r16930 - /branches/interatomic/generic_fns/relax_data.py -- June 18, 2012 - 11:45

Author: bugman
Date: Mon Jun 18 11:45:51 2012
New Revision: 16930

URL: http://svn.gna.org/viewcvs/relax?rev=16930&view=rev
Log:
The relax_data.dipole_pair backend now uses the direct_bond flag.


Modified:
    branches/interatomic/generic_fns/relax_data.py

Modified: branches/interatomic/generic_fns/relax_data.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/interatomic/generic_fns/relax_data.py?rev=16930&r1=16929&r2=16930&view=diff
==============================================================================
--- branches/interatomic/generic_fns/relax_data.py (original)
+++ branches/interatomic/generic_fns/relax_data.py Mon Jun 18 11:45:51 2012
@@ -558,6 +558,10 @@
     # Loop over both spin selections.
     for spin, id1 in spin_loop(spin_id1, return_id=True):
         for spin, id2 in spin_loop(spin_id2, return_id=True):
+            # Directly bonded atoms.
+            if direct_bond and hasattr(cdp, 'structure') and not 
cdp.structure.are_bonded(atom_id1=id1, atom_id2=id2):
+                continue
+
             # Get the interatomic data container.
             interatom = return_interatom(id1, id2)