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Commit 84feb016 authored by Peter Eastman's avatar Peter Eastman
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Fixed bug where CONECT records were being parsed incorrectly

parent b8e15090
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wrappers/python/simtk/openmm/app/internal/pdbstructure.py
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...@@ -165,8 +165,8 @@ class PdbStructure(object): ...@@ -165,8 +165,8 @@ class PdbStructure(object):
elif (pdb_line.find("CRYST1") == 0): elif (pdb_line.find("CRYST1") == 0):
self._unit_cell_dimensions = (float(pdb_line[6:15]), float(pdb_line[15:24]), float(pdb_line[24:33]))*unit.angstroms self._unit_cell_dimensions = (float(pdb_line[6:15]), float(pdb_line[15:24]), float(pdb_line[24:33]))*unit.angstroms
elif (pdb_line.find("CONECT") == 0): elif (pdb_line.find("CONECT") == 0):
atoms = [int(pdb_line[7:12])] atoms = [int(pdb_line[6:11])]
for pos in (12,17,22,27): for pos in (11,16,21,26):
try: try:
atoms.append(int(pdb_line[pos:pos+5])) atoms.append(int(pdb_line[pos:pos+5]))
except: except:
......
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