r27687 - /trunk/lib/structure/internal/object.py -- February 20, 2015 - 09:35

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