r24455 - /branches/frame_order_cleanup/specific_analyses/frame_order/geometric.py -- July 04, 2014 - 12:00

Author: bugman
Date: Fri Jul  4 12:00:51 2014
New Revision: 24455

URL: http://svn.gna.org/viewcvs/relax?rev=24455&view=rev
Log:
Fixes for the MC simulation rotor objects in the frame order geometric 
representation.

The axes of the Monte Carlo simulation rotors objects were being set to the 
original values and not
to the simulation values.


Modified:
    branches/frame_order_cleanup/specific_analyses/frame_order/geometric.py

Modified: 
branches/frame_order_cleanup/specific_analyses/frame_order/geometric.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/specific_analyses/frame_order/geometric.py?rev=24455&r1=24454&r2=24455&view=diff
==============================================================================
--- branches/frame_order_cleanup/specific_analyses/frame_order/geometric.py   
  (original)
+++ branches/frame_order_cleanup/specific_analyses/frame_order/geometric.py   
  Fri Jul  4 12:00:51 2014
@@ -438,10 +438,10 @@
             if cdp.model in ['free rotor', 'iso cone, free rotor', 
'pseudo-ellipse, free rotor']:
                 rotor_angle.append(pi)
             else:
-                if sim_indices[i] == None:
+                if sims:
+                    
rotor_angle.append(cdp.cone_sigma_max_sim[sim_indices[i]])
+                else:
                     rotor_angle.append(cdp.cone_sigma_max)
-                else:
-                    
rotor_angle.append(cdp.cone_sigma_max_sim[sim_indices[i]])
 
             # Get the CoM of the entire molecule to use as the centre of the 
rotor.
             if cdp.model in ['rotor', 'free rotor']:
@@ -451,11 +451,20 @@
 
             # Generate the rotor axis.
             if cdp.model in ['rotor', 'free rotor']:
-                axis.append(create_rotor_axis_alpha(alpha=cdp.axis_alpha, 
pivot=pivot1, point=com[i]))
+                if sims:
+                    
axis.append(create_rotor_axis_alpha(alpha=cdp.axis_alpha_sim[sim_indices[i]], 
pivot=pivot1, point=com[i]))
+                else:
+                    
axis.append(create_rotor_axis_alpha(alpha=cdp.axis_alpha, pivot=pivot1, 
point=com[i]))
             elif cdp.model in ['iso cone', 'iso cone, free rotor']:
-                
axis.append(create_rotor_axis_spherical(theta=cdp.axis_theta, 
phi=cdp.axis_phi))
-            else:
-                axis.append(create_rotor_axis_euler(alpha=cdp.eigen_alpha, 
beta=cdp.eigen_beta, gamma=cdp.eigen_gamma))
+                if sims:
+                    
axis.append(create_rotor_axis_spherical(theta=cdp.axis_theta_sim[sim_indices[i]],
 phi=cdp.axis_phi_sim[sim_indices[i]]))
+                else:
+                    
axis.append(create_rotor_axis_spherical(theta=cdp.axis_theta, 
phi=cdp.axis_phi))
+            else:
+                if sims:
+                    
axis.append(create_rotor_axis_euler(alpha=cdp.eigen_alpha_sim[sim_indices[i]],
 beta=cdp.eigen_beta_sim[sim_indices[i]], 
gamma=cdp.eigen_gamma_sim[sim_indices[i]]))
+                else:
+                    
axis.append(create_rotor_axis_euler(alpha=cdp.eigen_alpha, 
beta=cdp.eigen_beta, gamma=cdp.eigen_gamma))
 
             # The size of the rotor, taking the 30 Angstrom cone 
representation into account.
             if cdp.model in ['rotor', 'free rotor']:
@@ -484,12 +493,12 @@
         # The double rotor models.
         elif cdp.model in ['double rotor']:
             # Add both rotor angles (the 2nd must come first).
-            if sim_indices[i] == None:
+            if sims:
+                rotor_angle.append(cdp.cone_sigma_max_2_sim[sim_indices[i]])
+                rotor_angle.append(cdp.cone_sigma_max_sim[sim_indices[i]])
+            else:
                 rotor_angle.append(cdp.cone_sigma_max_2)
                 rotor_angle.append(cdp.cone_sigma_max)
-            else:
-                rotor_angle.append(cdp.cone_sigma_max_2_sim[sim_indices[i]])
-                rotor_angle.append(cdp.cone_sigma_max_sim[sim_indices[i]])
 
             # Set the com to the pivot points.
             com.append(pivot2)
@@ -497,7 +506,10 @@
 
             # Generate the eigenframe of the motion.
             frame = zeros((3, 3), float64)
-            euler_to_R_zyz(cdp.eigen_alpha, cdp.eigen_beta, cdp.eigen_gamma, 
frame)
+            if sims:
+                euler_to_R_zyz(cdp.eigen_alpha_sim[sim_indices[i]], 
cdp.eigen_beta_sim[sim_indices[i]], cdp.eigen_gamma_sim[sim_indices[i]], 
frame)
+            else:
+                euler_to_R_zyz(cdp.eigen_alpha, cdp.eigen_beta, 
cdp.eigen_gamma, frame)
 
             # Add the x and y axes.
             axis.append(frame[:, 0])