r17096 - /branches/interatomic/generic_fns/dipole_pair.py -- June 28, 2012 - 15:09

Author: bugman
Date: Thu Jun 28 15:09:03 2012
New Revision: 17096

URL: http://svn.gna.org/viewcvs/relax?rev=17096&view=rev
Log:
Fixes for the dipole_pair.define user function uncovered by the 
Interatomic.test_manipulation system test.


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=17096&r1=17095&r2=17096&view=diff
==============================================================================
--- branches/interatomic/generic_fns/dipole_pair.py (original)
+++ branches/interatomic/generic_fns/dipole_pair.py Thu Jun 28 15:09:03 2012
@@ -58,12 +58,17 @@
         for spin2, mol_name2, res_num2, res_name2, id2 in 
spin_loop(spin_id2, full_info=True, return_id=True):
             # Directly bonded atoms.
             if direct_bond:
+                # Different molecules.
+                if mol_name1 != mol_name2:
+                    continue
+
                 # From structural info.
-                if hasattr(cdp, 'structure') and not 
cdp.structure.are_bonded(atom_id1=id1, atom_id2=id2):
-                    continue
+                if hasattr(cdp, 'structure') and 
cdp.structure.get_molecule(mol_name1, model=1):
+                    if not cdp.structure.are_bonded(atom_id1=id1, 
atom_id2=id2):
+                        continue
 
                 # From the residue info.
-                elif not hasattr(cdp, 'structure'):
+                else:
                     # No element info.
                     if not hasattr(spin1, 'element'):
                         raise RelaxError("The spin '%s' does not have the 
element type set." % id1)