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Commit 82cab8dd authored by peastman's avatar peastman
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Merge pull request #152 from rmcgibbo/pdbbug 

ATOM lines should be 80 chars
parents 07426283 572160e3
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Showing with 3 additions and 3 deletions
wrappers/python/simtk/openmm/app/pdbfile.py
View file @ 82cab8dd
...@@ -287,11 +287,11 @@ class PDBFile(object): ...@@ -287,11 +287,11 @@ class PDBFile(object):
else: else:
atomName = atom.name atomName = atom.name
coords = positions[posIndex] coords = positions[posIndex]
line = "ATOM %5d %-4s %3s %s%4d %s%s%s 1.00 0.00" % ( line = "ATOM %5d %-4s %3s %s%4d %s%s%s 1.00 0.00 %2s " % (
atomIndex%100000, atomName, resName, chainName, atomIndex%100000, atomName, resName, chainName,
(resIndex+1)%10000, _format_83(coords[0]), (resIndex+1)%10000, _format_83(coords[0]),
_format_83(coords[1]), _format_83(coords[2])) _format_83(coords[1]), _format_83(coords[2]), atom.element.symbol)
assert len(line) == 66, 'Fixed width overflow detected' assert len(line) == 80, 'Fixed width overflow detected'
print >>file, line print >>file, line
posIndex += 1 posIndex += 1
atomIndex += 1 atomIndex += 1
......
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