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tsoc
openmm
Commits
400b2a24
Commit
400b2a24
authored
Sep 17, 2014
by
Jason Swails
Browse files
Fix issue where the last CMAP defined in a parameter file is not added to the
parameter set.
parent
af55cd27
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wrappers/python/simtk/openmm/app/charmmparameterset.py
wrappers/python/simtk/openmm/app/charmmparameterset.py
+6
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wrappers/python/simtk/openmm/app/charmmparameterset.py
View file @
400b2a24
...
...
@@ -13,7 +13,7 @@ Copyright (c) 2014 the Authors
Author: Jason M. Swails
Contributors:
Date:
July
17, 2014
Date:
Sep.
17, 2014
Permission is hereby granted, free of charge, to any person obtaining a
copy of this software and associated documentation files (the "Software"),
...
...
@@ -473,6 +473,11 @@ class CharmmParameterSet(object):
self
.
nbfix_types
[(
min
(
at1
,
at2
),
max
(
at1
,
at2
))]
=
(
emin
,
rmin
)
# Now we're done. Load the nonbonded types into the relevant AtomType
# instances. In order for this to work, all keys in nonbonded_types
if
current_cmap
is
not
None
:
ty
=
CmapType
(
current_cmap_res
,
current_cmap_data
)
self
.
cmap_types
[
current_cmap
]
=
ty
# Now we're done. Load the nonbonded types into the relevant AtomType
# instances. In order for this to work, all keys in nonbonded_types
# must be in the self.atom_types_str dict. Raise a RuntimeError if this
# is not satisfied
try
:
...
...
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