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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