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)