Numerical discrepancy

[htal2]

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?

[locsmith]

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?

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Reply to this email directly or view it on GitHub
#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

email: garyt@bmb.leeds.ac.uk Fax +44-113-3431935