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tsoc
openmm
Commits
1ffb9e0a
Commit
1ffb9e0a
authored
Apr 04, 2016
by
peastman
Browse files
Merge pull request #1446 from swails/psffix
Support negative residue numbers in PSF files.
parents
f4339363
eda1ef2b
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wrappers/python/simtk/openmm/app/charmmpsffile.py
wrappers/python/simtk/openmm/app/charmmpsffile.py
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wrappers/python/simtk/openmm/app/charmmpsffile.py
View file @
1ffb9e0a
...
@@ -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) 2014-201
5
the Authors
Copyright (c) 2014-201
6
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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