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tsoc
openmm
Commits
1f6f23ce
Commit
1f6f23ce
authored
Jun 24, 2020
by
Charlles Abreu
Browse files
ForceField prepared for specification of continuous tabulated functions
parent
112fd213
Changes
1
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1 changed file
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27 additions
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5 deletions
+27
-5
wrappers/python/simtk/openmm/app/forcefield.py
wrappers/python/simtk/openmm/app/forcefield.py
+27
-5
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wrappers/python/simtk/openmm/app/forcefield.py
View file @
1f6f23ce
...
...
@@ -86,8 +86,8 @@ def _parseFunctions(element):
params
[
key
]
=
int
(
function
.
attrib
[
key
])
elif
key
.
endswith
(
'min'
)
or
key
.
endswith
(
'max'
):
params
[
key
]
=
float
(
function
.
attrib
[
key
])
if
functionType
==
'Continuous
1D
'
:
params
[
'periodic'
]
=
bool
(
eval
(
function
.
attrib
.
get
(
'periodic'
,
'False'
)))
if
functionType
.
startswith
(
'Continuous'
)
:
params
[
'periodic'
]
=
eval
(
function
.
attrib
.
get
(
'periodic'
,
'False'
)
.
title
(
))
functions
.
append
((
function
.
attrib
[
'name'
],
functionType
,
values
,
params
))
return
functions
...
...
@@ -95,11 +95,33 @@ def _createFunctions(force, functions):
"""Add TabulatedFunctions to a Force based on the information that was recorded by _parseFunctions()."""
for
(
name
,
type
,
values
,
params
)
in
functions
:
if
type
==
'Continuous1D'
:
force
.
addTabulatedFunction
(
name
,
mm
.
Continuous1DFunction
(
values
,
params
[
'min'
],
params
[
'max'
],
params
[
'periodic'
]))
force
.
addTabulatedFunction
(
name
,
mm
.
Continuous1DFunction
(
values
,
params
[
'min'
],
params
[
'max'
],
params
[
'periodic'
]),
)
elif
type
==
'Continuous2D'
:
force
.
addTabulatedFunction
(
name
,
mm
.
Continuous2DFunction
(
params
[
'xsize'
],
params
[
'ysize'
],
values
,
params
[
'xmin'
],
params
[
'xmax'
],
params
[
'ymin'
],
params
[
'ymax'
]))
force
.
addTabulatedFunction
(
name
,
mm
.
Continuous2DFunction
(
params
[
'xsize'
],
params
[
'ysize'
],
values
,
params
[
'xmin'
],
params
[
'xmax'
],
params
[
'ymin'
],
params
[
'ymax'
],
params
[
'periodic'
],
),
)
elif
type
==
'Continuous3D'
:
force
.
addTabulatedFunction
(
name
,
mm
.
Continuous2DFunction
(
params
[
'xsize'
],
params
[
'ysize'
],
params
[
'zsize'
],
values
,
params
[
'xmin'
],
params
[
'xmax'
],
params
[
'ymin'
],
params
[
'ymax'
],
params
[
'zmin'
],
params
[
'zmax'
]))
force
.
addTabulatedFunction
(
name
,
mm
.
Continuous2DFunction
(
params
[
'xsize'
],
params
[
'ysize'
],
params
[
'zsize'
],
values
,
params
[
'xmin'
],
params
[
'xmax'
],
params
[
'ymin'
],
params
[
'ymax'
],
params
[
'zmin'
],
params
[
'zmax'
],
params
[
'periodic'
],
),
)
elif
type
==
'Discrete1D'
:
force
.
addTabulatedFunction
(
name
,
mm
.
Discrete1DFunction
(
values
))
elif
type
==
'Discrete2D'
:
...
...
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