r23355 - /branches/frame_order_cleanup/specific_analyses/frame_order/optimisation.py -- May 22, 2014 - 18:46

Author: bugman
Date: Thu May 22 18:46:51 2014
New Revision: 23355

URL: http://svn.gna.org/viewcvs/relax?rev=23355&view=rev
Log:
The average domain rotation centroid is printed out when setting up the frame 
order target functions.

This is to help the user understand what is happening in the analysis.


Modified:
    branches/frame_order_cleanup/specific_analyses/frame_order/optimisation.py

Modified: 
branches/frame_order_cleanup/specific_analyses/frame_order/optimisation.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/specific_analyses/frame_order/optimisation.py?rev=23355&r1=23354&r2=23355&view=diff
==============================================================================
--- 
branches/frame_order_cleanup/specific_analyses/frame_order/optimisation.py  
(original)
+++ 
branches/frame_order_cleanup/specific_analyses/frame_order/optimisation.py  
Thu May 22 18:46:51 2014
@@ -672,6 +672,11 @@
     if not hasattr(cdp, 'num_int_pts'):
         cdp.num_int_pts = 200000
 
+    # The centre of mass of the moving domain - to use as the centroid for 
the average domain position rotation.
+    ave_pos_pivot = pipe_centre_of_mass(atom_id=domain_moving(), verbosity=0)
+    if verbosity:
+        print("The average domain rotation centroid, taken as the CoM of all 
spins loaded for the moving domain, is at:\n    %s" % list(ave_pos_pivot))
+
     # The centre of mass, for use in the rotor models.
     com = None
     if cdp.model in ['rotor', 'double rotor']:
@@ -682,9 +687,6 @@
         # Printout.
         if verbosity:
             print("The centre of mass reference coordinate for the rotor 
models is at:\n    %s" % list(com))
-
-    # The centre of mass of the moving domain - to use as the centroid for 
the average domain position rotation.
-    ave_pos_pivot = pipe_centre_of_mass(atom_id=domain_moving(), verbosity=0)
 
     # Print outs.
     if sim_index == None: