it looks fine to me. I can look at your file, but the problem is probably not there. Can you try to minimize your code to a small unit test that fails?
On Wed, Nov 30, 2016 at 8:51 PM, Josh Bullock jma.bullock@gmail.com wrote:
> foxs works fine. > > test_saxs_restraint.py gives assertion errors: > > >> FAIL: test_SAXSRestraint (__main__.Tests) >> ---------------------------------------------------------------------- >> Traceback (most recent call last): >> File "test_saxs_restraint.py", line 41, in test_SAXSRestraint >> self.assertAlmostEqual(saxs_rest.evaluate(), 0.107, delta = 0.01) >> AssertionError: 21.697142074172216 != 0.107 within 0.01 delta >> >> ====================================================================== >> FAIL: test_SAXSRestraint_residue (__main__.Tests) >> ---------------------------------------------------------------------- >> Traceback (most recent call last): >> File "test_saxs_restraint.py", line 51, in test_SAXSRestraint_residue >> self.assertAlmostEqual(saxs_rest2.evaluate(), 0.491, delta = 0.01) >> AssertionError: 21.832825619163884 != 0.491 within 0.01 delta >> >> ---------------------------------------------------------------------- >> Ran 2 tests in 0.149s >> >> FAILED (failures=2) >> > > but i assume this is because the values being asserted apply to > multi_A.pdb.dat. > > i can send over the .dat file if that's helpful ? > > thanks, > > On 30 November 2016 at 14:44, Dina Schneidman duhovka@gmail.com wrote: > >> try to use your experimental profile in the SAXSRestraint test, >> modules/pmi/test/test_saxs_restraint.py instead of "multi_A.pdb.dat" and >> see if you get the same error message from the test. >> you can also try foxs (with any protein and this profile) to see if your >> profile file format is ok. >> >> On Wed, Nov 30, 2016 at 3:38 PM, Josh Bullock jma.bullock@gmail.com >> wrote: >> >>> okay thanks for the advice. >>> >>> Just trying to get SAXSRestraint working now ... >>> >>> I get the following error: >>> >>>> Profile is not sampled for q = 0.0054794, q_max = 0.5 >>>> You can remove points with q > 0.5 from the experimental profile or >>>> recompute the profile with higher max_q >>>> >>> >>> I'm slightly confused as 0.0054795 < 0.5, and also there are no values >>> in my .dat file above 0.5. Finally, there doesn't seem to be a way to alter >>> the max_q through the pmi module, would i have to go through the C++ ? >>> >>> Thanks, >>> >>> josh >>> >>> _______________________________________________ >>> 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 > >