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 <> 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
> <> 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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>>
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