As I said, if you print the profile after fitting, everything works. I attached the modified script.
Dina
On Sun, Dec 12, 2010 at 3:21 PM, Robert Brynmor Fenwick 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 >>> >>> >>> >>> _______________________________________________ >>> 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 > > _______________________________________________ > IMP-users mailing list > IMP-users@salilab.org > https://salilab.org/mailman/listinfo/imp-users >