Author: bugman
Date: Mon Mar 2 11:58:42 2015
New Revision: 27722
URL: http://svn.gna.org/viewcvs/relax?rev=27722&view=rev
Log:
Improvement for the structure.mean user function.
This can now be used to store an averaged structure in an empty data pipe.
Previously structural
data needed to be present in the current data pipe for the user function to
work.
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=27722&r1=27721&r2=27722&view=diff
==============================================================================
--- trunk/pipe_control/structure/main.py (original)
+++ trunk/pipe_control/structure/main.py Mon Mar 2 11:58:42 2015
@@ -396,6 +396,10 @@
# Calculate the mean structure.
struct = mean(coord, axis=0)
+
+ # Place the structural object into the relax data store if needed.
+ if not hasattr(cdp, 'structure'):
+ cdp.structure = Internal()
# Store the data.
cdp.structure.add_coordinates(coord=struct, mol_names=mol_names,
res_names=res_names, res_nums=res_nums, atom_names=atom_names,
elements=elements, set_mol_name=set_mol_name, set_model_num=set_model_num)
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