Author: bugman Date: Wed Nov 25 18:38:27 2015 New Revision: 28114 URL: http://svn.gna.org/viewcvs/relax?rev=28114&view=rev Log: Expanded the Structure.test_pca system test checks to compare to the values from Gromacs.
Modified: trunk/test_suite/system_tests/structure.py Modified: trunk/test_suite/system_tests/structure.py URL: http://svn.gna.org/viewcvs/relax/trunk/test_suite/system_tests/structure.py?rev=28114&r1=28113&r2=28114&view=diff ============================================================================== --- trunk/test_suite/system_tests/structure.py (original) +++ trunk/test_suite/system_tests/structure.py Wed Nov 25 18:38:27 2015 @@ -4136,10 +4136,29 @@ # Execute the script. self.script_exec(status.install_path + sep+'test_suite'+sep+'system_tests'+sep+'scripts'+sep+'structure'+sep+'pca.py') + # The Gromacs values (converted from nm to Angstrom). + values = array([0.417808, 0.0164377, 0.000675256, 1.17952e-05], float64) * 100 + proj = array([ + [-0.38735, 0.21143, -0.02325, -0.00119], + [ 0.96087, 0.07893, 0.02651, 0.00209], + [-0.84236, -0.05173, 0.03651, -0.00140], + [-0.23302, -0.11191, -0.02209, 0.00530], + [ 0.50186, -0.12672, -0.01767, -0.00481] + ], float64) * 10 + + # Invert the 3rd and 4th Gromacs eigenvectors to match. + proj[:, 2] = -proj[:, 2] + proj[:, 3] = -proj[:, 3] + # Checks. self.assert_(hasattr(cdp.structure, 'pca_values')) self.assert_(hasattr(cdp.structure, 'pca_vectors')) self.assert_(hasattr(cdp.structure, 'pca_proj')) + self.assertEqual(len(cdp.structure.pca_values), 4) + for mode in range(4): + self.assertAlmostEqual(cdp.structure.pca_values[mode], values[mode], 5) + for struct in range(5): + self.assertAlmostEqual(cdp.structure.pca_proj[mode, struct], proj[struct, mode], 4) def test_pdb_combined_secondary_structure(self): _______________________________________________ relax (http://www.nmr-relax.com) This is the relax-commits mailing list relax-commits@gna.org 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-commits