r22524 - /branches/double_rotor/test_suite/system_tests/scripts/frame_order/cam/base_script.py -- March 25, 2014 - 10:00

Author: bugman
Date: Tue Mar 25 10:00:04 2014
New Revision: 22524

URL: http://svn.gna.org/viewcvs/relax?rev=22524&view=rev
Log:
Changes for the convert_rotor() method of the CaM frame order system test 
base script.

The method now sets the alpha angle rather than returning it.  The method now 
also resets the pivot
point to the point on the rotation axis closest to the CoM.


Modified:
    
branches/double_rotor/test_suite/system_tests/scripts/frame_order/cam/base_script.py

Modified: 
branches/double_rotor/test_suite/system_tests/scripts/frame_order/cam/base_script.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/double_rotor/test_suite/system_tests/scripts/frame_order/cam/base_script.py?rev=22524&r1=22523&r2=22524&view=diff
==============================================================================
--- 
branches/double_rotor/test_suite/system_tests/scripts/frame_order/cam/base_script.py
        (original)
+++ 
branches/double_rotor/test_suite/system_tests/scripts/frame_order/cam/base_script.py
        Tue Mar 25 10:00:04 2014
@@ -84,7 +84,7 @@
 
         # Parameter conversions.
         if self.AXIS_THETA != None and self.AXIS_ALPHA == None:
-            self.AXIS_ALPHA = self.convert_rotor(theta=self.AXIS_THETA, 
phi=self.AXIS_PHI, pivot=self.PIVOT, com=self.COM)
+            self.convert_rotor(theta=self.AXIS_THETA, phi=self.AXIS_PHI, 
pivot=self.PIVOT, com=self.COM)
 
         # Alias the user function executor method.
         self._execute_uf = exec_fn
@@ -118,6 +118,9 @@
 
     def convert_rotor(self, theta=None, phi=None, pivot=None, com=None):
         """Convert the rotor axis spherical angles to the axis alpha 
notation.
+
+        The pivot will be shifted to the point on the axis closest to the 
CoM, and the alpha angle set.
+
 
         @keyword theta: The polar spherical angle.
         @type theta:    float
@@ -127,19 +130,17 @@
         @type pivot:    numpy rank-1 3D array
         @keyword com:   The pivot point on the rotation axis.
         @type com:      numpy rank-1 3D array
-        @return:        The axis alpha angle for the system.
-        @rtype:         float
         """
 
         # The axis.
         axis = zeros(3, float64)
         spherical_to_cartesian([1.0, theta, phi], axis)
 
-        # The closest point on the line to the CoM (shift the pivot).
-        new_piv = closest_point_ax(line_pt=pivot, axis=axis, point=com)
+        # Reset the pivot to the closest point on the line to the CoM (shift 
the pivot).
+        self.PIVOT = closest_point_ax(line_pt=pivot, axis=axis, point=com)
 
         # The CoM-pivot unit vector (for the shifted pivot).
-        piv_com = com - new_piv
+        piv_com = com - self.PIVOT
         piv_com = piv_com / norm(piv_com)
 
         # The vector perpendicular to the CoM-pivot vector.
@@ -147,11 +148,8 @@
         perp_vect = cross(piv_com, z_axis)
         perp_vect = perp_vect / norm(perp_vect)
 
-        # The alpha angle (the angle between the perpendicular vector and 
the axis).
-        alpha = vector_angle(axis, perp_vect, piv_com)
-
-        # Return the axis alpha angle.
-        return alpha
+        # Set the alpha angle (the angle between the perpendicular vector 
and the axis).
+        self.AXIS_ALPHA = vector_angle(perp_vect, axis, piv_com)
 
 
     def optimisation(self):