r14930 - /1.3/test_suite/system_tests/structure.py -- October 26, 2011 - 15:47

Author: bugman
Date: Wed Oct 26 15:47:53 2011
New Revision: 14930

URL: http://svn.gna.org/viewcvs/relax?rev=14930&view=rev
Log:
Created a second system test for the structure.superimpose user function 
using 'fit to mean'.

This translates one model, superimposes it to the original, and checks to see 
if the structures 
shift correctly.


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=14930&r1=14929&r2=14930&view=diff
==============================================================================
--- 1.3/test_suite/system_tests/structure.py (original)
+++ 1.3/test_suite/system_tests/structure.py Wed Oct 26 15:47:53 2011
@@ -829,3 +829,36 @@
             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)
+
+
+    def test_superimpose_fit_to_mean2(self):
+        """Second 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.pdb', dir=path, 
set_model_num=2, set_mol_name='CaM')
+        self.interpreter.structure.read_pdb('1J7P_1st_NH.pdb', dir=path, 
set_model_num=3, set_mol_name='CaM')
+
+        # Transpose model 3.
+        self.interpreter.structure.traspose([20.0, 0.0, 0.0], model=3)
+
+        # Superimpose the backbone heavy atoms.
+        self.interpreter.structure.superimpose(models=[2, 3], method='fit to 
mean', atom_id='@N,C,CA,O')
+
+        # Check that the two structures now have the same atomic coordinates 
as the original, but shifted 10 Angstrom in x.
+        model1 = cdp.structure.structural_data[0].mol[0]
+        model2 = cdp.structure.structural_data[1].mol[0]
+        model3 = cdp.structure.structural_data[2].mol[0]
+        for i in range(len(model1.atom_name)):
+            # Check model 2.
+            self.assertAlmostEqual(model1.x[i] + 10, model2.x[i], 2)
+            self.assertAlmostEqual(model1.y[i], model2.y[i], 2)
+            self.assertAlmostEqual(model1.z[i], model2.z[i], 2)
+
+            # Check model 3.
+            self.assertAlmostEqual(model2.x[i], model3.x[i], 2)
+            self.assertAlmostEqual(model2.y[i], model3.y[i], 2)
+            self.assertAlmostEqual(model2.z[i], model3.z[i], 2)