r11679 - /1.3/test_suite/system_tests/diffusion_tensor.py -- November 18, 2010 - 17:08

Author: bugman
Date: Thu Nov 18 17:08:23 2010
New Revision: 11679

URL: http://svn.gna.org/viewcvs/relax?rev=11679&view=rev
Log:
The tensor is first twisted before rotating to PDB frame in the spheroid 
diffusion tensor system tests.

The twisting rotation was not being correctly performed.


Modified:
    1.3/test_suite/system_tests/diffusion_tensor.py

Modified: 1.3/test_suite/system_tests/diffusion_tensor.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/test_suite/system_tests/diffusion_tensor.py?rev=11679&r1=11678&r2=11679&view=diff
==============================================================================
--- 1.3/test_suite/system_tests/diffusion_tensor.py (original)
+++ 1.3/test_suite/system_tests/diffusion_tensor.py Thu Nov 18 17:08:23 2010
@@ -293,13 +293,13 @@
         D_prime[1, 1] = Dy
         D_prime[2, 2] = Dz
 
-        # The tensor in the PDB frame.
-        D = dot(transpose(R), dot(D_prime, R))
-
         # Rotate a little about the unique axis!
         twist = zeros((3, 3), float64)
-        axis_angle_to_R(diff_axis, 0.3, twist)
-        D = dot(transpose(twist), dot(D, twist))
+        axis_angle_to_R(axis, 0.3, twist)
+        D = dot(twist, dot(D_prime, transpose(twist)))
+
+        # The tensor in the PDB frame.
+        D = dot(R, dot(D, transpose(R)))
 
         # Return the data.
         return tm, Dx, Dy, Dz, Diso, Da, Dratio, D, D_prime, R