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Commit a1b2641c authored by peastman's avatar peastman
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Merge pull request #483 from swails/fix_charmm_psf 

Fix residue assignment in PSF parser
parents 18564ab5 94398fe7
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wrappers/python/simtk/openmm/app/internal/charmm/topologyobjects.py
View file @ a1b2641c
...@@ -421,8 +421,10 @@ class ResidueList(list): ...@@ -421,8 +421,10 @@ class ResidueList(list):
if self._last_residue is None: if self._last_residue is None:
res = self._last_residue = Residue(resname, resnum) res = self._last_residue = Residue(resname, resnum)
list.append(self, res) list.append(self, res)
elif self._last_residue != (resname, resnum): elif (self._last_residue != (resname, resnum) or
if self._last_residue.idx == resnum: system != self._last_residue.system):
if (self._last_residue.idx == resnum and
system == self._last_residue.system):
lresname = self._last_residue.resname lresname = self._last_residue.resname
warnings.warn('Residue %d split into separate residues %s ' warnings.warn('Residue %d split into separate residues %s '
'and %s' % (resnum, lresname, resname), 'and %s' % (resnum, lresname, resname),
......
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