r7677 - /1.3/generic_fns/diffusion_tensor.py -- October 12, 2008 - 19:59

Author: bugman
Date: Sun Oct 12 19:59:03 2008
New Revision: 7677

URL: http://svn.gna.org/viewcvs/relax?rev=7677&view=rev
Log:
Important bug fix!!

The theta angle of the spheroidal diffusion tensor was being improperly 
wrapped between 0 and pi.
This was causing the glide reflection symmetry to be broken, hence the tensor 
was incorrect.  The
result would be longer optimisation times for the spheroid tensors and more 
iterations than
necessary in the full_analysis.py script.


Modified:
    1.3/generic_fns/diffusion_tensor.py

Modified: 1.3/generic_fns/diffusion_tensor.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/generic_fns/diffusion_tensor.py?rev=7677&r1=7676&r2=7677&view=diff
==============================================================================
--- 1.3/generic_fns/diffusion_tensor.py (original)
+++ 1.3/generic_fns/diffusion_tensor.py Sun Oct 12 19:59:03 2008
@@ -423,12 +423,12 @@
 
         # Normal value.
         if sim_index == None:
-            cdp.diff_tensor.theta = wrap_angles(theta, 0.0, pi)
+            cdp.diff_tensor.theta = wrap_angles(theta, 0.0, 2.0*pi)
             cdp.diff_tensor.phi = wrap_angles(phi, 0.0, 2.0*pi)
 
         # Simulated theta and phi values.
         else:
-            cdp.diff_tensor.theta_sim[sim_index] = wrap_angles(theta_sim, 
theta - pi/2.0, theta + pi/2.0)
+            cdp.diff_tensor.theta_sim[sim_index] = wrap_angles(theta_sim, 
theta - pi, theta + pi)
             cdp.diff_tensor.phi_sim[sim_index]   = wrap_angles(phi_sim, phi 
- pi, phi + pi)
 
     # Ellipsoid.