I am having a bit of a tough time with writing a script and wondered if someone could help.
I have installed the latest nightly builds and am trying to write the following:
I wish to loop over n structures, calculate the summed partial saxs profile. I hope to achieve this using the attached code and example structures.
I think that I should use the add_partial_profiles function, however I can not get it to work the way that I would like. Is there a way to access the values in the predicted saxs profiles using the python interface?
Here is my current code, but it does not work as I would expect.
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R. Bryn Fenwick
Chemistry and Molecular Pharmacology Programme
Institute for Research in Biomedicine (IRB Barcelona)
Parc Científic de Barcelona
Baldiri Reixac 10, 08028 Barcelona, SPAIN
Tel. (+34) 9340 20460