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Relax 3.3.0

504 bytes added, 14:13, 21 September 2014
Linked some system tests to the API docs.
* Updated the diffusion tensor PDB representation files. This replaces the broken prolate representation with the corrected representation.
* Deleted the duplicated Structure.test_create_diff_tensor_pdb system test.
* Created a number of system tests to check the diffusion tensor PDB representation. This is to prevent [https://gna.org/bugs/?22502 bugs such as #22502] from ever reappearing. The PDB file contents are hardcoded into the tests and checked. The tests include [http://www.nmr-relax.com/api/3.3/test_suite.system_tests.structure-pysrc.html#Structure.test_create_diff_tensor_pdb_ellipsoid Structure.test_create_diff_tensor_pdb_ellipsoid], [http://www.nmr-relax.com/api/3.3/test_suite.system_tests.structure-pysrc.html#Structure.test_create_diff_tensor_pdb_oblate Structure.test_create_diff_tensor_pdb_oblate], [http://www.nmr-relax.com/api/3.3/test_suite.system_tests.structure-pysrc.html#Structure.test_create_diff_tensor_pdb_prolate Structure.test_create_diff_tensor_pdb_prolate], and [http://www.nmr-relax.com/api/3.3/test_suite.system_tests.structure-pysrc.html#Structure.test_create_diff_tensor_pdb_sphere Structure.test_create_diff_tensor_pdb_sphere].
* Improved data checking for all of the Structure system tests. Before looping over the structural data, the number of lines in the real file and the newly generated file are compared. This avoids the situation whereby an empty file is produced, accidentally allowing the test to pass.
* Modified following functions (time points are now saved at the [ei][mi][oi][di] index level, at this index level all time points are saved for the R<sub>2eff</sub> point): interpolate_disp(), to interpolate time points, all time points through the original dispersion points di, are collected and then made unique - this time list can potentially be the largest of all time lists; interpolate_offset(), to interpolate time points, all time points through the original offset points, and then dispersion points di, are collected and then made unique - this time list can potentially be the largest of all time lists; plot_disp_curves_to_file(), to acquire the original relax_times points; return_r2eff_arrays(), to save all time points on the level of [ei][mi][oi][di]. At this index level, it will be a numpy array list with all time values used for fitting. [https://gna.org/bugs/?22461 Bug #22461: NS R1rho 2-site_fit_r1 has extremely high &chi;<sup>2</sup> value in system test Relax_disp.test_r1rho_kjaergaard_missing_r1].
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