Merge branch 'pdbbug'

1975b62f · Robert McGibbon · a5e0c8e7 · 4ab13768 · 1975b62f
Commit 1975b62f authored Sep 29, 2013 by Robert McGibbon
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Showing with 3 additions and 3 deletions

wrappers/python/simtk/openmm/app/pdbfile.py wrappers/python/simtk/openmm/app/pdbfile.py +3 -3

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--- a/wrappers/python/simtk/openmm/app/pdbfile.py
+++ b/wrappers/python/simtk/openmm/app/pdbfile.py
@@ -287,11 +287,11 @@ class PDBFile(object):
                    else:
                        atomName = atom.name
                    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,
                        (resIndex+1)%10000, _format_83(coords[0]),
-                        _format_83(coords[1]), _format_83(coords[2]))
-                    assert len(line) == 66, 'Fixed width overflow detected'
+                        _format_83(coords[1]), _format_83(coords[2]), atom.element.symbol)
+                    assert len(line) == 80, 'Fixed width overflow detected'
                    print >>file, line
                    posIndex += 1
                    atomIndex += 1