Open main menu

Changes

Tutorial for adding relaxation dispersion models to relax

758 bytes added, 14:51, 3 September 2013
This step is normally performed as step number 1. This is the most important part that makes sure that the code not only works now, but will continue working for the entire lifetime of the relax project.
The idea is that real or synthetic data (here , for example as Sparky peak lists) , is obtained or created for the model and added to the test suite directory test_suite/shared_data/dispersion/. This is then used in a system test to check that the code in relax can reproduce the data.  === Synthetic data === It is very important that the code added to the relax library is not used to create the synthetic data! This type of data is useful for checking that the known solution can be found by relax. The only issue is that the same mistake can be made in both relax and the script used to generated the synthetic data, in which case the buggy relax code will never be detected. To mitigate against this, testing against other software is recommended. === 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).
=== Reference commits ===
Trusted, Bureaucrats
4,223

edits