r18619 - /branches/frame_order_testing/maths_fns/frame_order/__init__.py -- March 04, 2013 - 16:33

Author: bugman
Date: Mon Mar  4 16:33:41 2013
New Revision: 18619

URL: http://svn.gna.org/viewcvs/relax?rev=18619&view=rev
Log:
Fix for the calc_vectors() frame order target function method.

As the rotation occurs first, the centroid must not be displaced.


Modified:
    branches/frame_order_testing/maths_fns/frame_order/__init__.py

Modified: branches/frame_order_testing/maths_fns/frame_order/__init__.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/frame_order_testing/maths_fns/frame_order/__init__.py?rev=18619&r1=18618&r2=18619&view=diff
==============================================================================
--- branches/frame_order_testing/maths_fns/frame_order/__init__.py (original)
+++ branches/frame_order_testing/maths_fns/frame_order/__init__.py Mon Mar  4 
16:33:41 2013
@@ -1948,9 +1948,6 @@
         @type RT_ave:       numpy rank-2, 3D array
         """
 
-        # Centroid translation.
-        centroid = self.centroid + self._translation_vector
-
         # The pivot to atom vectors.
         for j in range(self.num_spins):
             # The lanthanide to pivot vector.
@@ -1958,10 +1955,10 @@
                 self.r_ln_pivot[:, j] = pivot - self.paramag_centre
 
             # Rotate then translate the atomic positions, then calculate the 
pivot to atom vector.
-            self.r_pivot_atom[:, j] = dot(R_ave, self.atomic_pos[j] - 
centroid) + centroid
+            self.r_pivot_atom[:, j] = dot(R_ave, self.atomic_pos[j] - 
self.centroid) + self.centroid
             self.r_pivot_atom[:, j] += self._translation_vector
             self.r_pivot_atom[:, j] -= pivot
-            self.r_pivot_atom_rev[:, j] = dot(RT_ave, self.atomic_pos[j] - 
centroid) + centroid
+            self.r_pivot_atom_rev[:, j] = dot(RT_ave, self.atomic_pos[j] - 
self.centroid) + self.centroid
             self.r_pivot_atom_rev[:, j] += self._translation_vector
             self.r_pivot_atom_rev[:, j] -= pivot