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popolonians / pdb-tools

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bug in pdb_contact.py #10

Open GoogleCodeExporter opened 8 years ago

GoogleCodeExporter commented 8 years ago 
There appears to be a bug in pdb_contact.py code: to compare the distances 
between atoms and the specified cutoff, the distance squared between the atoms 
is compared to the cutoff instead of the cutoff squared (cutoff_sq). It seems 
cutoff_sq was meant to be used in place of cutoff in the line below (and would 
fix the issue).

line 37: if sum([(a[1][i]-t[1][i])**2 for i in range(3)]) < cutoff:

Original issue reported on code.google.com by swlivia...@gmail.com on 11 Jul 2014 at 9:19