locsmith
commented
10 years ago On 10/04/2013 10:17 AM, htal2 wrote:
I tested the code with the command bin/xplor -py src/test/test_xcamshift_ensemble_gb3.py -num_threads 2
and I got the following error message
FAIL: test_shift_averaging_identical_structures
(test_xcamshift_ensemble_gb3.TestXcamshiftEnsembleGB3)Traceback (most recent call last): File "/import/bc2/home/guest/grzesiek/leung/software/xcamshift/xcamshift/src/test/test_xcamshift_ensemble_gb3.py", line 93, in test_shift_averaging_identical_structures self.assertAlmostEqual(energy, gb3_10_steps.gb3_energies[0][TOTAL_ENERGY], places = 0) AssertionError: 549094.1875 != 549088.13600000006 within 0 places
Is the difference significant?
— Reply to this email directly or view it on GitHub https://github.com/locsmith/xcamshift/issues/45.
I think it looks a bit big, I will send you some code to list the chemical shift so we can try and track where the changes come from if that is ok...
Dr Gary Thompson [Leeds Biological NMR Facility]
Astbury Centre for Structural Molecular Biology, University of Leeds, Leeds, LS2 9JT, West-Yorkshire, UK Tel. +44-113-3433024
I tested the code with the command bin/xplor -py src/test/test_xcamshift_ensemble_gb3.py -num_threads 2
and I got the following error message
FAIL: test_shift_averaging_identical_structures
(test_xcamshift_ensemble_gb3.TestXcamshiftEnsembleGB3)
Traceback (most recent call last): File "/import/bc2/home/guest/grzesiek/leung/software/xcamshift/xcamshift/src/test/test_xcamshift_ensemble_gb3.py", line 93, in test_shift_averaging_identical_structures self.assertAlmostEqual(energy, gb3_10_steps.gb3_energies[0][TOTAL_ENERGY], places = 0) AssertionError: 549094.1875 != 549088.13600000006 within 0 places
Is the difference significant?