r27618 - /trunk/pipe_control/structure/main.py -- February 10, 2015 - 13:19

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