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tsoc
openmm
Commits
1beac75d
Commit
1beac75d
authored
Apr 08, 2011
by
Mark Friedrichs
Browse files
Mods associated w/ polarization type parameter
parent
b1dc92cc
Changes
2
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2 changed files
with
7 additions
and
2 deletions
+7
-2
plugins/amoeba/serialization/src/AmoebaMultipoleForceProxy.cpp
...ns/amoeba/serialization/src/AmoebaMultipoleForceProxy.cpp
+6
-2
wrappers/python/src/swig_doxygen/swigInputConfig.py
wrappers/python/src/swig_doxygen/swigInputConfig.py
+1
-0
No files found.
plugins/amoeba/serialization/src/AmoebaMultipoleForceProxy.cpp
View file @
1beac75d
...
...
@@ -70,10 +70,11 @@ void loadCovalentMap( const SerializationNode& map, std::vector< int >& covalent
}
void
AmoebaMultipoleForceProxy
::
serialize
(
const
void
*
object
,
SerializationNode
&
node
)
const
{
node
.
setIntProperty
(
"version"
,
1
);
node
.
setIntProperty
(
"version"
,
2
);
const
AmoebaMultipoleForce
&
force
=
*
reinterpret_cast
<
const
AmoebaMultipoleForce
*>
(
object
);
node
.
setIntProperty
(
"nonbondedMethod"
,
force
.
getNonbondedMethod
());
node
.
setIntProperty
(
"polarizationType"
,
force
.
getPolarizationType
());
node
.
setIntProperty
(
"pmeBSplineOrder"
,
force
.
getPmeBSplineOrder
());
node
.
setIntProperty
(
"mutualInducedIterationMethod"
,
force
.
getMutualInducedIterationMethod
());
node
.
setIntProperty
(
"mutualInducedMaxIterations"
,
force
.
getMutualInducedMaxIterations
());
...
...
@@ -125,13 +126,16 @@ void AmoebaMultipoleForceProxy::serialize(const void* object, SerializationNode&
}
void
*
AmoebaMultipoleForceProxy
::
deserialize
(
const
SerializationNode
&
node
)
const
{
if
(
node
.
getIntProperty
(
"version"
)
!=
1
)
if
(
node
.
getIntProperty
(
"version"
)
>
2
)
throw
OpenMMException
(
"Unsupported version number"
);
AmoebaMultipoleForce
*
force
=
new
AmoebaMultipoleForce
();
try
{
force
->
setNonbondedMethod
(
static_cast
<
AmoebaMultipoleForce
::
AmoebaNonbondedMethod
>
(
node
.
getIntProperty
(
"nonbondedMethod"
))
);
if
(
node
.
getIntProperty
(
"version"
)
==
2
){
force
->
setPolarizationType
(
static_cast
<
AmoebaMultipoleForce
::
AmoebaPolarizationType
>
(
node
.
getIntProperty
(
"polarizationType"
))
);
}
force
->
setPmeBSplineOrder
(
node
.
getIntProperty
(
"pmeBSplineOrder"
)
);
force
->
setMutualInducedIterationMethod
(
static_cast
<
AmoebaMultipoleForce
::
MutualInducedIterationMethod
>
(
node
.
getIntProperty
(
"mutualInducedIterationMethod"
)
)
);
force
->
setMutualInducedMaxIterations
(
node
.
getIntProperty
(
"mutualInducedMaxIterations"
)
);
...
...
wrappers/python/src/swig_doxygen/swigInputConfig.py
View file @
1beac75d
...
...
@@ -247,6 +247,7 @@ UNITS = {
(
"AmoebaMultipoleForce"
,
"getNumMultipoles"
)
:
(
None
,()),
(
"AmoebaMultipoleForce"
,
"getNonbondedMethod"
)
:
(
None
,()),
(
"AmoebaMultipoleForce"
,
"getPolarizationType"
)
:
(
None
,()),
(
"AmoebaMultipoleForce"
,
"getCutoffDistance"
)
:
(
'unit.nanometer'
,()),
(
"AmoebaMultipoleForce"
,
"getAEwald"
)
:
(
'1/unit.nanometer'
,()),
(
"AmoebaMultipoleForce"
,
"getPmeBSplineOrder"
)
:
(
None
,()),
...
...
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