r16935 - /branches/interatomic/generic_fns/dipole_pair.py -- June 18, 2012 - 14:48

Author: bugman
Date: Mon Jun 18 14:48:49 2012
New Revision: 16935

URL: http://svn.gna.org/viewcvs/relax?rev=16935&view=rev
Log:
Fix for the dipole_pair.define user function - the interatom object can 
pre-exist, containing other data.


Modified:
    branches/interatomic/generic_fns/dipole_pair.py

Modified: branches/interatomic/generic_fns/dipole_pair.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/interatomic/generic_fns/dipole_pair.py?rev=16935&r1=16934&r2=16935&view=diff
==============================================================================
--- branches/interatomic/generic_fns/dipole_pair.py (original)
+++ branches/interatomic/generic_fns/dipole_pair.py Mon Jun 18 14:48:49 2012
@@ -53,12 +53,19 @@
             if direct_bond and hasattr(cdp, 'structure') and not 
cdp.structure.are_bonded(atom_id1=id1, atom_id2=id2):
                 continue
 
-            # No interatomic data container should exist.
-            if return_interatom(id1, id2):
+            # Get the interatomic data object, if it exists.
+            interatom = return_interatom(id1, id2)
+
+            # Check that this has not already been set up.
+            if hasattr(interatom, 'dipole_pair') and interatom.dipole_pair:
                 raise RelaxError("The magnetic dipole-dipole interaction 
already exists between the spins '%s' and '%s'." % (id1, id2))
 
-            # Create the container.
-            create_interatom(spin_id1=id1, spin_id2=id2)
+            # Create the container if needed.
+            if not interatom:
+                interatom = create_interatom(spin_id1=id1, spin_id2=id2)
+
+            # Set a flag indicating that a dipole-dipole interaction is 
present.
+            interatom.dipole_pair = True
 
             # Store the IDs for the print out.
             ids.append([repr(id1), repr(id2)])