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: _______________________________________________ relax (http://www.nmr-relax.com) This is the relax-commits mailing list relax-commits@gna.org To unsubscribe from this list, get a password reminder, or change your subscription options, visit the list information page at https://mail.gna.org/listinfo/relax-commits