r26463 - /branches/frame_order_cleanup/test_suite/shared_data/frame_order/sim_vs_pred_matrix/frame_order_simulate.py

[edward]

Author: bugman
Date: Sun Nov  9 13:28:18 2014
New Revision: 26463

URL: http://svn.gna.org/viewcvs/relax?rev=26463&view=rev
Log:
Added the free rotor pseudo-ellipse model to the frame order matrix element 
simulation script.

This only required the self.torsion_check variable to be set to False.  The 
model uses the
inside_pseudo_ellipse() and rotation_hypersphere() methods.


Modified:
    
branches/frame_order_cleanup/test_suite/shared_data/frame_order/sim_vs_pred_matrix/frame_order_simulate.py

Modified: 
branches/frame_order_cleanup/test_suite/shared_data/frame_order/sim_vs_pred_matrix/frame_order_simulate.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/test_suite/shared_data/frame_order/sim_vs_pred_matrix/frame_order_simulate.py?rev=26463&r1=26462&r2=26463&view=diff
==============================================================================
--- 
branches/frame_order_cleanup/test_suite/shared_data/frame_order/sim_vs_pred_matrix/frame_order_simulate.py
  (original)
+++ 
branches/frame_order_cleanup/test_suite/shared_data/frame_order/sim_vs_pred_matrix/frame_order_simulate.py
  Sun Nov  9 13:28:18 2014
@@ -23,15 +23,17 @@
 #MODEL = 'iso_cone_torsionless'
 #MODEL = 'iso_cone_free_rotor'
 #MODEL = 'pseudo-ellipse'
-MODEL = 'pseudo-ellipse_torsionless'
+#MODEL = 'pseudo-ellipse_torsionless'
+MODEL = 'pseudo-ellipse_free_rotor'
 #MODEL_TEXT = 'Rotor frame order model'
 #MODEL_TEXT = 'Free rotor frame order model'
 #MODEL_TEXT = 'Isotropic cone frame order model'
 #MODEL_TEXT = 'Torsionless isotropic cone frame order model'
 #MODEL_TEXT = 'Free rotor isotropic cone frame order model'
 #MODEL_TEXT = 'Pseudo-ellipse frame order model'
-MODEL_TEXT = 'Torsionless pseudo-ellipse frame order model'
-SAMPLE_SIZE = 1000000
+#MODEL_TEXT = 'Torsionless pseudo-ellipse frame order model'
+MODEL_TEXT = 'Free rotor pseudo-ellipse frame order model'
+SAMPLE_SIZE = 10000
 #TAG = 'in_frame'
 TAG = 'out_of_frame'
 #TAG = 'axis2_1_3'
@@ -129,6 +131,10 @@
         elif MODEL == 'pseudo-ellipse_torsionless':
             self.inside = self.inside_pseudo_ellipse
             self.rotation = self.rotation_hypersphere_torsionless
+        elif MODEL == 'pseudo-ellipse_free_rotor':
+            self.inside = self.inside_pseudo_ellipse
+            self.rotation = self.rotation_hypersphere
+            self.torsion_check = False
         else:
             raise RelaxError("Unknown model '%s'." % MODEL)
 
@@ -227,7 +233,7 @@
         """Determine if the frame is inside the limits."""
 
         # Check for a torsion angle violation.
-        if sigma < -max_theta_z or sigma > max_theta_z:
+        if self.torsion_check and (sigma < -max_theta_z or sigma > 
max_theta_z):
             return False
 
         # Check for a tilt angle violation.


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