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locsmith / xcamshift

xcamshift - a port of the camshift chemical shift force-field for xplor-nih
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ERROR: test_shift_averaging_identical_structures (test_xcamshift_ensemble_gb3.TestXcamshiftEnsembleGB3) #44

Closed htal2 closed 10 years ago

htal2 commented 11 years ago

I was running test_xcamshift_ensemble_gb3.py and got the following error message:

ERROR: 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 78, in setUp self._clear_caches() File "/import/bc2/home/guest/grzesiek/leung/software/xcamshift/xcamshift/src/test/test_xcamshift_ensemble_gb3.py", line 73, in _clear_caches Segment_Manager.reset_segment_manager() TypeError: reset_segment_manager() takes no arguments (1 given)

locsmith commented 11 years ago

its is not clear which revision caused this problem, it currently works correctly on my i686 installation. Can you provide a revision id.

htal2 commented 11 years ago

The version I was testing was commit 92402d79a4e00f576c2b459015d537bdca891a53.

htal2 commented 11 years ago

I have recompiled the code again and now it seems that the error message has disappeared. I guess I did not install xcamshift properly in the first place. There are still some numerical errors though.

locsmith commented 10 years ago

thanks as we discussed the numerical errors should be put in a separate bug ticket (thank you)

locsmith commented 10 years ago

thanks as we discussed the numerical errors should be put in a separate bug ticket (thank you)