Author: bugman
Date: Sun Nov 9 17:47:14 2014
New Revision: 26469
URL: http://svn.gna.org/viewcvs/relax?rev=26469&view=rev
Log:
Added support for the double rotor model to the frame order matrix element
simulation script.
The double rotation is constructed in the new rotation_double_xy_axes() method,
and the checks for
the violation of the two torsion angles in the inside_double_rotor() method.
In the main loop, the
theta, phi and sigma angles correspond to sigma1, sigma2, and nothing.
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=26469&r1=26468&r2=26469&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 17:47:14 2014
@@ -24,7 +24,8 @@
#MODEL = 'iso_cone_free_rotor'
#MODEL = 'pseudo-ellipse'
#MODEL = 'pseudo-ellipse_torsionless'
-MODEL = 'pseudo-ellipse_free_rotor'
+#MODEL = 'pseudo-ellipse_free_rotor'
+MODEL = 'double_rotor'
#MODEL_TEXT = 'Rotor frame order model'
#MODEL_TEXT = 'Free rotor frame order model'
#MODEL_TEXT = 'Isotropic cone frame order model'
@@ -32,10 +33,11 @@
#MODEL_TEXT = 'Free rotor isotropic cone frame order model'
#MODEL_TEXT = 'Pseudo-ellipse frame order model'
#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'
+#MODEL_TEXT = 'Free rotor pseudo-ellipse frame order model'
+MODEL_TEXT = 'Double rotor frame order model'
+SAMPLE_SIZE = 1000000
+TAG = 'in_frame'
+#TAG = 'out_of_frame'
#TAG = 'axis2_1_3'
# Angular restrictions.
@@ -43,7 +45,7 @@
THETA_Y = 3 * pi / 8
THETA_Z = pi / 6
INC = 18
-VAR = 'Y'
+VAR = 'X'
# The frame order eigenframe - I.
if TAG == 'in_frame':
@@ -135,6 +137,9 @@
self.inside = self.inside_pseudo_ellipse
self.rotation = self.rotation_hypersphere
self.torsion_check = False
+ elif MODEL == 'double_rotor':
+ self.inside = self.inside_double_rotor
+ self.rotation = self.rotation_double_xy_axes
else:
raise RelaxError("Unknown model '%s'." % MODEL)
@@ -198,13 +203,32 @@
# Init the rotation matrix.
self.rot = zeros((3, 3), float64)
+ self.rot2 = zeros((3, 3), float64)
# Some data arrays.
self.full = zeros(INC)
self.count = zeros(INC)
# Axes.
+ self.x_axis = array([1, 0, 0], float64)
+ self.y_axis = array([0, 1, 0], float64)
self.z_axis = array([0, 0, 1], float64)
+
+
+ def inside_double_rotor(self, i=None, theta=None, phi=None, sigma=None,
max_theta_x=None, max_theta_y=None, max_theta_z=None):
+ """Determine if the frame is inside the limits."""
+
+ # Alias the angles.
+ sigma1, sigma2 = theta, phi
+
+ # Check for torsion angle violations.
+ if sigma1 < -max_theta_y or sigma1 > max_theta_y:
+ return False
+ if sigma2 < -max_theta_x or sigma2 > max_theta_x:
+ return False
+
+ # Inside.
+ return True
def inside_free_rotor(self, i=None, theta=None, phi=None, sigma=None,
max_theta_x=None, max_theta_y=None, max_theta_z=None):
@@ -269,6 +293,27 @@
return THETA_X, theta, THETA_Z
elif VAR == 'Z':
return THETA_X, THETA_Y, theta
+
+
+ def rotation_double_xy_axes(self):
+ """Random double rotation around the x- and y-axes and return of
torsion-tilt angles"""
+
+ # First a random angle between -pi and pi for the y-axis.
+ sigma1 = uniform(-pi, pi)
+ axis_angle_to_R(self.y_axis, sigma1, self.rot)
+
+ # Second a random angle between -pi and pi for the x-axis.
+ sigma2 = uniform(-pi, pi)
+ axis_angle_to_R(self.x_axis, sigma2, self.rot2)
+
+ # Construct the frame.
+ frame = dot(self.rot2, self.rot)
+
+ # Rotate the frame.
+ self.rot = dot(EIG_FRAME, dot(frame, self.eig_frame_T))
+
+ # Return the two torsion angles, and zero.
+ return sigma1, sigma2, 0.0
def rotation_hypersphere(self):
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