r7284 - /1.3/generic_fns/structure/geometric.py -- September 24, 2008 - 21:22

Author: bugman
Date: Wed Sep 24 21:22:03 2008
New Revision: 7284

URL: http://svn.gna.org/viewcvs/relax?rev=7284&view=rev
Log:
The centre of mass atom is now set to the first.


Modified:
    1.3/generic_fns/structure/geometric.py

Modified: 1.3/generic_fns/structure/geometric.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/generic_fns/structure/geometric.py?rev=7284&r1=7283&r2=7284&view=diff
==============================================================================
--- 1.3/generic_fns/structure/geometric.py (original)
+++ 1.3/generic_fns/structure/geometric.py Wed Sep 24 21:22:03 2008
@@ -229,7 +229,7 @@
         CoM = centre_of_mass()
 
         # Add the central atom.
-        structure.atom_add(pdb_record='HETATM', atom_num=None, 
atom_name='R'+atom_id_ext, res_name='COM', chain_id=chain_id, 
res_num=res_num, pos=CoM, segment_id=None, element='C', struct_index=None)
+        structure.atom_add(pdb_record='HETATM', atom_num=1, 
atom_name='R'+atom_id_ext, res_name='COM', chain_id=chain_id, 
res_num=res_num, pos=CoM, segment_id=None, element='C', struct_index=None)
 
         # Increment the residue number.
         res_num = res_num + 1