r25842 - /branches/frame_order_cleanup/specific_analyses/frame_order/optimisation.py -- September 14, 2014 - 15:58

Author: bugman
Date: Sun Sep 14 15:58:19 2014
New Revision: 25842

URL: http://svn.gna.org/viewcvs/relax?rev=25842&view=rev
Log:
Fix for the frame order count_sobol_points() function.

The free-rotor isotropic cone model was incorrectly handled, as the cone 
parameter is 'cone_s1' and
not 'cone_theta'.  The order parameter is now converted to angle before 
checking if the Sobol' point
is outside of the cone or not.


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

Modified: 
branches/frame_order_cleanup/specific_analyses/frame_order/optimisation.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/specific_analyses/frame_order/optimisation.py?rev=25842&r1=25841&r2=25842&view=diff
==============================================================================
--- 
branches/frame_order_cleanup/specific_analyses/frame_order/optimisation.py  
(original)
+++ 
branches/frame_order_cleanup/specific_analyses/frame_order/optimisation.py  
Sun Sep 14 15:58:19 2014
@@ -121,6 +121,12 @@
     else:
         cone_sigma_max = cdp.cone_sigma_max
 
+    # The isotropic cone angle.
+    if cdp.model == MODEL_ISO_CONE_FREE_ROTOR:
+        cone_theta = order_parameters.iso_cone_S_to_theta(cdp.cone_s1)
+    else:
+        cone_theta = cdp.cone_theta
+
     # Loop over the Sobol' points to count them.
     count = 0
     for i in range(len(target_fn.sobol_angles)):
@@ -129,7 +135,7 @@
             continue
 
         # Isotropic cones.
-        if not pe and 'theta' in dims and theta[i] > cdp.cone_theta:
+        if not pe and 'theta' in dims and theta[i] > cone_theta:
             continue
 
         # 1st torsion angle.