r23492 - /trunk/specific_analyses/frame_order/uf.py -- May 28, 2014 - 10:39

Author: bugman
Date: Wed May 28 10:39:21 2014
New Revision: 23492

URL: http://svn.gna.org/viewcvs/relax?rev=23492&view=rev
Log:
Fix for the frame_order.pdb_model user function for the rotor models.

The rotor axis is no longer defined by spherical angles and therefore needs 
to be recreated using
the create_rotor_axis_alpha() rather than create_rotor_axis_spherical() 
function from
lib.frame_order.rotor_axis.


Modified:
    trunk/specific_analyses/frame_order/uf.py

Modified: trunk/specific_analyses/frame_order/uf.py
URL: 
http://svn.gna.org/viewcvs/relax/trunk/specific_analyses/frame_order/uf.py?rev=23492&r1=23491&r2=23492&view=diff
==============================================================================
--- trunk/specific_analyses/frame_order/uf.py   (original)
+++ trunk/specific_analyses/frame_order/uf.py   Wed May 28 10:39:21 2014
@@ -236,7 +236,10 @@
         print("\nGenerating the z-axis system.")
 
         # The axis.
-        axis = create_rotor_axis_spherical(theta=cdp.axis_theta, 
phi=cdp.axis_phi)
+        if cdp.model in ['rotor']:
+            axis = create_rotor_axis_alpha(alpha=cdp.axis_alpha, 
pivot=pivot, point=pivot)
+        else:
+            axis = create_rotor_axis_spherical(theta=cdp.axis_theta, 
phi=cdp.axis_phi)
         print(("Central axis: %s." % axis))
 
         # Rotations and inversions.
@@ -252,7 +255,10 @@
 
             # Fill the structure.
             for i in range(cdp.sim_number):
-                axis_sim[i] = 
create_rotor_axis_spherical(theta=cdp.axis_theta_sim[i], 
phi=cdp.axis_phi_sim[i])
+                if cdp.model in ['rotor']:
+                    axis_sim[i] = 
create_rotor_axis_alpha(alpha=cdp.axis_alpha_sim[i], pivot=pivot, point=pivot)
+                else:
+                    axis_sim[i] = 
create_rotor_axis_spherical(theta=cdp.axis_theta_sim[i], 
phi=cdp.axis_phi_sim[i])
 
             # Inversion.
             axis_sim_pos = axis_sim