r9259 - /1.3/generic_fns/structure/geometric.py -- July 21, 2009 - 17:15

Author: bugman
Date: Tue Jul 21 17:15:28 2009
New Revision: 9259

URL: http://svn.gna.org/viewcvs/relax?rev=9259&view=rev
Log:
Bug fix for the creation of the ellipsoid diffusion tensor PDB representation.

The axes are now labelled Dx, Dy, and Dz instead of all Dpar!


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=9259&r1=9258&r2=9259&view=diff
==============================================================================
--- 1.3/generic_fns/structure/geometric.py (original)
+++ 1.3/generic_fns/structure/geometric.py Tue Jul 21 17:15:28 2009
@@ -292,9 +292,9 @@
                 sim_Dz_vectors = None
 
             # Generate the axes representation.
-            res_num = generate_vector_residues(mol=mol, 
vector=pipe.diff_tensor.Dx*pipe.diff_tensor.Dx_unit, atom_name='Dpar', 
res_name_vect='AXS', sim_vectors=sim_Dx_vectors, chain_id=chain_id, 
res_num=res_num, origin=CoM, scale=scale, neg=True)
-            res_num = generate_vector_residues(mol=mol, 
vector=pipe.diff_tensor.Dy*pipe.diff_tensor.Dy_unit, atom_name='Dpar', 
res_name_vect='AXS', sim_vectors=sim_Dy_vectors, chain_id=chain_id, 
res_num=res_num, origin=CoM, scale=scale, neg=True)
-            res_num = generate_vector_residues(mol=mol, 
vector=pipe.diff_tensor.Dz*pipe.diff_tensor.Dz_unit, atom_name='Dpar', 
res_name_vect='AXS', sim_vectors=sim_Dz_vectors, chain_id=chain_id, 
res_num=res_num, origin=CoM, scale=scale, neg=True)
+            res_num = generate_vector_residues(mol=mol, 
vector=pipe.diff_tensor.Dx*pipe.diff_tensor.Dx_unit, atom_name='Dx', 
res_name_vect='AXS', sim_vectors=sim_Dx_vectors, chain_id=chain_id, 
res_num=res_num, origin=CoM, scale=scale, neg=True)
+            res_num = generate_vector_residues(mol=mol, 
vector=pipe.diff_tensor.Dy*pipe.diff_tensor.Dy_unit, atom_name='Dy', 
res_name_vect='AXS', sim_vectors=sim_Dy_vectors, chain_id=chain_id, 
res_num=res_num, origin=CoM, scale=scale, neg=True)
+            res_num = generate_vector_residues(mol=mol, 
vector=pipe.diff_tensor.Dz*pipe.diff_tensor.Dz_unit, atom_name='Dz', 
res_name_vect='AXS', sim_vectors=sim_Dz_vectors, chain_id=chain_id, 
res_num=res_num, origin=CoM, scale=scale, neg=True)
 
 
     # Create the PDB file.