r14987 - /1.3/specific_fns/frame_order.py -- November 08, 2011 - 17:23

Author: bugman
Date: Tue Nov  8 17:23:57 2011
New Revision: 14987

URL: http://svn.gna.org/viewcvs/relax?rev=14987&view=rev
Log:
Fixes for the negative cone creation in the frame_order.cone_pdb user 
function.


Modified:
    1.3/specific_fns/frame_order.py

Modified: 1.3/specific_fns/frame_order.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/specific_fns/frame_order.py?rev=14987&r1=14986&r2=14987&view=diff
==============================================================================
--- 1.3/specific_fns/frame_order.py (original)
+++ 1.3/specific_fns/frame_order.py Tue Nov  8 17:23:57 2011
@@ -239,7 +239,8 @@
 
         # Alias the molecules.
         mol = model.mol[0]
-        mol_neg = model_neg.mol[0]
+        if neg_cone:
+            mol_neg = model_neg.mol[0]
 
 
         # The pivot point.
@@ -294,7 +295,7 @@
         res_num = generate_vector_residues(mol=mol, vector=axis_pos, 
atom_name='z-ax', res_name_vect='ZAX', sim_vectors=axis_sim_pos, res_num=2, 
origin=cdp.pivot, scale=size)
 
         # The negative.
-        if cdp.model not in ['pseudo-ellipse', 'pseudo-ellipse, 
torsionless', 'pseudo-ellipse, free rotor']:
+        if neg_cone:
             res_num = generate_vector_residues(mol=mol_neg, vector=axis_neg, 
atom_name='z-ax', res_name_vect='ZAX', sim_vectors=axis_sim_neg, res_num=2, 
origin=cdp.pivot, scale=size)
 
 
@@ -341,7 +342,8 @@
 
                 # The vectors.
                 res_num = generate_vector_residues(mol=mol, 
vector=axes_pos[:, i], atom_name='%s-ax'%label[i], 
res_name_vect='%sAX'%upper(label[i]), sim_vectors=axis_sim_pos, 
res_num=res_num+1, origin=cdp.pivot, scale=size)
-                res_num = generate_vector_residues(mol=mol_neg, 
vector=axes_neg[:, i], atom_name='%s-ax'%label[i], 
res_name_vect='%sAX'%upper(label[i]), sim_vectors=axis_sim_neg, 
res_num=res_num+1, origin=cdp.pivot, scale=size)
+                if neg_cone:
+                    res_num = generate_vector_residues(mol=mol_neg, 
vector=axes_neg[:, i], atom_name='%s-ax'%label[i], 
res_name_vect='%sAX'%upper(label[i]), sim_vectors=axis_sim_neg, 
res_num=res_num+1, origin=cdp.pivot, scale=size)
 
 
         # The cone object.
@@ -372,7 +374,7 @@
             create_cone_pdb(mol=mol, cone=cone, start_res=mol.res_num[-1]+1, 
apex=cdp.pivot, R=R_pos, inc=inc, distribution='regular')
 
             # The negative.
-            if cdp.model not in ['pseudo-ellipse', 'pseudo-ellipse, 
torsionless', 'pseudo-ellipse, free rotor']:
+            if neg_cone:
                 create_cone_pdb(mol=mol_neg, cone=cone, 
start_res=mol_neg.res_num[-1]+1, apex=cdp.pivot, R=R_neg, inc=inc, 
distribution='regular')