r28221 - /trunk/test_suite/system_tests/structure.py -- June 02, 2016 - 19:09

Author: bugman
Date: Thu Jun  2 19:09:36 2016
New Revision: 28221

URL: http://svn.gna.org/viewcvs/relax?rev=28221&view=rev
Log:
Created the Structure.test_rmsd_spins system test for checking the per-atom 
RMSD calculation.

This is for the new option in the structure.rmsd user function.

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=28221&r1=28220&r2=28221&view=diff
==============================================================================
--- trunk/test_suite/system_tests/structure.py  (original)
+++ trunk/test_suite/system_tests/structure.py  Thu Jun  2 19:09:36 2016
@@ -5098,6 +5098,47 @@
         self.assertAlmostEqual(cdp.structure.rmsd, 2./3*sqrt(2))
 
 
+    def test_rmsd_spins(self):
+        """Test the structure.rmsd user function for per-atom RMSDs."""
+
+        # Set up 3 models.
+        self.interpreter.structure.add_model(model_num=1)
+        self.interpreter.structure.add_model(model_num=2)
+        self.interpreter.structure.add_model(model_num=4)
+
+        # Check that the models were correctly created.
+        self.assert_(hasattr(cdp, 'structure'))
+        self.assert_(hasattr(cdp.structure, 'structural_data'))
+        self.assertEqual(len(cdp.structure.structural_data), 3)
+
+        # Create a structure with some atoms.
+        self.interpreter.structure.add_atom(atom_name='CA', res_name='UNK', 
res_num=1, pos=[[1., 0., -1.], [0., 0., 0.], [-1., 0., 1.]], element='S')
+        self.interpreter.structure.add_atom(atom_name='CA', res_name='UNK', 
res_num=2, pos=[[1., 2., -1.], [0., 2., 0.], [-1., 2., 1.]], element='S')
+        self.interpreter.structure.add_atom(atom_name='CA', res_name='UNK', 
res_num=3, pos=[[1., 20., -1.], [0., 20., 0.], [-1., 20., 1.]], element='S')
+
+        # Check the internal atomic info.
+        self.assertEqual(cdp.structure.structural_data[0].mol[0].x, [1., 1., 
1.])
+        self.assertEqual(cdp.structure.structural_data[0].mol[0].y, [0., 2., 
20.])
+        self.assertEqual(cdp.structure.structural_data[0].mol[0].z, [-1., 
-1., -1.])
+        self.assertEqual(cdp.structure.structural_data[1].mol[0].x, [0., 0., 
0.])
+        self.assertEqual(cdp.structure.structural_data[1].mol[0].y, [0., 2., 
20.])
+        self.assertEqual(cdp.structure.structural_data[1].mol[0].z, [0., 0., 
0.])
+        self.assertEqual(cdp.structure.structural_data[2].mol[0].x, [-1., 
-1., -1.])
+        self.assertEqual(cdp.structure.structural_data[2].mol[0].y, [0., 2., 
20.])
+        self.assertEqual(cdp.structure.structural_data[2].mol[0].z, [1., 1., 
1.])
+
+        # Create the spins from the structural data.
+        self.interpreter.structure.load_spins(ave_pos=False)
+
+        # Calculate the RMSD.
+        self.interpreter.structure.rmsd(atomic=True)
+
+        # Checks.
+        self.assertAlmostEqual(cdp.mol[0].res[0].spin[0].pos_rmsd, 
sqrt(4.0/3.0))
+        self.assertAlmostEqual(cdp.mol[0].res[1].spin[0].pos_rmsd, 
sqrt(4.0/3.0))
+        self.assertAlmostEqual(cdp.mol[0].res[2].spin[0].pos_rmsd, 
sqrt(4.0/3.0))
+
+
     def test_rmsd_ubi(self):
         """Test the structure.rmsd user function on the truncated ubiquitin 
ensemble."""