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Changes
More formatting of symbols/parameters.
* Changed the default R<sub>2</sub><sup>0</sup> relaxation rate from 15 to 10 rad.s<sup>-1</sup>. This is probably closer to the average rate expected for molecules studied by NMR.
* The R<sub>2eff</sub> dispersion parameter now also defaults to 10 rad.s<sup>-1</sup>.
* Expanded the dispersion specific API set_param_values() method for the 'r2eff' R<sub>2eff</sub> and 'i0' I<sub>0</sub> parameters. This now sets these parameter values correctly if the value sent into the method is not composed of dictionaries.
* Large speed up of the relaxation dispersion system tests by about 20%. This was achieved by turning the grid search off in the following system tests: Some of the optimisation values are slightly different, or completely different for the one example of the [[CR72]] model fitted to no exchange, and these have been updated in the tests.
* Changed the bounds for the R<sub>2</sub><sup>0</sup> parameters in the default grid search. The range of 1 to 40 rad.s<sup>-1</sup> was previous used. This has been narrowed to 5 to 20.
* Speedup - moved the repetitive calculations of p<sub>B</sub>, k<sub>BA</sub> and k<sub>AB</sub> out of the library function. [https://gna.org/support/?3154 Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales]. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Debugging.
* Speedup - moved the calculation of δ<sub>R<sub>2</sub></sub> and alpha_m out of library function. [https://gna.org/support/?3154 Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales]. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Debugging.
* Pretty-up code. Re-ordered logic of r20 R<sub>2</sub><sup>0</sup> parameters, and exchange parameters in function call. [https://gna.org/support/?3154 Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales]. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Debugging.
* Moved Carver and Richards (1972) ζ and Ψ notation outside library function. [https://gna.org/support/?3154 Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales]. Not sure, if this speeds the calculation up. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Debugging.
* Speedup - made variable for the repetitive calculations of ζ<sup>2</sup>, and Ψ<sup>2</sup>. [https://gna.org/support/?3154 Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales]. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Debugging.
* Speedup - repetitive calculations of sqrt_zeta2_Psi2 = sqrt(zeta2 + Psi2). [https://gna.org/support/?3154 Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales]. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Debugging.
* Speedup - converted expressions of complex(x, y) to (x + y*1j). [https://gna.org/support/?3154 Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales]. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Debugging.
* Split the func_B14 into full, with a calc function. This is to prepare for the splitting up of [[B14]], into a full: R2aR<sub>2A</sub><sup>0</sup> !=R2bR<sub>2B</sub><sup>0</sup>, and "normal" which is r2aR<sub>2A</sub><sup>0</sup> =r2bR<sub>2B</sub><sup>0</sup>. [https://gna.org/support/?3154 Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales]. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Debugging.
* Documentation fix for [[CR72]] calc function.
* Renamed system test Relax_disp.test_baldwin_synthetic to Relax_disp.test_baldwin_synthetic_full. And changed model from [[B14 full|B14]] to [[B14 full]]. This is to help find where modifications now have to be changed. [https://gna.org/support/?3154 Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales]. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Debugging.
* Added model [[B14]] description in the manual. [https://gna.org/support/?3154 Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales]. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#The_relax_manual.
* Updated the references in the b14.py library file, to point to the wiki, and the future API and html documentation. The link to API and html documentation is to be updated for the future compilation of these. [https://gna.org/support/?3154 Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales]. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#The_relax_manual.
* Reinserted the library function of b14.py the calculation of: δ<sub>R<sub>2</sub></sub> = r20a R<sub>2A</sub><sup>0</sup> - r20bR<sub>2B</sub><sup>0</sup>; alpha_m = δ<sub>R<sub>2</sub></sub> + k<sub>AB</sub> - k<sub>BA</sub>; ζ = 2 * Δω * alpha_m; and Ψ = alpha_m<sup>2</sup> + 4 * k<sub>BA</sub> * k<sub>AB</sub> - Δω<sup>2</sup>. And put the g_fact = 1/sqrt(2), inside the library function. It made no sense to put these calculations outside the library, since there would be no skipping of a loop. It actually makes much better sense to keep these calculation in the library function, to preserve the possibility to import this module in other software. [https://gna.org/support/?3154 Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales]. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Debugging.
* Removed the pre-calculation of "zeta2 = zeta**2" "Psi2 = Psi**2" since it did not speed-up things. This power 2 of ζ and Ψ is only done once. [https://gna.org/support/?3154 Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales]. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Debugging.
* Used LaTeX subequations instead, and using R<sub>2eff</sub> parameter is defined in the relax.tex. Using the defined \Rtwoeff, \RtwozeroA, \RtwozeroB, \kAB, \kBA, \kex. [https://gna.org/support/?3154 Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales]. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#The_relax_manual.
* Fix for model [[B14 full]] making ugly graphs. The power of ncyc has to be an integer. [https://gna.org/bugs/?22018 Bug #22018: Model B14 creates ugly graphs ! Sig saw all over the place].
* Fixes for the HTML version of the relax manual. The renewal of the \theequation command in the model-free and relaxation dispersion chapters was causing all equation numbers in latex2html to be broken. By placing these in a latexonly environment, the problem is avoided in the HTML version at www.nmr-relax.com/manual/.
* Changed script for synthetic CPMG data. This is to test the fitting of [[CR72]] and [[B14]], when creating R<sub>2eff</sub> data with numerical model: MODEL_NS_CPMG_2SITE_EXPANDED. This script is ideal for testing cases. One can readily define experiments settings: sfrq_X, time_T2_X, ncycs_X for simulating one or more spectrometer experiments. Spins can readily be set up, to have different dynamics, like: r2R<sub>2</sub>, r2aR<sub>2A</sub><sup>0</sup>, r2bR<sub>2B</sub><sup>0</sup>, k<sub>ex</sub>, p<sub>A</sub> and Δω. The script can test clustering, and can convert to Sherekhan and make a hyper-dimensinal dx map to test Chi2 χ<sup>2</sup> hypersurface on parameter settings. It is also ideal for strees-testing relax, to see if its minimisation algorithm performs well. [https://gna.org/support/?3154 Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales]. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Debugging.
* Small improvement for generic CPMG data script file. [https://gna.org/support/?3154 Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales]. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Debugging.
* Added functionality of the visualising the spin dynamics point which generated the data. This is to the script, which can visualize the synthetic CPMG data. [https://gna.org/support/?3154 Sr #3154, implementation of Baldwin (2014) B14 model - 2-site exact solution model for all time scales]. This follows the tutorial for adding relaxation dispersion models at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Debugging.
* Added another sentence telling the user that multiple field relaxation data is essential. This is for the model-free dauvergne_protocol auto-analysis section of the relax manual and relates to [https://gna.org/bugs/?21799 bug #21799].
* Another sentence about multiple field relaxation data added to the manual. This is for the model-free dauvergne_protocol GUI section of the relax manual and relates to [https://gna.org/bugs/?21799 bug #21799].
* Documentation fix for [[IT99]]. Changed k<sub>ex</sub> to text<sub>ex</sub>. Still needs to be changed at homepage: http://www.nmr-relax.com/analyses/relaxation_dispersion.html#IT99. [https://gna.org/bugs/?22019 Bug #22019: the IT99 model is listed with parameter k<sub>ex</sub> instead of text<sub>ex</sub>].* Documentation fix for [[IT99]]. Changed k<sub>ex</sub> to tex t<sub>ex</sub> in user function. [https://gna.org/bugs/?22019 Bug #22019: the IT99 model is listed with parameter k<sub>ex</sub> instead of text<sub>ex</sub>].
* Small extra explanation in auto analysis. [https://gna.org/bugs/?21799 Bug #21799: Insufficient recommendations/warning message for the execution of dauvergne protocol with 1 field is incomplete].
* Big bug fix for the relax installation path determination. This is to fix [http://gna.org/bugs/?22037 bug #22037, the failure to load graphics in the GUI due to the relax installation path not being set up correctly]. The problem is that the status module was looking for the compat.py file to determine where the base directory is, but this file has been moved into the lib/ package. Now the dep_check.py file is being searched for.