Author: bugman
Date: Sat Jan 31 11:39:41 2015
New Revision: 27414
URL: http://svn.gna.org/viewcvs/relax?rev=27414&view=rev
Log:
Updated the structure.rmsd user function for the changed atomic assembly logic.
This now uses the assemble_structural_coordinates() function of the
pipe_control.structure.main
module to obtain the common coordinates based on pre-existing sequence
alignments, no-alignment, or
the default of a residue number based alignment.
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=27414&r1=27413&r2=27414&view=diff
==============================================================================
--- trunk/pipe_control/structure/main.py (original)
+++ trunk/pipe_control/structure/main.py Sat Jan 31 11:39:41 2015
@@ -1158,11 +1158,8 @@
# Test if the current data pipe exists.
check_pipe()
- # Assemble the structural objects.
- objects, object_names, pipes = assemble_structural_objects(pipes=pipes,
models=models, molecules=molecules)
-
- # Assemble the atomic coordinates.
- coord, ids = assemble_coord_array(objects=objects,
object_names=object_names, models=models, molecules=molecules, atom_id=atom_id)
+ # Assemble the structural coordinates.
+ coord, ids, mol_names, res_names, res_nums, atom_names, elements =
assemble_structural_coordinates(pipes=pipes, models=models,
molecules=molecules, atom_id=atom_id)
# Calculate the RMSD.
cdp.structure.rmsd = atomic_rmsd(coord, verbosity=1)
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