r26668 - /branches/frame_order_cleanup/specific_analyses/frame_order/geometric.py -- November 20, 2014 - 16:14

Author: bugman
Date: Thu Nov 20 16:14:01 2014
New Revision: 26668

URL: http://svn.gna.org/viewcvs/relax?rev=26668&view=rev
Log:
Fixes for the frame_order.pdb_model user function backend for when no data is 
present.

The pipe_centre_of_mass() function of pipe_control.structure.mass module is 
now called with the
missing_error flag set to False so that the PDB generation can continue with 
the CoM set to [0, 0,
0].


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

Modified: 
branches/frame_order_cleanup/specific_analyses/frame_order/geometric.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/specific_analyses/frame_order/geometric.py?rev=26668&r1=26667&r2=26668&view=diff
==============================================================================
--- branches/frame_order_cleanup/specific_analyses/frame_order/geometric.py   
  (original)
+++ branches/frame_order_cleanup/specific_analyses/frame_order/geometric.py   
  Thu Nov 20 16:14:01 2014
@@ -406,7 +406,7 @@
 
             # Get the CoM of the entire molecule to use as the centre of the 
rotor.
             if cdp.model in [MODEL_ROTOR, MODEL_FREE_ROTOR]:
-                com.append(pipe_centre_of_mass(verbosity=0))
+                com.append(pipe_centre_of_mass(verbosity=0, 
missing_error=False))
             else:
                 com.append(pivot1)
 
@@ -516,7 +516,7 @@
                 euler_to_R_zyz(0.0, cdp.ave_pos_beta_sim[i], 
cdp.ave_pos_gamma_sim[i], R)
             else:
                 euler_to_R_zyz(0.0, cdp.ave_pos_beta, cdp.ave_pos_gamma, R)
-        origin = pipe_centre_of_mass(atom_id=domain_moving(), verbosity=0)
+        origin = pipe_centre_of_mass(atom_id=domain_moving(), verbosity=0, 
missing_error=False)
         structure.rotate(R=R, origin=origin, model=models[i], 
selection=selection)
 
         # Then translate the moving domain.
@@ -736,7 +736,7 @@
     pivot = generate_pivot(order=1, sim_index=sim_index, pdb_limit=True)
 
     # The CoM of the system.
-    com = pipe_centre_of_mass(verbosity=0)
+    com = pipe_centre_of_mass(verbosity=0, missing_error=False)
 
     # The system for the rotor models.
     if cdp.model in [MODEL_ROTOR, MODEL_FREE_ROTOR]: