r24313 - /branches/frame_order_cleanup/target_functions/frame_order.py -- June 25, 2014 - 10:32

Author: bugman
Date: Wed Jun 25 10:32:07 2014
New Revision: 24313

URL: http://svn.gna.org/viewcvs/relax?rev=24313&view=rev
Log:
Reverted r24312 as the reverse vector data structure must exist in all cases.

The command used was:
svn merge -r24312:r24311 .

.....
  r24312 | bugman | 2014-06-25 10:27:03 +0200 (Wed, 25 Jun 2014) | 6 lines
  Changed paths:
     M /branches/frame_order_cleanup/target_functions/frame_order.py
  
  The pivot to atom vectors, and the reverse vectors, are no longer set up in 
the __init__() method.
  
  This is for the frame order target functions.  The structures are generated 
in the calc_vectors()
  method via a dot product, and hence do not need to be initialised.
.....


Modified:
    branches/frame_order_cleanup/target_functions/frame_order.py

Modified: branches/frame_order_cleanup/target_functions/frame_order.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/target_functions/frame_order.py?rev=24313&r1=24312&r2=24313&view=diff
==============================================================================
--- branches/frame_order_cleanup/target_functions/frame_order.py        
(original)
+++ branches/frame_order_cleanup/target_functions/frame_order.py        Wed 
Jun 25 10:32:07 2014
@@ -271,6 +271,8 @@
             self.paramag_unit_vect = zeros(atomic_pos.shape, float64)
             self.paramag_dist = zeros(self.num_spins, float64)
             self.pcs_const = zeros((self.num_align, self.num_spins), float64)
+            self.r_pivot_atom = zeros((self.num_spins, 3), float32)
+            self.r_pivot_atom_rev = zeros((self.num_spins, 3), float32)
             self.r_ln_pivot = self.pivot - self.paramag_centre
 
             # Set up the paramagnetic constant (without the interatomic 
distance and in Angstrom units).
@@ -1153,14 +1155,14 @@
         vect = self.atomic_pos - self.ave_pos_pivot
 
         # Rotate then translate the atomic positions, then calculate the 
pivot to atom vector.
-        self.r_pivot_atom = dot(vect, RT_ave)
+        self.r_pivot_atom[:] = dot(vect, RT_ave)
         add(self.r_pivot_atom, self.ave_pos_pivot, self.r_pivot_atom)
         add(self.r_pivot_atom, self._translation_vector, self.r_pivot_atom)
         subtract(self.r_pivot_atom, pivot, self.r_pivot_atom)
 
         # And the reverse vectors.
         if min(self.full_in_ref_frame) == 0:
-            self.r_pivot_atom_rev = dot(vect, R_ave)
+            self.r_pivot_atom_rev[:] = dot(vect, R_ave)
             add(self.r_pivot_atom_rev, self.ave_pos_pivot, 
self.r_pivot_atom_rev)
             add(self.r_pivot_atom_rev, self._translation_vector, 
self.r_pivot_atom_rev)
             subtract(self.r_pivot_atom_rev, pivot, self.r_pivot_atom_rev)