r22056 - /branches/double_rotor/test_suite/shared_data/frame_order/cam/generate_base.py -- January 28, 2014 - 11:23

Author: bugman
Date: Tue Jan 28 11:23:50 2014
New Revision: 22056

URL: http://svn.gna.org/viewcvs/relax?rev=22056&view=rev
Log:
Fixes for the calculation of the frame order matrix in the test data 
generation base script.

The matrix generation now handles multiple modes of motion correctly.  The 
total rotation matrix is
constructed when looping over the modes by using the dot product of the 
individual rotation to the
total, and then this is used to create the outer product, summed over all 
states.


Modified:
    
branches/double_rotor/test_suite/shared_data/frame_order/cam/generate_base.py

Modified: 
branches/double_rotor/test_suite/shared_data/frame_order/cam/generate_base.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/double_rotor/test_suite/shared_data/frame_order/cam/generate_base.py?rev=22056&r1=22055&r2=22056&view=diff
==============================================================================
--- 
branches/double_rotor/test_suite/shared_data/frame_order/cam/generate_base.py 
(original)
+++ 
branches/double_rotor/test_suite/shared_data/frame_order/cam/generate_base.py 
Tue Jan 28 11:23:50 2014
@@ -24,7 +24,7 @@
 
 # Python module imports.
 from math import pi
-from numpy import array, cross, dot, float16, float64, transpose, zeros
+from numpy import array, cross, dot, eye, float16, float64, transpose, zeros
 from numpy.linalg import norm
 from os import getcwd, sep
 import sys
@@ -206,6 +206,9 @@
             # The progress meter.
             self._progress(global_index)
 
+            # Total rotation matrix (for construction of the frame order 
matrix).
+            total_R = eye(3)
+
             # Loop over each motional mode.
             for motion_index in range(self.MODES):
                 # Generate the distribution specific rotation.
@@ -225,18 +228,21 @@
                 a, b, g = R_to_euler_zyz(self.R)
                 rot_file.write('%10.7f %10.7f %10.7f\n' % (a, b, g))
 
-                # The frame order matrix component.
-                self.daeg += kron_prod(self.R, self.R)
-
                 # Rotate the structure for the PDB distribution.
                 if self.DIST_PDB:
                     self.interpreter.structure.rotate(R=self.R, 
origin=self.PIVOT[motion_index], model=global_index+1)
 
+                # Contribution to the total rotation.
+                total_R = dot(self.R, total_R)
+
+            # The frame order matrix component.
+            self.daeg += kron_prod(total_R, total_R)
+
         # Print out.
         sys.stdout.write('\n\n')
 
         # Frame order matrix averaging.
-        self.daeg = self.daeg / self.N
+        self.daeg = self.daeg / self.N**self.MODES
 
         # Write out the frame order matrix.
         file = open(self.save_path+sep+'frame_order_matrix', 'w')