Author: bugman
Date: Fri Feb 20 09:35:07 2015
New Revision: 27687
URL: http://svn.gna.org/viewcvs/relax?rev=27687&view=rev
Log:
Fix for bug #23294 (https://gna.org/bugs/?23294).
This is the automatic merging of PDB molecules resulting in an IndexError. Now
if only a single
molecule name is supplied, this will be used for all molecules in the PDB file.
The result is that
the structural data will all be automatically merged into a single molecule.
This merging is
communicated to the user via the current printouts.
Modified:
trunk/lib/structure/internal/object.py
Modified: trunk/lib/structure/internal/object.py
URL:
http://svn.gna.org/viewcvs/relax/trunk/lib/structure/internal/object.py?rev=27687&r1=27686&r2=27687&view=diff
==============================================================================
--- trunk/lib/structure/internal/object.py (original)
+++ trunk/lib/structure/internal/object.py Fri Feb 20 09:35:07 2015
@@ -2082,7 +2082,15 @@
# Set the target molecule name.
if set_mol_name:
- new_mol_name.append(set_mol_name[mol_index])
+ # Single name.
+ if len(set_mol_name) == 1:
+ new_mol_name.append(set_mol_name[0])
+
+ # Multiple names.
+ else:
+ new_mol_name.append(set_mol_name[mol_index])
+
+ # Auto-generated molecule name.
else:
# Number of structures already present for the model.
num_struct = 0
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