r18496 - /trunk/test_suite/system_tests/structure.py -- February 18, 2013 - 21:26

Author: bugman
Date: Mon Feb 18 21:26:12 2013
New Revision: 18496

URL: http://svn.gna.org/viewcvs/relax?rev=18496&view=rev
Log:
Created the Structure.test_rmsd_ubi system test to better check the 
structure.rmsd user function.

This uses the truncated ubiquitin ensemble in the test suite shared data 
directories.  The RMSD
matches the VMD 1.9.1 output.


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=18496&r1=18495&r2=18496&view=diff
==============================================================================
--- trunk/test_suite/system_tests/structure.py (original)
+++ trunk/test_suite/system_tests/structure.py Mon Feb 18 21:26:12 2013
@@ -920,6 +920,21 @@
         self.assertAlmostEqual(cdp.structure.rmsd, 2./3*sqrt(2))
 
 
+    def test_rmsd_ubi(self):
+        """Test the structure.rmsd user function on the truncated ubiquitin 
ensemble."""
+
+        # Load the structure.
+        path = status.install_path + 
sep+'test_suite'+sep+'shared_data'+sep+'structures'
+        self.interpreter.structure.read_pdb('trunc_ubi_pcs.pdb', dir=path)
+
+        # Calculate the RMSD.
+        self.interpreter.structure.rmsd()
+
+        # Checks (the values match the VMD 1.9.1 RMSD numbers).
+        self.assert_(hasattr(cdp.structure, 'rmsd'))
+        self.assertAlmostEqual(cdp.structure.rmsd, 0.77282758781333061)
+
+
     def test_superimpose_fit_to_first(self):
         """Test of the structure.superimpose user function, fitting to the 
first structure."""