r18572 - /branches/frame_order_testing/specific_fns/frame_order.py -- February 25, 2013 - 14:13

Author: bugman
Date: Mon Feb 25 14:13:04 2013
New Revision: 18572

URL: http://svn.gna.org/viewcvs/relax?rev=18572&view=rev
Log:
Fix for the assembly of atomic positions for the frame order analysis.

This is for the _minimise_setup_atomic_pos() method.  Previously the warning 
"RelaxWarning:
Averaging the 1 atomic positions for the PCS for the spin 'x'" was being 
given if a single atomic
position was found.


Modified:
    branches/frame_order_testing/specific_fns/frame_order.py

Modified: branches/frame_order_testing/specific_fns/frame_order.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/frame_order_testing/specific_fns/frame_order.py?rev=18572&r1=18571&r2=18572&view=diff
==============================================================================
--- branches/frame_order_testing/specific_fns/frame_order.py (original)
+++ branches/frame_order_testing/specific_fns/frame_order.py Mon Feb 25 
14:13:04 2013
@@ -645,6 +645,10 @@
 
             # A single atomic position.
             if spin.pos.shape == (3,):
+                atomic_pos.append(spin.pos)
+
+            # A single model (rank-2 array of a single position).
+            elif spin.pos.shape == (1, 3):
                 atomic_pos.append(spin.pos[0])
 
             # Average multiple atomic positions.