Author: bugman Date: Wed Apr 9 14:07:07 2008 New Revision: 5496 URL: http://svn.gna.org/viewcvs/relax?rev=5496&view=rev Log: Bug fix for the ResidueList.add_item() method. Unnumbered residues are allowed if the names are unique. Modified: 1.3/data/mol_res_spin.py Modified: 1.3/data/mol_res_spin.py URL: http://svn.gna.org/viewcvs/relax/1.3/data/mol_res_spin.py?rev=5496&r1=5495&r2=5496&view=diff ============================================================================== --- 1.3/data/mol_res_spin.py (original) +++ 1.3/data/mol_res_spin.py Wed Apr 9 14:07:07 2008 @@ -301,10 +301,18 @@ def add_item(self, res_name=None, res_num=None, select=True): """Append an empty ResidueContainer to the ResidueList.""" - # Test if the residue number already exists. - for i in xrange(len(self)): - if self[i].num == res_num: - raise RelaxError, "The residue number '" + `res_num` + "' already exists in the sequence." + # Test if the residue number (or name if unnumbered) already exists. + for i in xrange(len(self)): + # Residue number has been supplied. + if res_num != None: + if self[i].num == res_num: + raise RelaxError, "The residue number '" + `res_num` + "' already exists in the sequence." + + # No residue numbers. + else: + if self[i].name == res_name: + raise RelaxError, "The unnumbered residue name '" + `res_name` + "' already exists." + # If no residue data exists, replace the empty first residue with this residue. if self.is_empty():