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Relax 3.2.1

12 bytes added, 14:47, 9 September 2014
Internal links to the dispersion models.
* Modified cpmg_synthetic script to first create all time structures before doing back-calculation. [https://gna.org/bugs/?22017 Bug #22017: LinAlgError, for all numerical CPMG models]. The numerical models need all time points which are defined in setup to be present when calculating.
* Renamed system test to test_cpmg_synthetic_ns3d_to_cr72_noise_cluster. The model that creates the data has been changed to numerical model. [https://gna.org/bugs/?22017 Bug #22017: LinAlgError, for all numerical CPMG models].
* Implemented system test Relax_disp.test_cpmg_synthetic_ns3d_to_b14. [https://gna.org/bugs/?22021 Bug #22021: model B14 shows bad fitting to data]. This is to catch [[B14|model B14 ]] showing bad fitting behaviour.
* Parameter precision increase for system test Relax_disp.test_baldwin_synthetic. The correct implementation of the trigonometric functions allow for higher precision. [https://gna.org/bugs/?22021 Bug #22021: model B14 shows bad fitting to data]. Duplicate line codes were also removed.
* Code cleanup in system test Relax_disp.test_baldwin_synthetic_full. [https://gna.org/bugs/?22021 Bug #22021: model B14 shows bad fitting to data]. The precision could also be increased by 1 digit.
* Code cleanup in system test Relax_disp.test_baldwin_synthetic. [https://gna.org/bugs/?22021 Bug #22021: model B14 shows bad fitting to data]. Removing many unnecessary lines of code.
* Added 7 unit tests demonstrating edge case 'no Rex' failures of the '[[NS CPMG 2-site expanded' ]] model. This follows from the ideas in the post http://article.gmane.org/gmane.science.nmr.relax.devel/5858. These tests cover all parameter value combinations which result in no exchange: dw = 0.0; pA = 1.0; kex = 0.0; dw = 0.0 and pA = 1.0; dw = 0.0 and kex = 0.0; pA = 1.0 and kex = 0.0; dw = 0.0, pA = 1.0, and kex = 0.0. Such tests should be replicated for all dispersion models.
* Created the Structure.test_bug_22069_structure_delete_helix_attribute system test. This is to catch [https://gna.org/bugs/?22069 bug #22069, the failure of the structure.delete user function with "AttributeError: Internal instance has no attribute 'helices'"].
* Created the Structure.test_bug_22070_structure_superimpose_after_deletion system test. This is to catch [https://gna.org/bugs/?22070 bug #22070, the failure of the structure.superimpose user function after deleting atoms with structure.delete].
* Improvements for the git-svn support in the relax version module. Python 3 is now correctly handled and the URL is properly extracted from the git repository.
* Improvement for the unit test printouts when run with the --time command line option. The full unit test name is now printed out, reverting to the old behaviour. However the shortened test names are preserved for the other test suite categories.
* Created the test_ns_cpmg_2site_expanded_no_rex8() relaxation dispersion unit test. This is a demonstration, showing the '[[NS CPMG 2-site expanded' ]] model with no exchange when kex = 1e5. I.e. when the motion is too fast for exchange to be observed. This test should be used for all dispersion models to make sure that they model this edge case correctly as well. This follows from http://article.gmane.org/gmane.science.nmr.relax.devel/5906.
* Attempt at fixing [https://gna.org/bugs/?22071 bug #22071, the relax unit test and system test not functioning]. The fix here is that the git commands to show the current subversion revision number only works when run from the relax base directory, or one of the subdirectories. This should now be fixed, as the pipe running the command will first 'cd' to the relax base directory.
* Another attempt at fixing [https://gna.org/bugs/?22071 bug #22071, the relax unit test and system test not functioning]. This time the complicated shell command "cd %s; git svn find-rev $(git rev-parse HEAD)" has been replaced with "cd %s; git svn info".
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