r8110 - /1.3/generic_fns/structure/geometric.py -- December 03, 2008 - 21:17

Author: bugman
Date: Wed Dec  3 21:17:30 2008
New Revision: 8110

URL: http://svn.gna.org/viewcvs/relax?rev=8110&view=rev
Log:
Bug fix for the create_vector_dist() function.

The chain B of symmetry vectors was exactly the same as chain A and not 
mirrored.


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=8110&r1=8109&r2=8110&view=diff
==============================================================================
--- 1.3/generic_fns/structure/geometric.py (original)
+++ 1.3/generic_fns/structure/geometric.py Wed Dec  3 21:17:30 2008
@@ -415,7 +415,7 @@
             structure.atom_add(pdb_record='ATOM', atom_num=atom_num, 
atom_name=spin.name, res_name=res_name, chain_id='B', res_num=res_num, pos=R, 
segment_id=None, element=spin.element, struct_index=None)
 
             # Add the H atom.
-            structure.atom_add(pdb_record='ATOM', atom_num=atom_num+1, 
atom_name='H', res_name=res_name, chain_id='B', res_num=res_num, 
pos=R+vector, segment_id=None, element='H', struct_index=None)
+            structure.atom_add(pdb_record='ATOM', atom_num=atom_num+1, 
atom_name='H', res_name=res_name, chain_id='B', res_num=res_num, 
pos=R-vector, segment_id=None, element='H', struct_index=None)
 
             # Connect the two atoms.
             structure.atom_connect(index1=atom_num-1, index2=atom_num)