r27080 - /trunk/test_suite/system_tests/structure.py -- December 11, 2014 - 10:55

Author: bugman
Date: Thu Dec 11 10:55:53 2014
New Revision: 27080

URL: http://svn.gna.org/viewcvs/relax?rev=27080&view=rev
Log:
Updated the Structure.test_displacement_molecules system test.

This is for the changes to the structure.displacement user function.


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=27080&r1=27079&r2=27080&view=diff
==============================================================================
--- trunk/test_suite/system_tests/structure.py  (original)
+++ trunk/test_suite/system_tests/structure.py  Thu Dec 11 10:55:53 2014
@@ -3057,14 +3057,14 @@
         self.interpreter.structure.rotate(R, atom_id='#2')
 
         # Calculate the displacement.
-        self.interpreter.structure.displacement(molecules=['1', '2'])
+        self.interpreter.structure.displacement(molecules=[['1', '2']])
 
         # Shift a third structure back using the calculated displacement.
         self.interpreter.structure.read_pdb('Ap4Aase_res1-12.pdb', dir=path, 
set_mol_name='3')
         self.interpreter.structure.rotate(R, atom_id='#3')
 
         # The data to check.
-        molecules = ['1', '2']
+        ids = ['1', '2']
         trans_vect = [
             [[0.0, 0.0, 0.0],
              [   2.270857972754659,   -1.811667138656451,    
1.878400649688508]],
@@ -3088,18 +3088,18 @@
 
         # Test the results.
         self.assert_(hasattr(cdp.structure, 'displacements'))
-        for i in range(len(molecules)):
-            for j in range(len(molecules)):
+        for i in range(len(ids)):
+            for j in range(len(ids)):
                 # Check the translation.
-                
self.assertAlmostEqual(cdp.structure.displacements._translation_distance[i][j],
 dist[i][j])
+                
self.assertAlmostEqual(cdp.structure.displacements._translation_distance[ids[i]][ids[j]],
 dist[i][j])
                 for k in range(3):
-                    
self.assertAlmostEqual(cdp.structure.displacements._translation_vector[i][j][k],
 trans_vect[i][j][k])
+                    
self.assertAlmostEqual(cdp.structure.displacements._translation_vector[ids[i]][ids[j]][k],
 trans_vect[i][j][k])
 
                 # Check the rotation.
-                
self.assertAlmostEqual(cdp.structure.displacements._rotation_angle[i][j], 
angle[i][j])
+                
self.assertAlmostEqual(cdp.structure.displacements._rotation_angle[ids[i]][ids[j]],
 angle[i][j])
                 if rot_axis[i][j] != None:
                     for k in range(3):
-                        
self.assertAlmostEqual(cdp.structure.displacements._rotation_axis[i][j][k], 
rot_axis[i][j][k])
+                        
self.assertAlmostEqual(cdp.structure.displacements._rotation_axis[ids[i]][ids[j]][k],
 rot_axis[i][j][k])
 
         # Save the results.
         self.tmpfile = mktemp()
@@ -3113,18 +3113,18 @@
 
         # Test the re-loaded data.
         self.assert_(hasattr(cdp.structure, 'displacements'))
-        for i in range(len(molecules)):
-            for j in range(len(molecules)):
+        for i in range(len(ids)):
+            for j in range(len(ids)):
                 # Check the translation.
-                
self.assertAlmostEqual(cdp.structure.displacements._translation_distance[i][j],
 dist[i][j])
+                
self.assertAlmostEqual(cdp.structure.displacements._translation_distance[ids[i]][ids[j]],
 dist[i][j])
                 for k in range(3):
-                    
self.assertAlmostEqual(cdp.structure.displacements._translation_vector[i][j][k],
 trans_vect[i][j][k])
+                    
self.assertAlmostEqual(cdp.structure.displacements._translation_vector[ids[i]][ids[j]][k],
 trans_vect[i][j][k])
 
                 # Check the rotation.
-                
self.assertAlmostEqual(cdp.structure.displacements._rotation_angle[i][j], 
angle[i][j])
+                
self.assertAlmostEqual(cdp.structure.displacements._rotation_angle[ids[i]][ids[j]],
 angle[i][j])
                 if rot_axis[i][j] != None:
                     for k in range(3):
-                        
self.assertAlmostEqual(cdp.structure.displacements._rotation_axis[i][j][k], 
rot_axis[i][j][k])
+                        
self.assertAlmostEqual(cdp.structure.displacements._rotation_axis[ids[i]][ids[j]][k],
 rot_axis[i][j][k])
 
 
     def test_find_pivot(self):