r25839 - /branches/frame_order_cleanup/specific_analyses/frame_order/optimisation.py -- September 14, 2014 - 15:44

Author: bugman
Date: Sun Sep 14 15:44:09 2014
New Revision: 25839

URL: http://svn.gna.org/viewcvs/relax?rev=25839&view=rev
Log:
Fix for the frame_order.count_sobol_points user function for the free-rotor 
models.

The torsion angle is now correctly handled as the 3 free-rotor models do not 
have cdp.cone_sigma_max
set.


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=25839&r1=25838&r2=25839&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 15:44:09 2014
@@ -48,7 +48,7 @@
 from specific_analyses.frame_order.checks import check_domain, check_model, 
check_parameters
 from specific_analyses.frame_order.data import base_data_types, 
domain_moving, pivot_fixed, tensor_loop
 from specific_analyses.frame_order.parameters import assemble_param_vector, 
linear_constraints
-from specific_analyses.frame_order.variables import MODEL_DOUBLE_ROTOR, 
MODEL_FREE_ROTOR, MODEL_ISO_CONE, MODEL_ISO_CONE_FREE_ROTOR, 
MODEL_ISO_CONE_TORSIONLESS, MODEL_LIST_PSEUDO_ELLIPSE, MODEL_PSEUDO_ELLIPSE, 
MODEL_PSEUDO_ELLIPSE_FREE_ROTOR, MODEL_PSEUDO_ELLIPSE_TORSIONLESS, 
MODEL_RIGID, MODEL_ROTOR
+from specific_analyses.frame_order.variables import MODEL_DOUBLE_ROTOR, 
MODEL_FREE_ROTOR, MODEL_ISO_CONE, MODEL_ISO_CONE_FREE_ROTOR, 
MODEL_ISO_CONE_TORSIONLESS, MODEL_LIST_FREE_ROTORS, 
MODEL_LIST_PSEUDO_ELLIPSE, MODEL_PSEUDO_ELLIPSE, 
MODEL_PSEUDO_ELLIPSE_FREE_ROTOR, MODEL_PSEUDO_ELLIPSE_TORSIONLESS, 
MODEL_RIGID, MODEL_ROTOR
 from target_functions.frame_order import Frame_order
 
 
@@ -115,6 +115,12 @@
         # Calculate theta_max.
         theta_max = tmax_pseudo_ellipse_array(phi, cdp.cone_theta_x, 
cdp.cone_theta_y)
 
+    # The torsion angle.
+    if cdp.model in MODEL_LIST_FREE_ROTORS:
+        cone_sigma_max = pi
+    else:
+        cone_sigma_max = cdp.cone_sigma_max
+
     # Loop over the Sobol' points to count them.
     count = 0
     for i in range(len(target_fn.sobol_angles)):
@@ -127,7 +133,7 @@
             continue
 
         # 1st torsion angle.
-        if 'sigma' in dims and sigma[i] > cdp.cone_sigma_max:
+        if 'sigma' in dims and sigma[i] > cone_sigma_max:
             continue
 
         # 2nd torsion angle.