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tsoc
openmm
Commits
3026c6db
"openmmapi/vscode:/vscode.git/clone" did not exist on "dc0e00de077a4ceee970b3eaab35054eb02b3fb5"
Commit
3026c6db
authored
Mar 28, 2020
by
Charlles Abreu
Browse files
Continuous1DFunction with periodic arg used in WellTemperedMetadynamics
parent
2cdce9b7
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wrappers/python/simtk/openmm/app/metadynamics.py
wrappers/python/simtk/openmm/app/metadynamics.py
+2
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wrappers/python/simtk/openmm/app/metadynamics.py
View file @
3026c6db
...
...
@@ -331,7 +331,7 @@ class WellTemperedMetadynamics(Metadynamics):
mins
=
[
v
.
minValue
for
v
in
variables
]
maxs
=
[
v
.
maxValue
for
v
in
variables
]
if
len
(
variables
)
==
1
:
self
.
_table
=
mm
.
Continuous1DFunction
(
self
.
_totalBias
.
flatten
(),
mins
[
0
],
maxs
[
0
])
self
.
_table
=
mm
.
Continuous1DFunction
(
self
.
_totalBias
.
flatten
(),
mins
[
0
],
maxs
[
0
]
,
variables
[
0
].
periodic
)
elif
len
(
variables
)
==
2
:
self
.
_table
=
mm
.
Continuous2DFunction
(
widths
[
0
],
widths
[
1
],
self
.
_totalBias
.
flatten
(),
mins
[
0
],
maxs
[
0
],
mins
[
1
],
maxs
[
1
])
elif
len
(
variables
)
==
3
:
...
...
@@ -373,6 +373,7 @@ class WellTemperedMetadynamics(Metadynamics):
mins
=
[
v
.
minValue
for
v
in
self
.
variables
]
maxs
=
[
v
.
maxValue
for
v
in
self
.
variables
]
if
len
(
self
.
variables
)
==
1
:
self
.
_totalBias
[
-
1
]
=
self
.
_totalBias
[
0
]
self
.
_table
.
setFunctionParameters
(
self
.
_totalBias
.
flatten
(),
mins
[
0
],
maxs
[
0
])
elif
len
(
self
.
variables
)
==
2
:
self
.
_table
.
setFunctionParameters
(
widths
[
0
],
widths
[
1
],
self
.
_totalBias
.
flatten
(),
mins
[
0
],
maxs
[
0
],
mins
[
1
],
maxs
[
1
])
...
...
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