r18936 - /branches/frame_order_testing/specific_fns/frame_order.py -- March 22, 2013 - 10:27

Author: bugman
Date: Fri Mar 22 10:27:16 2013
New Revision: 18936

URL: http://svn.gna.org/viewcvs/relax?rev=18936&view=rev
Log:
Fix for the frame order specific _pdb_geometric_rep() method for the 
pseudo-ellipse.

The axis used for the rotor PDB representation in the pseudo-ellipse needs to 
be taken from the full
frame.  The axis_theta and axis_phi parameters do not exist for this model.


Modified:
    branches/frame_order_testing/specific_fns/frame_order.py

Modified: branches/frame_order_testing/specific_fns/frame_order.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/frame_order_testing/specific_fns/frame_order.py?rev=18936&r1=18935&r2=18936&view=diff
==============================================================================
--- branches/frame_order_testing/specific_fns/frame_order.py (original)
+++ branches/frame_order_testing/specific_fns/frame_order.py Fri Mar 22 
10:27:16 2013
@@ -1050,8 +1050,13 @@
                 rotor_angle = cdp.cone_sigma_max
 
             # Generate the rotor axis.
-            axis = zeros(3, float64)
-            spherical_to_cartesian([1.0, cdp.axis_theta, cdp.axis_phi], axis)
+            if cdp.model in ['rotor', 'free rotor', 'iso cone', 'iso cone, 
free rotor']:
+                axis = zeros(3, float64)
+                spherical_to_cartesian([1.0, cdp.axis_theta, cdp.axis_phi], 
axis)
+            else:
+                axes = zeros((3, 3), float64)
+                euler_to_R_zyz(cdp.eigen_alpha, cdp.eigen_beta, 
cdp.eigen_gamma, axes)
+                axis = axes[:,2]
 
             # Get the CoM of the entire molecule to use as the centre of the 
rotor.
             com = centre_of_mass(verbosity=0)