r14917 - /1.3/test_suite/system_tests/structure.py -- October 25, 2011 - 16:49

Author: bugman
Date: Tue Oct 25 16:49:29 2011
New Revision: 14917

URL: http://svn.gna.org/viewcvs/relax?rev=14917&view=rev
Log:
The Structure.test_displacement() system test is now checking all of the 
numerical results.


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=14917&r1=14916&r2=14917&view=diff
==============================================================================
--- 1.3/test_suite/system_tests/structure.py (original)
+++ 1.3/test_suite/system_tests/structure.py Tue Oct 25 16:49:29 2011
@@ -78,6 +78,44 @@
         self.interpreter.structure.read_pdb('Ap4Aase_res1-12.pdb', dir=path, 
set_model_num=3)
         self.interpreter.structure.rotate(R, model=3)
 
+        # The data to check.
+        models = [1, 2]
+        trans_vect = [
+            [[0.0, 0.0, 0.0],
+             [   2.270857972754659,   -1.811667138656451,    
1.878400649688508]],
+            [[  -2.270857972754659,    1.811667138656451,   
-1.878400649688508],
+             [0.0, 0.0, 0.0]]
+        ]
+        dist = [
+            [0.0000000000000000, 3.4593818457148173],
+            [3.4593818457148173, 0.0000000000000000]
+        ]
+        rot_axis = [
+            [None,
+             [   0.646165066909452,    0.018875759848125,   
-0.762964227206007]],
+            [[  -0.646165066909452,   -0.018875759848125,    
0.762964227206007],
+             None]
+        ]
+        angle = [
+            [0.0000000000000000, 0.6247677290742989],
+            [0.6247677290742989, 0.0000000000000000]
+        ]
+
+        # Test the results.
+        self.assert_(hasattr(cdp.structure, 'displacements'))
+        for i in range(len(models)):
+            for j in range(len(models)):
+                # Check the translation.
+                
self.assertAlmostEqual(cdp.structure.displacements._translation_distance[models[i]][models[j]],
 dist[i][j])
+                for k in range(3):
+                    
self.assertAlmostEqual(cdp.structure.displacements._translation_vector[models[i]][models[j]][k],
 trans_vect[i][j][k])
+
+                # Check the rotation.
+                
self.assertAlmostEqual(cdp.structure.displacements._rotation_angle[models[i]][models[j]],
 angle[i][j])
+                if rot_axis[i][j] != None:
+                    for k in range(3):
+                        
self.assertAlmostEqual(cdp.structure.displacements._rotation_axis[models[i]][models[j]][k],
 rot_axis[i][j][k])
+
         # Save the results.
         self.tmpfile = mktemp()
         self.interpreter.state.save(self.tmpfile, dir=None, force=True)
@@ -88,8 +126,20 @@
         # Load the results.
         self.interpreter.state.load(self.tmpfile)
 
-        # Test the loading.
+        # Test the re-loaded data.
         self.assert_(hasattr(cdp.structure, 'displacements'))
+        for i in range(len(models)):
+            for j in range(len(models)):
+                # Check the translation.
+                
self.assertAlmostEqual(cdp.structure.displacements._translation_distance[models[i]][models[j]],
 dist[i][j])
+                for k in range(3):
+                    
self.assertAlmostEqual(cdp.structure.displacements._translation_vector[models[i]][models[j]][k],
 trans_vect[i][j][k])
+
+                # Check the rotation.
+                
self.assertAlmostEqual(cdp.structure.displacements._rotation_angle[models[i]][models[j]],
 angle[i][j])
+                if rot_axis[i][j] != None:
+                    for k in range(3):
+                        
self.assertAlmostEqual(cdp.structure.displacements._rotation_axis[models[i]][models[j]][k],
 rot_axis[i][j][k])
 
 
     def test_load_internal_results(self):