Author: bugman
Date: Thu Dec 11 17:27:20 2014
New Revision: 27095
URL: http://svn.gna.org/viewcvs/relax?rev=27095&view=rev
Log:
Fix for the IDs returned by
lib.structure.internal.coordinates.assemble_coord_array().
The list of unique structure IDs was being incorrectly constructed if multiple
molecules are present
but the molecules argument was not supplied. It would be of a different size
to the coordinate data
structure.
Modified:
trunk/lib/structure/internal/coordinates.py
Modified: trunk/lib/structure/internal/coordinates.py
URL:
http://svn.gna.org/viewcvs/relax/trunk/lib/structure/internal/coordinates.py?rev=27095&r1=27094&r2=27095&view=diff
==============================================================================
--- trunk/lib/structure/internal/coordinates.py (original)
+++ trunk/lib/structure/internal/coordinates.py Thu Dec 11 17:27:20 2014
@@ -77,6 +77,17 @@
# Printout.
print(" Model: %s" % model.num)
+ # Create a new structure ID for all the molecules of this model
(if the molecules argument is not supplied).
+ if molecules == None:
+ if len(object_names) > 1 and num_models > 1:
+ ids.append('%s, model %i' % (object_names[struct_index],
model.num))
+ elif len(object_names) > 1:
+ ids.append('%s' % (object_names[struct_index]))
+ elif num_models > 1:
+ ids.append('model %i' % (model.num))
+ else:
+ ids.append(None)
+
# Extend the lists.
if molecules == None:
atom_ids.append([])
@@ -115,14 +126,15 @@
elements.append({})
# Create a new structure ID.
- if len(object_names) > 1 and num_models > 1:
- ids.append('%s, model %i, %s' %
(object_names[struct_index], model.num, mol_name))
- elif len(object_names) > 1:
- ids.append('%s, %s' % (object_names[struct_index],
mol_name))
- elif num_models > 1:
- ids.append('model %i, %s' % (model.num, mol_name))
- else:
- ids.append('%s' % mol_name)
+ if molecules != None:
+ if len(object_names) > 1 and num_models > 1:
+ ids.append('%s, model %i, %s' %
(object_names[struct_index], model.num, mol_name))
+ elif len(object_names) > 1:
+ ids.append('%s, %s' % (object_names[struct_index],
mol_name))
+ elif num_models > 1:
+ ids.append('model %i, %s' % (model.num, mol_name))
+ else:
+ ids.append('%s' % mol_name)
# A unique identifier.
if molecules != None:
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