only contains one instance for each of the 'r2', 'r2a', or 'r2b' strings. The specific_analyses.relax_disp.parameters.loop_parameters() function was modified so that the R₂⁰key rather than frequency index is returned for the R₂⁰ parameters. Many other code changes were required.* The R₂⁰ values are now correctly handled in the dispersion target function for [[:Category:MMQ CPMG data|MMQ-type data]].

* Change of the base relaxation dispersion experiment types. The base CPMG-type experiment has been changed from "CPMG" to "SQ CPMG". This is for better [[:Category:MMQ CPMG data|combined proton-heteronuclear SQ, ZQ, DQ, and MQ (MMQ) data ]] support. The [http://www.nmr-relax.com/manual/relax_disp_exp_type.html relax_disp.exp_type user function ] now also as the proton SQ and MQ CPMG-types available to select from rather than the previous behaviour of relax automatically determining the type from the spin type. All of the CPMG experiment type variables in specific_analyses.relax_disp.variables have been renamed for better ordering. Many changes were therefore required.

* Different relaxation time periods for each experiment is now taken into account in the dispersion code. Previously only the first relaxation time period was being used. This was fine for single data type models, but was preventing the [[:Category:MMQ CPMG data|MMQ-type ]] models from working. Now the return_r2eff_data() function of the specific_analyses.relax_disp.disp_data module assembles and returns the relax_times data structure which has two dimensions - the experiment type and the magnetic field strength.

* The dispersion specific overfit_deselect() method now handles the [[:Category:MMQ CPMG data|MMQ-type ]] models better.

* Many more fixes for the [[:Category:MMQ CPMG data|MMQ-type ]] dispersion models for the proton spin data.

* Bug fix for the [http://www.nmr-relax.com/manual/relax_disp_cpmgfit_input.html relax_disp.cpmgfit_input user function]. The &nu;_CPMG values need to be doubled and then divided by 1e³ to obtain the 1/&tau;_CPMG values in ms.* Fix for the [http://www.nmr-relax.com/manual/relax_disp_sherekhan_input.html relax_disp.sherekhan_input user function ] for the recent changes.

* Modified the [http://www.nmr-relax.com/manual/relax_disp_select_model.html relax_disp.select_model user function ] [[CR72]] model descriptions. Instead of saying all time scales, the [[CR72]], [[CR72 full]], and [[MQ CR72]] model descriptions instead now say most time scales.

* Fix for the [http://www.nmr-relax.com/manual/relax_disp_plot_disp_curves.html relax_disp.plot_disp_curves user function ] in the GUI. The directory argument was incorrectly set to the 'dir' type rather than 'dir sel' type so it was not shown in the GUI.* Created the [http://www.nmr-relax.com/manual/relax_disp_write_disp_curves.html relax_disp.write_disp_curves user function]. This is based on feedback from Nikolai Skrynnikov. The user function will generate one file per spin system and dump all of the R_2eff values (measured, back calculated, and errors) into the file.* The [http://www.nmr-relax.com/manual/relax_disp_write_disp_curves.html relax_disp.write_disp_curves user function ] is now called from the dispersion auto-analysis.

* Fix for the [http://www.nmr-relax.com/manual/relax_disp_write_disp_data.html relax_disp.write_disp_data user function]. The spectrometer frequency in the output files is now in MHz.* A small output formatting change for the [http://www.nmr-relax.com/manual/relax_disp_write_disp_curves.html relax_disp.write_disp_curves user function].* The [http://www.nmr-relax.com/manual/relax_disp_write_disp_curves.html relax_disp.write_disp_curves user function ] is now more robust for when data is missing.

* Fixes for the Relax_disp.test_hansen_cpmgfit_input system test. These are needed as the [http://www.nmr-relax.com/manual/relax_disp_cpmgfit_input.html relax_disp.cpmgfit_input user function ] has been fixed resulting in different files being produced.

* Better support for the [[:Category:MMQ CPMG data|MMQ-type data ]] dispersion models for the end of the optimisation. The back calculated R_2eff values are now handled correctly for the attached proton in the spin system.

* Improvement for the file names in the [http://www.nmr-relax.com/manual/relax_disp_plot_disp_curves.html relax_disp.plot_disp_curves user function]. The '_' character is now used between the experiment name and the rest of the file name.

* The relaxation dispersion [http://www.nmr-relax.com/manual/calc.html calculate user function ] now stores the back calculated R_2eff values. A number of changes were required for this. The code from the end of the Disp_result_command.run() method was converted to the function specific_analyses.relax_disp.disp_data.pack_back_calc_r2eff(). This allows the back calculation R_2eff unpacking code to be shared. The new has_proton_mmq_cpmg() function has also been created to simplify the code.* Bug fix for the dispersion [http://www.nmr-relax.com/manual/calc.html calculate user function].

* Large improvements to the [http://www.nmr-relax.com/manual/relax_disp_plot_disp_curves.html relax_disp.plot_disp_curves user function ] including :Category:MMQ CPMG data|MMQ ]] model support. This user function now handles multiple dispersion data sets better by placing each into a new graph. All graphs have also been improved by matching the colours of the sets for each field strength and using different symbols and line styles to emphasize the data.* Fixes for the [http://www.nmr-relax.com/manual/relax_disp_plot_exp_curves.html relax_disp.plot_exp_curves user function ] for the lib.software.grace changes.

* Converted the [[MQ CR72]] dispersion model to handle [[:Category:MMQ CPMG data|MMQ data]]. This model can now handle proton-heteronuclear SQ, ZQ, DQ, and MQ CPMG-type data. Some debugging might still be required.

* The [http://www.nmr-relax.com/manual/relax_disp_plot_disp_curves.html relax_disp.plot_disp_curves user function ] can now handle values of NaN. These are simply replaced by 0.0 to allow Grace to open the file.

* Created a relax script to compare the [[MQ CR72]] dispersion model results to cpmg_fit. The cpmg_fit solution is used as the input parameters for relax, and then a [http://www.nmr-relax.com/manual/calc.html calc user function ] call is used to back calculate the R_2eff values. These values are then plotted to show the perfect match.

* Fix for the legends in the Grace graphs produced by the [http://www.nmr-relax.com/manual/relax_disp_plot_disp_curves.html relax_disp.plot_disp_curves user function].* The grid search for the [[:Category:MMQ CPMG data|MMQ-type ]] models now looks for negative chemical shift differences.

* The [http://www.nmr-relax.com/manual/relax_disp_plot_disp_curves.html relax_disp.plot_disp_curves user function ] now produces interpolated dispersion curves. For this the new 'num_points' and 'extend' arguments have been added to the user function to give the user better control of this plotting. The interpolated curve is disabled from the numeric CPMG models as these do not support interpolation, and the [[R2eff]] model as interpolation is not needed. To support this, the specific_analyses.relax_disp.optimisation.back_calc_r2eff() function has been extended to support the CPMG frequencies or spin-lock field strengths been supplied instead of retrieved. This allows a set of custom dispersion points to be used in the back calculation. The dispersion target function setup was modified to prevent the recalculation of &tau;_CPMG values when asked, as interpolation is not compatible with this.* The [http://www.nmr-relax.com/manual/relax_disp_plot_disp_curves.html relax_disp.plot_disp_curves user function ] now places the X-axis at zero. This is for better visualisation of the residuals.* Interpolated curves are now produced for the numeric CPMG-type models. This if for the [http://www.nmr-relax.com/manual/relax_disp_plot_disp_curves.html relax_disp.plot_disp_curves user function]. The resolution of these are limited to the frequency of a single CPMG block in the relaxation time period. Therefore the plots are produced slightly differently. To enable this functionality, the new count_exp() and return_relax_times() functions have been added to the specific_analyses.relax_disp.disp_data module.* Improved the text for the [http://www.nmr-relax.com/manual/relax_disp_plot_disp_curves.html relax_disp.plot_disp_curves user function].

* Merged the [[MQ CR72]] dispersion model into the [[:Category:MMQ CPMG data|MMQ data type ]] sections in the tables of the manual.

* Added text about the [http://www.nmr-relax.com/manual/relax_disp_insignificance.html relax_disp.insignificance user function ] to the dispersion chapter of the manual.

* Attempts at fixing and improving the Relax_disp.test_hansen_trunc_data GUI test. These changes have uncovered a spin ID updating problem in the relax data store after calling the [http://www.nmr-relax.com/manual/residue_delete.html residue.delete user function].

* Limited the optimisation time in the N_state_model.test_populations system test. This test can take a huge amount of time on Mac OS X and MS Windows (~6 seconds on Linux, ~360 seconds on Mac OS X, and ~120 seconds on MS Windows, all on similar hardware). Now the [http://www.nmr-relax.com/manual/minimise.html minimise user function ] max_iter argument is set to 2000 to speed the test up.* Increased the speed of the N_state_model.test_populations system test again. The maximum number of iterations for the [http://www.nmr-relax.com/manual/minimise.html minimise user function ] is now set to 500.

=== Bugfixes ===

== Links == <section begin=links/>For reference, the following links are also part of the announcement for this release:* [http://wiki.nmr-relax.com/Relax_3.1.0 Official release notes]* {{gna link|url=gna.org/forum/forum.php?forum_id=2421|text=Gna! news item}}* [http://article.gmane.org/gmane.science.nmr.relax.announce/46 Gmane]* [https://mail.gna.org/public/relax-announce/2013-11/msg00001.html Local archives]* [http://marc.info/?l=relax-announce&m=138567559410394&w=2 MARC]<section end=links/> == Announcements ==

== References ==

<section start=references/>* [*Carver and Richards 1972] Carver, J. P. and Richards, R. E. (1972). General 2-site solution for chemical exchange produced dependence of T2 upon Carr-Purcell pulse separation. ''J. Magn. Reson.'', '''6'''(1), 89-105. (DOI [http{{#lst://dx.doi.org/10.1016/0022-2364(72)90090-X 10.1016/0022-2364(72)90090-X]).Citations|CarverRichards72}}* [*d'Auvergne and Gooley 2006] {{#lst:Citations|dAuvergneGooley06}}* [*d'Auvergne, E. J. and Gooley, P. R. (2006). Model-free model elimination2007] {{#lst: A new step in the model-free dynamic analysis of NMR relaxation data. ''J. Biomol. NMR'Citations|dAuvergneGooley07}}* [*d'Auvergne and Gooley, '''35'''(2), 117-135. (DOI [http2008b] {{#lst://dx.doi.org/10.1007/s10858-006-9007-z 10.1007/s10858-006-9007-z]).Citations|dAuvergneGooley08b}}* [*Davis et al., 1994] Davis, D. G., Perlman, M. E., and London, R. E. (1994). Direct measurements of the dissociation-rate constant for inhibitor-enzyme complexes via the T1rho and T2 (CPMG) methods. ''J. Magn. Reson.'', '''104'''(3), 266-275. (DOI [http{{#lst://dx.doi.org/10.1006/jmrb.1994.1084 10.1006/jmrb.1994.1084]).Citations|Davis94}}* [*Ishima and Torchia 1999] Ishima, R{{#lst:Citations|IshimaTorchia99}}* [*Korzhnev et al. and Torchia, D. A. (2005). Error estimation and global fitting in transverse-relaxation dispersion experiments to determine chemical-exchange parameters. ''J. Biomol. NMR'', '''32'''(1), 41-54. (DOI [http2005a] {{#lst://dx.doi.org/10.1007/s10858-005-3593-z 10.1007/s10858-005-3593-z]).Citations|Korzhnev05a}}* [*Luz and Meiboom 1963] Luz, Z. and Meiboom, S. (1963). Nuclear magnetic resonance study of protolysis of trimethylammonium ion in aqueous solution - order of reaction with respect to solvent. ''J. Chem. Phys.'', '''39'''(2), 366-370. (DOI [http{{#lst://dx.doi.org/10.1063/1.1734254 10.1063/1.1734254]).Citations|LuzMeiboom63}}* [*Meiboom 1961] Meiboom, S. (1961). Nuclear magnetic resonance study of proton transfer in water. ''J. Chem. Phys.'', '''34'''(2), 375-388. (DOI [http{{#lst://dx.doi.org/10.1063/1.1700960 10.1063/1.1700960]).Citations|Meiboom61}}* [*Miloushev and Palmer 2005] Miloushev, V. Z. and Palmer, 3rd, A. G. (2005). R(1rho) relaxation for two-site chemical exchange: general approximations and some exact solutions. ''J. Magn. Reson.'', '''177'''(2), 221-227. (DOI [http{{#lst://dx.doi.org/10.1016/j.jmr.2005.07.023 10.1016/j.jmr.2005.07.023]).Citations|MiloushevPalmer05}}* [*Morin et al., 2014] Morin, S., Linnet, T. E., Lescanne, M., Schanda, P., Thompson, G. S., Tollinger, M., Teilum, K., Gagne, S., Marion, D., Griesinger, C., Blackledge, M., and d'Auvergne, E. J. (2014). relax{{#lst: the analysis of biomolecular kinetics and thermodynamics using NMR relaxation dispersion data. ''Bioinformatics'', '''30'''(15), 2219-2220. (DOI [http://dx.doi.org/10.1093/bioinformatics/btu166 10.1093/bioinformatics/btu166]).Citations|Morin14}}* [*Tollinger et al., 2001] Tollinger, M., Skrynnikov, N. R., Mulder, F. A. A., Forman-Kay, J. D., and Kay, L. E. (2001). Slow dynamics in folded and unfolded states of an sh3 domain. ''J. Am. Chem. Soc.'', '''123'''(46), 11341-11352. (DOI [http{{#lst://dx.doi.org/10.1021/ja011300z 10.1021/ja011300z]).Citations|Tollinger01}}* [*Trott and Palmer 2002] Trott, O. and Palmer, 3rd, A. G. (2002). R1rho relaxation outside of the fast-exchange limit. ''J. Magn. Reson.'', '''154'''(1), 157-160. (DOI [http{{#lst://dx.doi.org/10.1006/jmre.2001.2466 10.1006/jmre.2001.2466]).Citations|TrottPalmer02}}* [*Trott et al., 2003] Trott, O., Abergel, D., and Palmer, A. (2003). An average-magnetization analysis of R-1 rho relaxation outside of the fast exchange. ''Mol. Phys.'', '''101'''(6), 753-763. (DOI [http{{#lst://dx.doi.org/10.1080/0026897021000054826 10.1080/0026897021000054826]).<section end=references/>Citations|Trott03}}

== See also ==

[[Category:Relaxation_dispersionMMQ CPMG data]][[Category:Relaxation dispersion analysis]]