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Commit eda1ef2b authored by Jason Swails's avatar Jason Swails
Browse files

Support negative residue numbers in PSF files.

See https://simtk.org/forums/viewtopic.php?f=161&t=6512&p=16820#p16820 for more
information
parent f4339363
...@@ -8,11 +8,10 @@ Structures at Stanford, funded under the NIH Roadmap for Medical Research, ...@@ -8,11 +8,10 @@ Structures at Stanford, funded under the NIH Roadmap for Medical Research,
grant U54 GM072970. See https://simtk.org. This code was originally part of grant U54 GM072970. See https://simtk.org. This code was originally part of
the ParmEd program and was ported for use with OpenMM. the ParmEd program and was ported for use with OpenMM.
Copyright (c) 2014-2015 the Authors Copyright (c) 2014-2016 the Authors
Author: Jason M. Swails Author: Jason M. Swails
Contributors: Contributors:
Date: August 19, 2014
Permission is hereby granted, free of charge, to any person obtaining a Permission is hereby granted, free of charge, to any person obtaining a
copy of this software and associated documentation files (the "Software"), copy of this software and associated documentation files (the "Software"),
...@@ -111,7 +110,7 @@ def _strip_optunit(thing, unit): ...@@ -111,7 +110,7 @@ def _strip_optunit(thing, unit):
# ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ # ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
_resre = re.compile(r'(\d+)([a-zA-Z]*)') _resre = re.compile(r'(-?\d+)([a-zA-Z]*)')
class CharmmPsfFile(object): class CharmmPsfFile(object):
"""A chemical structure instantiated from CHARMM files. """A chemical structure instantiated from CHARMM files.
......
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