<
robert.fenwick@irbbarcelona.org> wrote:
> It would be great if you could try this out.
>
> The files that I sent yesterday should work the pdbs have the
> extension .fit. The code should run. The input fitting file is
> saxs.dat
>
> Bryn
>
> Sent from my iPod
>
> On 12/12/2010, at 20:45, Dina Schneidman <
duhovka@gmail.com> wrote:
>
>> 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
>> <
robert.fenwick@irbbarcelona.org> 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
>>>
robert.fenwick@irbbarcelona.org
>>> 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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>>>
>>
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