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tsoc
openmm
Commits
94ac0e3c
"platforms/vscode:/vscode.git/clone" did not exist on "b6e65ad64d399b7b6eacd06d0433d59b1f710b2c"
Commit
94ac0e3c
authored
Sep 17, 2014
by
Jason Swails
Browse files
Fix comments.
parent
400b2a24
Changes
1
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wrappers/python/simtk/openmm/app/charmmparameterset.py
wrappers/python/simtk/openmm/app/charmmparameterset.py
+2
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wrappers/python/simtk/openmm/app/charmmparameterset.py
View file @
94ac0e3c
...
@@ -471,8 +471,8 @@ class CharmmParameterSet(object):
...
@@ -471,8 +471,8 @@ class CharmmParameterSet(object):
except
IndexError
:
except
IndexError
:
raise
CharmmFileError
(
'Could not parse NBFIX terms.'
)
raise
CharmmFileError
(
'Could not parse NBFIX terms.'
)
self
.
nbfix_types
[(
min
(
at1
,
at2
),
max
(
at1
,
at2
))]
=
(
emin
,
rmin
)
self
.
nbfix_types
[(
min
(
at1
,
at2
),
max
(
at1
,
at2
))]
=
(
emin
,
rmin
)
#
Now
we
'
re
done. Load the nonbonded types into the relevant AtomTyp
e
#
If there
were
any CMAP terms stored in the parameter set, the last on
e
#
instances. In order for this to work, all keys
i
n
no
nbonded_types
#
defined will not have been added to the set. Add
i
t
no
w.
if
current_cmap
is
not
None
:
if
current_cmap
is
not
None
:
ty
=
CmapType
(
current_cmap_res
,
current_cmap_data
)
ty
=
CmapType
(
current_cmap_res
,
current_cmap_data
)
self
.
cmap_types
[
current_cmap
]
=
ty
self
.
cmap_types
[
current_cmap
]
=
ty
...
...
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