r21428 - /trunk/pipe_control/interatomic.py -- November 13, 2013 - 17:02

Author: bugman
Date: Wed Nov 13 17:02:06 2013
New Revision: 21428

URL: http://svn.gna.org/viewcvs/relax?rev=21428&view=rev
Log:
The interatom.unit_vectors user function now calculates the unit vectors for 
deselected containers.

This is useful for pseudo-atom handling where the interatomic containers to 
the pseudo-atom members
have already been deselected.


Modified:
    trunk/pipe_control/interatomic.py

Modified: trunk/pipe_control/interatomic.py
URL: 
http://svn.gna.org/viewcvs/relax/trunk/pipe_control/interatomic.py?rev=21428&r1=21427&r2=21428&view=diff
==============================================================================
--- trunk/pipe_control/interatomic.py (original)
+++ trunk/pipe_control/interatomic.py Wed Nov 13 17:02:06 2013
@@ -658,7 +658,7 @@
     # Loop over the interatomic data containers.
     no_vectors = True
     pos_info = False
-    for interatom in interatomic_loop():
+    for interatom in interatomic_loop(skip_desel=False):
         # Get the spin info.
         spin1 = return_spin(interatom.spin_id1)
         spin2 = return_spin(interatom.spin_id2)