r14920 - /1.3/test_suite/system_tests/structure.py -- October 26, 2011 - 10:49

Author: bugman
Date: Wed Oct 26 10:49:27 2011
New Revision: 14920

URL: http://svn.gna.org/viewcvs/relax?rev=14920&view=rev
Log:
Created the Structure.test_superimpose_fit_to_first system test.

The structure.superimpose user function doesn't exist yet, but all the 
necessary algorithms are
already in relax.


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=14920&r1=14919&r2=14920&view=diff
==============================================================================
--- 1.3/test_suite/system_tests/structure.py (original)
+++ 1.3/test_suite/system_tests/structure.py Wed Oct 26 10:49:27 2011
@@ -777,3 +777,25 @@
         self.assertAlmostEqual(a.bond_vect[0], -0.4102707)
         self.assertAlmostEqual(a.bond_vect[1], 0.62128879)
         self.assertAlmostEqual(a.bond_vect[2], -0.6675913)
+
+
+    def test_superimpose_fit_to_first(self):
+        """Test of the structure.superimpose user function, fitting to the 
first 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.
+        self.interpreter.structure.superimpose(models=[1, 2], method='fit to 
first')
+
+        # 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])
+            self.assertAlmostEqual(model1.y[i], model2.y[i])
+            self.assertAlmostEqual(model1.z[i], model2.z[i])