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 CientÃfic de Barcelona >> Baldiri Reixac 10, 08028 Barcelona, SPAIN >> Tel. (+34) 9340 20460 >> >> >> >> _______________________________________________ >> IMP-users mailing list >> IMP-users@salilab.org >> https://salilab.org/mailman/listinfo/imp-users >> >> > > _______________________________________________ > IMP-users mailing list > IMP-users@salilab.org > https://salilab.org/mailman/listinfo/imp-users