r25983 - /branches/frame_order_cleanup/lib/frame_order/simulation.py -- September 23, 2014 - 20:09

Author: bugman
Date: Tue Sep 23 20:09:49 2014
New Revision: 25983

URL: http://svn.gna.org/viewcvs/relax?rev=25983&view=rev
Log:
Updated the lib.frame_order.simulation.brownian() function.

This now uses the internal structural object selection object logic - the 
selection() method is
called to obtain the Internal_selection object, and this is then passed into 
the rotation() method.


Modified:
    branches/frame_order_cleanup/lib/frame_order/simulation.py

Modified: branches/frame_order_cleanup/lib/frame_order/simulation.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/lib/frame_order/simulation.py?rev=25983&r1=25982&r2=25983&view=diff
==============================================================================
--- branches/frame_order_cleanup/lib/frame_order/simulation.py  (original)
+++ branches/frame_order_cleanup/lib/frame_order/simulation.py  Tue Sep 23 
20:09:49 2014
@@ -67,6 +67,9 @@
     # Set the model number.
     structure.set_model(model_orig=None, model_new=1)
 
+    # Generate the internal structural selection object.
+    selection = structure.selection(atom_id)
+
     # The initial states and motional limits.
     num_states = len(pivot)
     states = zeros((num_states, 3, 3), float64)
@@ -196,7 +199,7 @@
 
             # Rotate the model.
             for i in range(num_states):
-                structure.rotate(R=states[i], origin=pivot[i], 
model=current_snapshot, atom_id=atom_id)
+                structure.rotate(R=states[i], origin=pivot[i], 
model=current_snapshot, selection=selection)
 
             # Reset the step counter.
             step = 0