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
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