Author: bugman
Date: Fri Aug 22 11:20:33 2014
New Revision: 25197
URL: http://svn.gna.org/viewcvs/relax?rev=25197&view=rev
Log:
Fix for bug #22505 (https://gna.org/bugs/?22505).
This is the failure of the structure.create_diff_tensor_pdb user function when
no structural data is
present. The solution was simple - the CoM of the representation is set to the
origin when no
structural data is present, and the check for the presence of data removed.
Modified:
trunk/pipe_control/structure/main.py
Modified: trunk/pipe_control/structure/main.py
URL:
http://svn.gna.org/viewcvs/relax/trunk/pipe_control/structure/main.py?rev=25197&r1=25196&r2=25197&view=diff
==============================================================================
--- trunk/pipe_control/structure/main.py (original)
+++ trunk/pipe_control/structure/main.py Fri Aug 22 11:20:33 2014
@@ -152,7 +152,10 @@
pipes.test()
# Calculate the centre of mass.
- com = pipe_centre_of_mass()
+ if hasattr(cdp, 'structure'):
+ com = pipe_centre_of_mass()
+ else:
+ com = zeros(3, float64)
# Create the structural object.
structure = Internal()
@@ -179,10 +182,6 @@
# Test if the diffusion tensor data is loaded.
if not hasattr(pipe, 'diff_tensor'):
raise RelaxNoTensorError('diffusion')
-
- # Test if a structure has been loaded.
- if not hasattr(cdp, 'structure'):
- raise RelaxNoPdbError
# Add a new structure.
structure.add_molecule(name=mol_names[pipe_index])
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