r28114 - /trunk/test_suite/system_tests/structure.py -- November 25, 2015 - 18:38

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):