Author: bugman Date: Tue Feb 10 13:19:26 2015 New Revision: 27618 URL: http://svn.gna.org/viewcvs/relax?rev=27618&view=rev Log: Fixes for the pipe_control.structure.main.assemble_structural_coordinates() function.
The function will now raise a RelaxError if no structural data matching the atom ID can be found. The problem was uncovered by the Structure.test_atomic_fluctuations_no_match system test. The fix affects the structure.atomic_fluctuations, structure.displacement, structure.find_pivot, structure.rmsd, structure.superimpose, and structure.web_of_motion user functions. Modified: trunk/pipe_control/structure/main.py Modified: trunk/pipe_control/structure/main.py URL: http://svn.gna.org/viewcvs/relax/trunk/pipe_control/structure/main.py?rev=27618&r1=27617&r2=27618&view=diff ============================================================================== --- trunk/pipe_control/structure/main.py (original) +++ trunk/pipe_control/structure/main.py Tue Feb 10 13:19:26 2015 @@ -131,6 +131,10 @@ # Assemble the atomic coordinates of all molecules. ids, object_id_list, model_list, molecule_list, atom_pos, mol_names, res_names, res_nums, atom_names, elements, one_letter_codes, num_mols = assemble_atomic_coordinates(objects=objects, object_names=object_names, molecules=molecules, models=models, atom_id=atom_id) + + # No data. + if mol_names == []: + raise RelaxError("No structural data matching the atom ID string '%s' can be found." % atom_id) # Are all molecules the same? same_mol = True _______________________________________________ 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