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tsoc
openmm
Commits
3e7860e1
Commit
3e7860e1
authored
Sep 17, 2014
by
peastman
Browse files
Merge pull request #619 from schwancr/patch-1
Update AmoebaMultipoleForceImpl.cpp
parents
af55cd27
b9b55b04
Changes
6
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6 changed files
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8 additions
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8 deletions
+8
-8
plugins/amoeba/openmmapi/include/openmm/AmoebaMultipoleForce.h
...ns/amoeba/openmmapi/include/openmm/AmoebaMultipoleForce.h
+1
-1
plugins/amoeba/openmmapi/include/openmm/amoebaKernels.h
plugins/amoeba/openmmapi/include/openmm/amoebaKernels.h
+1
-1
plugins/amoeba/openmmapi/include/openmm/internal/AmoebaMultipoleForceImpl.h
...nmmapi/include/openmm/internal/AmoebaMultipoleForceImpl.h
+1
-1
plugins/amoeba/openmmapi/src/AmoebaMultipoleForce.cpp
plugins/amoeba/openmmapi/src/AmoebaMultipoleForce.cpp
+2
-2
plugins/amoeba/openmmapi/src/AmoebaMultipoleForceImpl.cpp
plugins/amoeba/openmmapi/src/AmoebaMultipoleForceImpl.cpp
+2
-2
plugins/amoeba/platforms/reference/src/AmoebaReferenceKernels.h
...s/amoeba/platforms/reference/src/AmoebaReferenceKernels.h
+1
-1
No files found.
plugins/amoeba/openmmapi/include/openmm/AmoebaMultipoleForce.h
View file @
3e7860e1
...
...
@@ -330,7 +330,7 @@ public:
* the quadrupole moment is still undefined and should be ignored.
*
* @param context context
* @param outputMultipoleMo
n
ents (charge,
* @param outputMultipoleMo
m
ents (charge,
dipole_x, dipole_y, dipole_z,
quadrupole_xx, quadrupole_xy, quadrupole_xz,
quadrupole_yx, quadrupole_yy, quadrupole_yz,
...
...
plugins/amoeba/openmmapi/include/openmm/amoebaKernels.h
View file @
3e7860e1
...
...
@@ -353,7 +353,7 @@ public:
virtual
void
getElectrostaticPotential
(
ContextImpl
&
context
,
const
std
::
vector
<
Vec3
>&
inputGrid
,
std
::
vector
<
double
>&
outputElectrostaticPotential
)
=
0
;
virtual
void
getSystemMultipoleMoments
(
ContextImpl
&
context
,
std
::
vector
<
double
>&
outputMultipoleMo
n
ents
)
=
0
;
virtual
void
getSystemMultipoleMoments
(
ContextImpl
&
context
,
std
::
vector
<
double
>&
outputMultipoleMo
m
ents
)
=
0
;
/**
* Copy changed parameters over to a context.
*
...
...
plugins/amoeba/openmmapi/include/openmm/internal/AmoebaMultipoleForceImpl.h
View file @
3e7860e1
...
...
@@ -87,7 +87,7 @@ public:
void
getElectrostaticPotential
(
ContextImpl
&
context
,
const
std
::
vector
<
Vec3
>&
inputGrid
,
std
::
vector
<
double
>&
outputElectrostaticPotential
);
void
getSystemMultipoleMoments
(
ContextImpl
&
context
,
std
::
vector
<
double
>&
outputMultipoleMo
n
ents
);
void
getSystemMultipoleMoments
(
ContextImpl
&
context
,
std
::
vector
<
double
>&
outputMultipoleMo
m
ents
);
void
updateParametersInContext
(
ContextImpl
&
context
);
...
...
plugins/amoeba/openmmapi/src/AmoebaMultipoleForce.cpp
View file @
3e7860e1
...
...
@@ -234,8 +234,8 @@ void AmoebaMultipoleForce::getElectrostaticPotential( const std::vector< Vec3 >&
dynamic_cast
<
AmoebaMultipoleForceImpl
&>
(
getImplInContext
(
context
)).
getElectrostaticPotential
(
getContextImpl
(
context
),
inputGrid
,
outputElectrostaticPotential
);
}
void
AmoebaMultipoleForce
::
getSystemMultipoleMoments
(
Context
&
context
,
std
::
vector
<
double
>&
outputMultipoleMo
n
ents
){
dynamic_cast
<
AmoebaMultipoleForceImpl
&>
(
getImplInContext
(
context
)).
getSystemMultipoleMoments
(
getContextImpl
(
context
),
outputMultipoleMo
n
ents
);
void
AmoebaMultipoleForce
::
getSystemMultipoleMoments
(
Context
&
context
,
std
::
vector
<
double
>&
outputMultipoleMo
m
ents
){
dynamic_cast
<
AmoebaMultipoleForceImpl
&>
(
getImplInContext
(
context
)).
getSystemMultipoleMoments
(
getContextImpl
(
context
),
outputMultipoleMo
m
ents
);
}
ForceImpl
*
AmoebaMultipoleForce
::
createImpl
()
const
{
...
...
plugins/amoeba/openmmapi/src/AmoebaMultipoleForceImpl.cpp
View file @
3e7860e1
...
...
@@ -192,8 +192,8 @@ void AmoebaMultipoleForceImpl::getElectrostaticPotential( ContextImpl& context,
kernel
.
getAs
<
CalcAmoebaMultipoleForceKernel
>
().
getElectrostaticPotential
(
context
,
inputGrid
,
outputElectrostaticPotential
);
}
void
AmoebaMultipoleForceImpl
::
getSystemMultipoleMoments
(
ContextImpl
&
context
,
std
::
vector
<
double
>&
outputMultipoleMo
n
ents
){
kernel
.
getAs
<
CalcAmoebaMultipoleForceKernel
>
().
getSystemMultipoleMoments
(
context
,
outputMultipoleMo
n
ents
);
void
AmoebaMultipoleForceImpl
::
getSystemMultipoleMoments
(
ContextImpl
&
context
,
std
::
vector
<
double
>&
outputMultipoleMo
m
ents
){
kernel
.
getAs
<
CalcAmoebaMultipoleForceKernel
>
().
getSystemMultipoleMoments
(
context
,
outputMultipoleMo
m
ents
);
}
void
AmoebaMultipoleForceImpl
::
updateParametersInContext
(
ContextImpl
&
context
)
{
...
...
plugins/amoeba/platforms/reference/src/AmoebaReferenceKernels.h
View file @
3e7860e1
...
...
@@ -387,7 +387,7 @@ public:
* Get the system multipole moments.
*
* @param context context
* @param outputMultipoleMo
n
ents vector of multipole moments:
* @param outputMultipoleMo
m
ents vector of multipole moments:
(charge,
dipole_x, dipole_y, dipole_z,
quadrupole_xx, quadrupole_xy, quadrupole_xz,
...
...
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