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FragIt / fragit-main

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MFCC order 1 bug #9

Closed foeroyingur closed 10 years ago

foeroyingur commented 10 years ago

Traceback (most recent call last): File "/people/disk2/magnus/programs/python/bin/fragit", line 28, in main() File "/people/disk2/magnus/programs/python/lib/python2.7/site-packages/fragit/cmdline.py", line 170, in main out.writeFile(outfile) File "/people/disk2/magnus/programs/python/lib/python2.7/site-packages/fragit/xyzmfcc.py", line 141, in writeFile ss = self._fragment_xyz( capped_fragment ) File "/people/disk2/magnus/programs/python/lib/python2.7/site-packages/fragit/xyzmfcc.py", line 127, in _fragment_xyz (x,y,z) = calculate_hydrogen_position( heavy_atom, atom ) File "/people/disk2/magnus/programs/python/lib/python2.7/site-packages/fragit/util.py", line 387, in calculate_hydrogen_position alpha = table[heavy.GetAtomicNum()] KeyError: 16