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tsoc
openmm
Commits
95c223c6
Commit
95c223c6
authored
Mar 12, 2020
by
peastman
Browse files
Accept more variants of labels in CHARMM files
parent
dd85d9e0
Changes
1
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wrappers/python/simtk/openmm/app/charmmparameterset.py
wrappers/python/simtk/openmm/app/charmmparameterset.py
+8
-8
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wrappers/python/simtk/openmm/app/charmmparameterset.py
View file @
95c223c6
...
...
@@ -9,10 +9,10 @@ Structures at Stanford, funded under the NIH Roadmap for Medical Research,
grant U54 GM072970. See https://simtk.org. This code was originally part of
the ParmEd program and was ported for use with OpenMM.
Copyright (c) 2014 the Authors
Copyright (c) 2014
-2020
the Authors
Author: Jason M. Swails
Contributors: Jing Huang
Contributors: Jing Huang
, Peter Eastman
Date: Sep. 17, 2014
Permission is hereby granted, free of charge, to any person obtaining a
...
...
@@ -247,25 +247,25 @@ class CharmmParameterSet(object):
parameterset
=
line
.
strip
()[
1
:
78
]
continue
# Set section if this is a section header
if
line
.
startswith
(
'ATOM
S
'
):
if
line
.
startswith
(
'ATOM'
):
section
=
'ATOMS'
continue
if
line
.
startswith
(
'BOND
S
'
):
if
line
.
startswith
(
'BOND'
):
section
=
'BONDS'
continue
if
line
.
startswith
(
'ANGL
ES
'
):
if
line
.
startswith
(
'ANGL
'
)
or
line
.
startswith
(
'THETA
'
):
section
=
'ANGLES'
continue
if
line
.
startswith
(
'DIHE
DRALS
'
):
if
line
.
startswith
(
'DIHE
'
)
or
line
.
startswith
(
'PHI
'
):
section
=
'DIHEDRALS'
continue
if
line
.
startswith
(
'IMPR
OPER
'
):
if
line
.
startswith
(
'IMPR
'
)
or
line
.
startswith
(
'IMPHI
'
):
section
=
'IMPROPER'
continue
if
line
.
startswith
(
'CMAP'
):
section
=
'CMAP'
continue
if
line
.
startswith
(
'NONB
ONDED
'
):
if
line
.
startswith
(
'NONB
'
)
or
line
.
startswith
(
'NBON
'
):
read_first_nonbonded
=
False
section
=
'NONBONDED'
fields
=
line
.
upper
().
split
()
...
...
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