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tsoc
openmm
Commits
3de880c4
Unverified
Commit
3de880c4
authored
Aug 09, 2020
by
peastman
Committed by
GitHub
Aug 09, 2020
Browse files
Merge pull request #2800 from Dann239/tabulated
Fixed typo in forcefield.py: 2DFunction -> 3DFunction
parents
cc3c4b54
240a1fa7
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wrappers/python/simtk/openmm/app/forcefield.py
wrappers/python/simtk/openmm/app/forcefield.py
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wrappers/python/simtk/openmm/app/forcefield.py
View file @
3de880c4
...
...
@@ -117,7 +117,7 @@ def _createFunctions(force, functions):
elif
type
==
'Continuous3D'
:
force
.
addTabulatedFunction
(
name
,
mm
.
Continuous
2
DFunction
(
mm
.
Continuous
3
DFunction
(
params
[
'xsize'
],
params
[
'ysize'
],
params
[
'zsize'
],
values
,
params
[
'xmin'
],
params
[
'xmax'
],
...
...
@@ -131,7 +131,7 @@ def _createFunctions(force, functions):
elif
type
==
'Discrete2D'
:
force
.
addTabulatedFunction
(
name
,
mm
.
Discrete2DFunction
(
params
[
'xsize'
],
params
[
'ysize'
],
values
))
elif
type
==
'Discrete3D'
:
force
.
addTabulatedFunction
(
name
,
mm
.
Discrete
2
DFunction
(
params
[
'xsize'
],
params
[
'ysize'
],
params
[
'zsize'
],
values
))
force
.
addTabulatedFunction
(
name
,
mm
.
Discrete
3
DFunction
(
params
[
'xsize'
],
params
[
'ysize'
],
params
[
'zsize'
],
values
))
# Enumerated values for nonbonded method
...
...
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