r13121 - in /branches/xyz: generic_fns/structure/internal.py test_suite/system_tests/structure.py -- June 20, 2011 - 10:07

Author: han87
Date: Mon Jun 20 10:07:35 2011
New Revision: 13121

URL: http://svn.gna.org/viewcvs/relax?rev=13121&view=rev
Log:
Debugging the user functions load_xyz() and test_read_xyz_internal2(). 

The user functions load_xyz() in 'generic_fns/structure/internal.py' and 
test_read_xyz_internal2() in 'test_suite/system_tests/structure.py' have been 
changed so that the molecule name can be read properly. 

Modified:
    branches/xyz/generic_fns/structure/internal.py
    branches/xyz/test_suite/system_tests/structure.py

Modified: branches/xyz/generic_fns/structure/internal.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/xyz/generic_fns/structure/internal.py?rev=13121&r1=13120&r2=13121&view=diff
==============================================================================
--- branches/xyz/generic_fns/structure/internal.py (original)
+++ branches/xyz/generic_fns/structure/internal.py Mon Jun 20 10:07:35 2011
@@ -853,8 +853,9 @@
             if set_mol_name:
                 new_mol_name.append(set_mol_name[mol_index])
             else:
-                # Set the name to the file name plus the structure number.
-                new_mol_name.append(file_root(file) + '_mol' + 
repr(mol_index))
+                if mol_index==0:
+                   #Set the name to the file name plus the structure number.
+                   new_mol_name.append(file_root(file) + '_mol' + 
repr(mol_index+1))
 
             # Store the original mol number.
             orig_mol_num.append(mol_index)
@@ -874,7 +875,8 @@
 
             # Increment the model index.
             model_index = model_index + 1
-        
+      
+        orig_mol_num=[0]
         # Create the structural data data structures.
         self.pack_structs(mol_conts, orig_model_num=orig_model_num, 
set_model_num=set_model_num, orig_mol_num=orig_mol_num, 
set_mol_name=new_mol_name, file_name=file, file_path=path)
 

Modified: branches/xyz/test_suite/system_tests/structure.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/xyz/test_suite/system_tests/structure.py?rev=13121&r1=13120&r2=13121&view=diff
==============================================================================
--- branches/xyz/test_suite/system_tests/structure.py (original)
+++ branches/xyz/test_suite/system_tests/structure.py Mon Jun 20 10:07:35 2011
@@ -659,10 +659,10 @@
         
self.interpreter.structure.read_xyz(file='SSS-cluster4-new-test.xyz', 
dir=path)
 
         # Test the molecule name.
-        self.assertEqual(cdp.structure.structural_data[0].mol[0].mol_name, 
'SSS-cluster4-new-test')
+        self.assertEqual(cdp.structure.structural_data[0].mol[0].mol_name, 
'SSS-cluster4-new-test_mol1')
 
         # Load a single atom and test it.
-        self.interpreter.structure.load_spins('SSS-cluster4-new-test:3@C')
+        
self.interpreter.structure.load_spins('SSS-cluster4-new-test_mol1:@C')
         self.assertEqual(count_spins(), 1)
 
         # Try loading a few protons.