r7286 - /1.3/generic_fns/structure/geometric.py -- September 24, 2008 - 21:54

Author: bugman
Date: Wed Sep 24 21:54:17 2008
New Revision: 7286

URL: http://svn.gna.org/viewcvs/relax?rev=7286&view=rev
Log:
Fixes for the generate_vector_residues() function when the neg flag is True.


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=7286&r1=7285&r2=7286&view=diff
==============================================================================
--- 1.3/generic_fns/structure/geometric.py (original)
+++ 1.3/generic_fns/structure/geometric.py Wed Sep 24 21:54:17 2008
@@ -620,9 +620,9 @@
         structure.atom_connect(index1=atom_neg_num-1, index2=origin_num-1)
 
     # Add another atom to allow the axis labels to be shifted just outside 
of the vector itself.
-    structure.atom_add(pdb_record='HETATM', atom_num=atom_neg_num, 
atom_name=atom_name, res_name=res_name_vect, chain_id=chain_id, 
res_num=res_num, pos=origin+label_placement*vector*scale, segment_id=None, 
element='N', struct_index=None)
+    structure.atom_add(pdb_record='HETATM', atom_num=atom_num+2, 
atom_name=atom_name, res_name=res_name_vect, chain_id=chain_id, 
res_num=res_num, pos=origin+label_placement*vector*scale, segment_id=None, 
element='N', struct_index=None)
     if neg:
-        structure.atom_add(pdb_record='HETATM', atom_num=atom_neg_num_ext, 
atom_name=atom_name, res_name=res_name_vect, chain_id=chain_id, 
res_num=res_num, pos=origin-label_placement*vector*scale, segment_id=None, 
element='N', struct_index=None)
+        structure.atom_add(pdb_record='HETATM', atom_num=atom_neg_num+2, 
atom_name=atom_name, res_name=res_name_vect, chain_id=chain_id, 
res_num=res_num, pos=origin-label_placement*vector*scale, segment_id=None, 
element='N', struct_index=None)
 
     # Print out.
     print "    " + atom_name + " vector (scaled + shifted to origin): " + 
`origin+vector*scale`