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Tutorial for adding relaxation dispersion models to relax

1,459 bytes added, 14:59, 3 September 2013
=== Measured data ===
An alternative is to use real measured relaxation dispersion data. This data should be added as peak lists containing peak intensities to test_suite/shared_data/dispersion/. As the real solution cannot be known a priori, the results from relax must be compared to results obtained from another software program (possibly directly from a publication). The steps required for using such data are: * Create a new directory name for the test data. * Add the original full peak lists to the directory. * Make truncated versions of these files (ending in _trunc.*) and add these as well. These will be used for the system test instead of the full data to allow the test to finish in a reasonable amount of time. * Add a script which performs the full analysis in relax for the model. Also a script which performs the analysis using only the R2eff model. See the test_suite/shared_data/dispersion/Hansen/*.py scripts for reference - these scripts should be copied to your data directory and modified. Once the scripts are functional, they can be copied and modified for the truncated data. * Copy the full analysis script to test_suite/system_tests/scripts/relax_disp/ with an appropriate name. This can then be used in a new system test. Better still, the final save file from the r2eff_calc.py script for the truncated data can be used to start the script. This is again to save a lot of computation time in the test. See the test_tp02_data_to_ns_r1rho_2site() system test in the test_suite/system_tests/relax_disp.py file for a template. If you are not a relax developer, a [https://gna.org/projects/relax support request] can be [https://gna.org/support/?func=additem&group=relax submitted]. You can attach files and add comments to that request for a relax developer to make the changes for you.
=== Reference commits ===
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