r18479 - /trunk/test_suite/system_tests/structure.py -- February 18, 2013 - 17:31

Author: bugman
Date: Mon Feb 18 17:31:35 2013
New Revision: 18479

URL: http://svn.gna.org/viewcvs/relax?rev=18479&view=rev
Log:
Created the Structure.test_rmsd system test.

This test checks the currently unimplemented structure.add_model and 
structure.rmsd user functions.


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=18479&r1=18478&r2=18479&view=diff
==============================================================================
--- trunk/test_suite/system_tests/structure.py (original)
+++ trunk/test_suite/system_tests/structure.py Mon Feb 18 17:31:35 2013
@@ -20,6 +20,7 @@
 
###############################################################################
 
 # Python module imports.
+from math import sqrt
 from numpy import float64, zeros
 from os import sep
 from tempfile import mktemp
@@ -882,6 +883,28 @@
         self.assertAlmostEqual(cdp.interatomic[0].vector[2], -0.6675913)
 
 
+    def test_rmsd(self):
+        """Test the structure.rmsd user function."""
+
+        # Set up 3 models.
+        self.interpreter.structure.add_model()
+        self.interpreter.structure.add_model()
+        self.interpreter.structure.add_model()
+
+        # Create a structure with some atoms.
+        self.interpreter.structure.add_atom(atom_name='A', res_name='UNK', 
res_num=1, pos=[[1., 0., 0.], [0., 0., 0.], [0., 0., 1.]], element='S')
+        self.interpreter.structure.add_atom(atom_name='A', res_name='UNK', 
res_num=2, pos=[[1., 2., 0.], [0., 2., 0.], [0., 2., 1.]], element='S')
+        self.interpreter.structure.add_atom(atom_name='A', res_name='UNK', 
res_num=3, pos=[[1., 20., 0.], [0., 20., 0.], [0., 20., 1.]], element='S')
+
+        # Calculate the RMSD.
+        self.interpreter.structure.rmsd()
+
+        # Checks.
+        self.assert_(hasattr(cdp, 'structure'))
+        self.assert_(hasattr(cdp.structure, 'rmsd'))
+        self.assertEqual(cdp.structure.rmsd, 3*sqrt(2))
+
+
     def test_superimpose_fit_to_first(self):
         """Test of the structure.superimpose user function, fitting to the 
first structure."""