Author: bugman
Date: Fri Nov 7 14:17:38 2014
New Revision: 26444
URL: http://svn.gna.org/viewcvs/relax?rev=26444&view=rev
Log:
Added the torsionless isotropic cone model to the frame order matrix element
simulation script.
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=26444&r1=26443&r2=26444&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
Fri Nov 7 14:17:38 2014
@@ -11,7 +11,7 @@
# relax module imports.
from lib.errors import RelaxError
from lib.geometry.angles import wrap_angles
-from lib.geometry.rotations import axis_angle_to_R, R_random_hypersphere,
R_to_euler_zyz
+from lib.geometry.rotations import axis_angle_to_R, R_random_hypersphere,
R_to_euler_zyz, tilt_torsion_to_R
from lib.linear_algebra.kronecker_product import kron_prod
from lib.text.progress import progress_meter
@@ -19,15 +19,17 @@
# Variables.
#MODEL = 'rotor'
#MODEL = 'free_rotor'
-MODEL = 'iso_cone'
+#MODEL = 'iso_cone'
+MODEL = 'iso_cone_torsionless'
#MODEL = 'pseudo-ellipse'
#MODEL_TEXT = 'Rotor frame order model'
#MODEL_TEXT = 'Free-rotor frame order model'
-MODEL_TEXT = 'Isotropic cone frame order model'
+#MODEL_TEXT = 'Isotropic cone frame order model'
+MODEL_TEXT = 'Torsionless isotropic cone frame order model'
#MODEL_TEXT = 'Pseudo-ellipse frame order model'
SAMPLE_SIZE = 1000000
-#TAG = 'in_frame'
-TAG = 'out_of_frame'
+TAG = 'in_frame'
+#TAG = 'out_of_frame'
#TAG = 'axis2_1_3'
# Angular restrictions.
@@ -109,6 +111,9 @@
elif MODEL == 'iso_cone':
self.inside = self.inside_iso_cone
self.rotation = self.rotation_hypersphere
+ elif MODEL == 'iso_cone_torsionless':
+ self.inside = self.inside_iso_cone
+ self.rotation = self.rotation_hypersphere_torsionless
elif MODEL == 'pseudo-ellipse':
self.inside = self.inside_pseudo_ellipse
self.rotation = self.rotation_hypersphere
@@ -265,6 +270,22 @@
phi = wrap_angles(gamma, -pi, pi)
sigma = wrap_angles(alpha + gamma, -pi, pi)
return theta, phi, sigma
+
+
+ def rotation_hypersphere_torsionless(self):
+ """Random rotation using 4D hypersphere point picking and return of
torsion-tilt angles."""
+
+ # Obtain the random torsion-tilt angles from the random hypersphere
method.
+ theta, phi, sigma = self.rotation_hypersphere()
+
+ # Reconstruct a rotation matrix, setting the torsion angle to zero.
+ tilt_torsion_to_R(phi, theta, 0.0, self.rot)
+
+ # Rotate the frame.
+ self.rot = dot(EIG_FRAME, dot(self.rot, self.eig_frame_T))
+
+ # Return the angles.
+ return theta, phi, 0.0
def rotation_z_axis(self):
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