Hi, 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. Bryn |
Attachment:
test.tgz
Description: Binary data
R. Bryn Fenwick Post-doctoral fellow 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 |