r9257 - /1.3/generic_fns/structure/geometric.py -- July 21, 2009 - 17:03

Author: bugman
Date: Tue Jul 21 17:03:21 2009
New Revision: 9257

URL: http://svn.gna.org/viewcvs/relax?rev=9257&view=rev
Log:
The MC sim vectors for the diffusion tensor axes are now being properly 
created.


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=9257&r1=9256&r2=9257&view=diff
==============================================================================
--- 1.3/generic_fns/structure/geometric.py (original)
+++ 1.3/generic_fns/structure/geometric.py Tue Jul 21 17:03:21 2009
@@ -261,7 +261,9 @@
 
             # Simulations.
             if hasattr(pipe.diff_tensor, 'tm_sim'):
-                sim_vectors = pipe.diff_tensor.Dpar_sim * 
pipe.diff_tensor.Dpar_unit_sim
+                sim_vectors = None
+                for i in range(len(pipe.diff_tensor.tm_sim)):
+                    sim_vectors.append(pipe.diff_tensor.Dpar_sim[i] * 
pipe.diff_tensor.Dpar_unit_sim[i])
             else:
                 sim_vectors = None
 
@@ -277,13 +279,18 @@
 
             # Simulations.
             if hasattr(pipe.diff_tensor, 'tm_sim'):
-                sim_Dx_vectors = pipe.diff_tensor.Dx_sim * 
pipe.diff_tensor.Dx_unit_sim
-                sim_Dy_vectors = pipe.diff_tensor.Dy_sim * 
pipe.diff_tensor.Dy_unit_sim
-                sim_Dz_vectors = pipe.diff_tensor.Dz_sim * 
pipe.diff_tensor.Dz_unit_sim
+                sim_Dx_vectors = []
+                sim_Dy_vectors = []
+                sim_Dz_vectors = []
+                for i in range(len(pipe.diff_tensor.tm_sim)):
+                    sim_Dx_vectors.append(pipe.diff_tensor.Dx_sim[i] * 
pipe.diff_tensor.Dx_unit_sim[i])
+                    sim_Dy_vectors.append(pipe.diff_tensor.Dy_sim[i] * 
pipe.diff_tensor.Dy_unit_sim[i])
+                    sim_Dz_vectors.append(pipe.diff_tensor.Dz_sim[i] * 
pipe.diff_tensor.Dz_unit_sim[i])
             else:
                 sim_Dx_vectors = None
                 sim_Dy_vectors = None
                 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)