r24316 - /branches/frame_order_cleanup/target_functions/frame_order.py -- June 25, 2014 - 16:41

Author: bugman
Date: Wed Jun 25 16:41:20 2014
New Revision: 24316

URL: http://svn.gna.org/viewcvs/relax?rev=24316&view=rev
Log:
Fix for the frame order target functions for when no PCS data is present.

In this case, the self.pivot structure was being created as an empty array 
rather than a rank-2
array with dimensions 1 and 3.  This was causing the rotor models to fail, as 
this pivot is used to
recreate the rotation axis.


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=24316&r1=24315&r2=24316&view=diff
==============================================================================
--- branches/frame_order_cleanup/target_functions/frame_order.py        
(original)
+++ branches/frame_order_cleanup/target_functions/frame_order.py        Wed 
Jun 25 16:41:20 2014
@@ -179,10 +179,13 @@
             self.num_interatom = len(rdcs[0])
 
         # Create multi-dimensional versions of certain structures for faster 
calculations.
-        self.spin_ones_struct = ones(self.num_spins, float64)
-        self.pivot = outer(self.spin_ones_struct, pivot)
-        self.paramag_centre = outer(self.spin_ones_struct, paramag_centre)
-        self.ave_pos_pivot = outer(self.spin_ones_struct, ave_pos_pivot)
+        if self.pcs_flag:
+            self.spin_ones_struct = ones(self.num_spins, float64)
+            self.pivot = outer(self.spin_ones_struct, pivot)
+            self.paramag_centre = outer(self.spin_ones_struct, 
paramag_centre)
+            self.ave_pos_pivot = outer(self.spin_ones_struct, ave_pos_pivot)
+        else:
+            self.pivot = array([pivot])
 
         # Set up the alignment data.
         for align_index in range(self.num_align):