Robert,
In case you didn't get my yesterday answer:
you have to run fit_profile function before printing out the profile:
chi = saxs_score.fit_profile(sum_profile)
it will sum up the partial profiles into a single one.
After fit_profile you can write the profile into file
sum_profile.write_SAXS_file('out.dat')
so just move this line to the end of your script.
If you want me to try to run it, please attach your input PDBs.
Dina
On Sun, Dec 12, 2010 at 7:02 AM, Robert Fenwick
<> wrote:
>
> 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
>
>
> 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
>
>
>
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