Hi, It is simply because the original equations use tex rather than kex. Therefore it is faster for the optimisation if the conversion happens once at the end rather than once for each target function call. The tex to kex conversion, and reverse, should happen at the end of the optimisation function in the specific_analyses.relax_disp.api module. This happens in the minimise() method when specific_analyses.relax_disp.parameters.param_conversion() is called (the grid search also uses this minimise() function, as you might be able to see from the code). I think we can expand this function to do more parameter conversions, for example if you have pA and kex, then k_AB can be calculated. And the reverse as well: pB+kex -> k_BA. There are a number of other conversion we could add as well, and we could maybe even consider the alpha factor for indicating the exchange regime.
On the previous note, you could create a relax script to perform a full dispersion analysis on your new data in test_suite/shared_data/dispersion/KTeilum_FMPoulsen_MAkke_2006? For example using sample_scripts/relax_disp/cpmg_analysis.py or test_suite/shared_data/dispersion/Hansen/relax_results/relax_disp.py. This is one single script to do everything (on the truncated data). For this, I would like you to make a request of the file to be copied, as git cannot be used to preserve copying history in an svn repository. When you are a full developer, you must do this yourself using an svn copy of the relax repository code. Once the script is run, the relax results for all models can be added to the repository as you can see in test_suite/shared_data/dispersion/Hansen/relax_results/. You can also have a full analysis script for the full data, but these results should not be added to the repository as it will be too big. Cheers, Edward On 6 September 2013 11:44, Troels Emtekær Linnet <[email protected]> wrote: > Cool. > > Now an un-related issue. > > I see that the IT99 model has a 'tex' parameter. > > cdp.mol[0].res[56].spin[0].model > 'IT99' > cdp.mol[0].res[56].spin[0].params > ['r2', 'phi_ex', 'padw2', 'tex'] > > But in the lists, it say kex. > > Is there a reason for this? > > Best > Troels > > > > Troels Emtekær Linnet > > > 2013/9/6 Edward d'Auvergne <[email protected]>: >> All applied - everything looked great! Note that you don't need to >> set up system tests for all CPMG models with this new data as this >> does not test anything new in relax. You only need to add the >> Tollinger/Kay model now. >> >> Cheers, >> >> Edward >> >> On 6 September 2013 11:32, Troels E. Linnet >> <[email protected]> wrote: >>> Follow-up Comment #40, sr #3071 (project relax): >>> >>> New patches which fixes the current test suite. >>> >>> (file #18891) >>> _______________________________________________________ >>> >>> Additional Item Attachment: >>> >>> File name: fix.patch.tar.gz Size:16 KB >>> >>> >>> _______________________________________________________ >>> >>> Reply to this item at: >>> >>> <http://gna.org/support/?3071> >>> >>> _______________________________________________ >>> Message sent via/by Gna! >>> http://gna.org/ >>> >>> >>> _______________________________________________ >>> relax (http://www.nmr-relax.com) >>> >>> This is the relax-devel mailing list >>> [email protected] >>> >>> To unsubscribe from this list, get a password >>> reminder, or change your subscription options, >>> visit the list information page at >>> https://mail.gna.org/listinfo/relax-devel _______________________________________________ relax (http://www.nmr-relax.com) This is the relax-devel mailing list [email protected] To unsubscribe from this list, get a password reminder, or change your subscription options, visit the list information page at https://mail.gna.org/listinfo/relax-devel
