r27363 - /trunk/test_suite/system_tests/structure.py -- January 29, 2015 - 17:17

Author: bugman
Date: Thu Jan 29 17:17:34 2015
New Revision: 27363

URL: http://svn.gna.org/viewcvs/relax?rev=27363&view=rev
Log:
Fixes for the Structure.test_align_molecules_end_truncation system test.

This system test had only been partly converted from the old 
Structure.test_align_molecules2 system
test it had been copied from.


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=27363&r1=27362&r2=27363&view=diff
==============================================================================
--- trunk/test_suite/system_tests/structure.py  (original)
+++ trunk/test_suite/system_tests/structure.py  Thu Jan 29 17:17:34 2015
@@ -398,23 +398,20 @@
         self.interpreter.structure.delete(atom_id="#CaM C:1-3")
         self.interpreter.structure.delete(atom_id="#CaM C:75-100")
 
+        # Copy the data pipe for late comparison.
+        self.interpreter.pipe.copy('mf', 'comp')
+
         # Superimpose the backbone heavy atoms.
-        self.interpreter.structure.align(method='fit to mean', 
atom_id='@N,C,CA,O', displace_id=':82-5000')
-
-        # Check that the two structures now have the same atomic coordinates.
-        mol1 = cdp.structure.structural_data[0].mol[0]
-        mol2 = cdp.structure.structural_data[0].mol[1]
-        for i in range(len(mol1.atom_name)):
-            if mol1.res_num[i] == 1:
-                continue
-            self.assertAlmostEqual(mol1.x[i], mol2.x[i], 2)
-            self.assertAlmostEqual(mol1.y[i], mol2.y[i], 2)
-            self.assertAlmostEqual(mol1.z[i], mol2.z[i], 2)
-
-        # The last atom must be different - it is not displaced.
-        self.assertAlmostEqual(mol1.x[-1] - mol2.x[-1], -1.0, 2)
-        self.assertAlmostEqual(mol1.y[-1] - mol2.y[-1], -1.0, 2)
-        self.assertAlmostEqual(mol1.z[-1] - mol2.z[-1], -1.0, 2)
+        self.interpreter.structure.align(method='fit to mean', 
atom_id='@N,C,CA,O')
+
+        # Check that nothing has moved.
+        for mol_index in range(3):
+            mol1 = ds['mf'].structure.structural_data[0].mol[mol_index]
+            mol2 = ds['comp'].structure.structural_data[0].mol[mol_index]
+            for i in range(len(mol1.atom_name)):
+                self.assertAlmostEqual(mol1.x[i], mol2.x[i])
+                self.assertAlmostEqual(mol1.y[i], mol2.y[i])
+                self.assertAlmostEqual(mol1.z[i], mol2.z[i])
 
 
     def test_alt_loc_missing(self):