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]:
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