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)
try to use your experimental profile in the SAXSRestraint test, modules/pmi/test/test_saxs_you can also try foxs (with any protein and this profile) to see if your profile file format is ok.restraint.py instead of "multi_A.pdb.dat" and see if you get the same error message from the test. On Wed, Nov 30, 2016 at 3:38 PM, Josh Bullock <jma.bullock@gmail.com> wrote:______________________________joshThanks,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++ ?I get the following error:okay thanks for the advice.Just trying to get SAXSRestraint working now ...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_________________
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