Can you send me a tar file of some imp code that compiles the python interface and works with the script that you sent previously. I am sorry to bother you, I am getting amazing results from your program but I have had a fatal crash on a machine here that has robbed me of the code that I was using. I have tried various builds and none seem to work.
Regards,
Bryn
On 13 December 2010 20:52, Dina Schneidman dina@salilab.org wrote:
> 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 > > > > _______________________________________________ > IMP-users mailing list > IMP-users@salilab.org > https://salilab.org/mailman/listinfo/imp-users > >