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
_______________________________________________
relax (http://www.nmr-relax.com)
This is the relax-commits mailing list
[email protected]
To unsubscribe from this list, get a password
reminder, or change your subscription options,
visit the list information page at
https://mail.gna.org/listinfo/relax-commits
