r14927 - /1.3/test_suite/system_tests/structure.py -- October 26, 2011 - 12:26

Author: bugman
Date: Wed Oct 26 12:26:53 2011
New Revision: 14927

URL: http://svn.gna.org/viewcvs/relax?rev=14927&view=rev
Log:
Created the Structure.test_superimpose_fit_to_mean system test.

This is to test the 'fit to mean' algorithm of the structure.superimpose user 
function.


Modified:
    1.3/test_suite/system_tests/structure.py

Modified: 1.3/test_suite/system_tests/structure.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/test_suite/system_tests/structure.py?rev=14927&r1=14926&r2=14927&view=diff
==============================================================================
--- 1.3/test_suite/system_tests/structure.py (original)
+++ 1.3/test_suite/system_tests/structure.py Wed Oct 26 12:26:53 2011
@@ -807,3 +807,25 @@
             self.assertAlmostEqual(model1.x[i], model3.x[i], 2)
             self.assertAlmostEqual(model1.y[i], model3.y[i], 2)
             self.assertAlmostEqual(model1.z[i], model3.z[i], 2)
+
+
+    def test_superimpose_fit_to_mean(self):
+        """Test of the structure.superimpose user function, fitting to the 
mean structure."""
+
+        # Path of the structure file.
+        path = status.install_path + 
sep+'test_suite'+sep+'shared_data'+sep+'frame_order'
+
+        # Load the two rotated structures.
+        self.interpreter.structure.read_pdb('1J7P_1st_NH.pdb', dir=path, 
set_model_num=1, set_mol_name='CaM')
+        self.interpreter.structure.read_pdb('1J7P_1st_NH_rot.pdb', dir=path, 
set_model_num=2, set_mol_name='CaM')
+
+        # Superimpose the backbone heavy atoms.
+        self.interpreter.structure.superimpose(method='fit to mean', 
atom_id='@N,C,CA,O')
+
+        # Check that the two structures now have the same atomic coordinates.
+        model1 = cdp.structure.structural_data[0].mol[0]
+        model2 = cdp.structure.structural_data[1].mol[0]
+        for i in range(len(model1.atom_name)):
+            self.assertAlmostEqual(model1.x[i], model2.x[i], 2)
+            self.assertAlmostEqual(model1.y[i], model2.y[i], 2)
+            self.assertAlmostEqual(model1.z[i], model2.z[i], 2)