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tsoc
openmm
Commits
b4044e73
Commit
b4044e73
authored
May 14, 2012
by
Peter Eastman
Browse files
Created templatized interface for Kernel, which made a lot of code that invokes kernels cleaner.
parent
fcdba25c
Changes
44
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Showing
20 changed files
with
43 additions
and
43 deletions
+43
-43
openmmapi/src/MonteCarloBarostatImpl.cpp
openmmapi/src/MonteCarloBarostatImpl.cpp
+3
-3
openmmapi/src/NonbondedForceImpl.cpp
openmmapi/src/NonbondedForceImpl.cpp
+2
-2
openmmapi/src/PeriodicTorsionForceImpl.cpp
openmmapi/src/PeriodicTorsionForceImpl.cpp
+2
-2
openmmapi/src/RBTorsionForceImpl.cpp
openmmapi/src/RBTorsionForceImpl.cpp
+2
-2
openmmapi/src/VariableLangevinIntegrator.cpp
openmmapi/src/VariableLangevinIntegrator.cpp
+3
-3
openmmapi/src/VariableVerletIntegrator.cpp
openmmapi/src/VariableVerletIntegrator.cpp
+3
-3
openmmapi/src/VerletIntegrator.cpp
openmmapi/src/VerletIntegrator.cpp
+2
-2
plugins/amoeba/openmmapi/src/AmoebaGeneralizedKirkwoodForceImpl.cpp
...oeba/openmmapi/src/AmoebaGeneralizedKirkwoodForceImpl.cpp
+2
-2
plugins/amoeba/openmmapi/src/AmoebaHarmonicAngleForceImpl.cpp
...ins/amoeba/openmmapi/src/AmoebaHarmonicAngleForceImpl.cpp
+2
-2
plugins/amoeba/openmmapi/src/AmoebaHarmonicBondForceImpl.cpp
plugins/amoeba/openmmapi/src/AmoebaHarmonicBondForceImpl.cpp
+2
-2
plugins/amoeba/openmmapi/src/AmoebaHarmonicInPlaneAngleForceImpl.cpp
...eba/openmmapi/src/AmoebaHarmonicInPlaneAngleForceImpl.cpp
+2
-2
plugins/amoeba/openmmapi/src/AmoebaMultipoleForceImpl.cpp
plugins/amoeba/openmmapi/src/AmoebaMultipoleForceImpl.cpp
+2
-2
plugins/amoeba/openmmapi/src/AmoebaOutOfPlaneBendForceImpl.cpp
...ns/amoeba/openmmapi/src/AmoebaOutOfPlaneBendForceImpl.cpp
+2
-2
plugins/amoeba/openmmapi/src/AmoebaPiTorsionForceImpl.cpp
plugins/amoeba/openmmapi/src/AmoebaPiTorsionForceImpl.cpp
+2
-2
plugins/amoeba/openmmapi/src/AmoebaStretchBendForceImpl.cpp
plugins/amoeba/openmmapi/src/AmoebaStretchBendForceImpl.cpp
+2
-2
plugins/amoeba/openmmapi/src/AmoebaTorsionForceImpl.cpp
plugins/amoeba/openmmapi/src/AmoebaTorsionForceImpl.cpp
+2
-2
plugins/amoeba/openmmapi/src/AmoebaTorsionTorsionForceImpl.cpp
...ns/amoeba/openmmapi/src/AmoebaTorsionTorsionForceImpl.cpp
+2
-2
plugins/amoeba/openmmapi/src/AmoebaUreyBradleyForceImpl.cpp
plugins/amoeba/openmmapi/src/AmoebaUreyBradleyForceImpl.cpp
+2
-2
plugins/amoeba/openmmapi/src/AmoebaVdwForceImpl.cpp
plugins/amoeba/openmmapi/src/AmoebaVdwForceImpl.cpp
+2
-2
plugins/amoeba/openmmapi/src/AmoebaWcaDispersionForceImpl.cpp
...ins/amoeba/openmmapi/src/AmoebaWcaDispersionForceImpl.cpp
+2
-2
No files found.
openmmapi/src/MonteCarloBarostatImpl.cpp
View file @
b4044e73
...
...
@@ -50,7 +50,7 @@ MonteCarloBarostatImpl::MonteCarloBarostatImpl(MonteCarloBarostat& owner) : owne
void
MonteCarloBarostatImpl
::
initialize
(
ContextImpl
&
context
)
{
kernel
=
context
.
getPlatform
().
createKernel
(
ApplyMonteCarloBarostatKernel
::
Name
(),
context
);
dynamic_cast
<
ApplyMonteCarloBarostatKernel
&
>
(
kernel
.
getImpl
()
).
initialize
(
context
.
getSystem
(),
owner
);
kernel
.
getAs
<
ApplyMonteCarloBarostatKernel
>
().
initialize
(
context
.
getSystem
(),
owner
);
Vec3
box
[
3
];
context
.
getPeriodicBoxVectors
(
box
[
0
],
box
[
1
],
box
[
2
]);
double
volume
=
box
[
0
][
0
]
*
box
[
1
][
1
]
*
box
[
2
][
2
];
...
...
@@ -77,7 +77,7 @@ void MonteCarloBarostatImpl::updateContextState(ContextImpl& context) {
double
deltaVolume
=
volumeScale
*
2
*
(
genrand_real2
(
random
)
-
0.5
);
double
newVolume
=
volume
+
deltaVolume
;
double
lengthScale
=
std
::
pow
(
newVolume
/
volume
,
1.0
/
3.0
);
dynamic_cast
<
ApplyMonteCarloBarostatKernel
&
>
(
kernel
.
getImpl
()
).
scaleCoordinates
(
context
,
lengthScale
);
kernel
.
getAs
<
ApplyMonteCarloBarostatKernel
>
().
scaleCoordinates
(
context
,
lengthScale
);
context
.
getOwner
().
setPeriodicBoxVectors
(
box
[
0
]
*
lengthScale
,
box
[
1
]
*
lengthScale
,
box
[
2
]
*
lengthScale
);
// Compute the energy of the modified system.
...
...
@@ -89,7 +89,7 @@ void MonteCarloBarostatImpl::updateContextState(ContextImpl& context) {
if
(
w
>
0
&&
genrand_real2
(
random
)
>
std
::
exp
(
-
w
/
kT
))
{
// Reject the step.
dynamic_cast
<
ApplyMonteCarloBarostatKernel
&
>
(
kernel
.
getImpl
()
).
restoreCoordinates
(
context
);
kernel
.
getAs
<
ApplyMonteCarloBarostatKernel
>
().
restoreCoordinates
(
context
);
context
.
getOwner
().
setPeriodicBoxVectors
(
box
[
0
],
box
[
1
],
box
[
2
]);
volume
=
newVolume
;
}
...
...
openmmapi/src/NonbondedForceImpl.cpp
View file @
b4044e73
...
...
@@ -95,7 +95,7 @@ void NonbondedForceImpl::initialize(ContextImpl& context) {
if
(
cutoff
>
0.5
*
boxVectors
[
0
][
0
]
||
cutoff
>
0.5
*
boxVectors
[
1
][
1
]
||
cutoff
>
0.5
*
boxVectors
[
2
][
2
])
throw
OpenMMException
(
"NonbondedForce: The cutoff distance cannot be greater than half the periodic box size."
);
}
dynamic_cast
<
CalcNonbondedForceKernel
&
>
(
kernel
.
getImpl
()
).
initialize
(
context
.
getSystem
(),
owner
);
kernel
.
getAs
<
CalcNonbondedForceKernel
>
().
initialize
(
context
.
getSystem
(),
owner
);
}
double
NonbondedForceImpl
::
calcForcesAndEnergy
(
ContextImpl
&
context
,
bool
includeForces
,
bool
includeEnergy
,
int
groups
)
{
...
...
@@ -103,7 +103,7 @@ double NonbondedForceImpl::calcForcesAndEnergy(ContextImpl& context, bool includ
bool
includeReciprocal
=
includeDirect
;
if
(
owner
.
getReciprocalSpaceForceGroup
()
>=
0
)
includeReciprocal
=
((
groups
&
(
1
<<
owner
.
getReciprocalSpaceForceGroup
()))
!=
0
);
return
dynamic_cast
<
CalcNonbondedForceKernel
&
>
(
kernel
.
getImpl
()
).
execute
(
context
,
includeForces
,
includeEnergy
,
includeDirect
,
includeReciprocal
);
return
kernel
.
getAs
<
CalcNonbondedForceKernel
>
().
execute
(
context
,
includeForces
,
includeEnergy
,
includeDirect
,
includeReciprocal
);
}
std
::
vector
<
std
::
string
>
NonbondedForceImpl
::
getKernelNames
()
{
...
...
openmmapi/src/PeriodicTorsionForceImpl.cpp
View file @
b4044e73
...
...
@@ -46,12 +46,12 @@ PeriodicTorsionForceImpl::~PeriodicTorsionForceImpl() {
void
PeriodicTorsionForceImpl
::
initialize
(
ContextImpl
&
context
)
{
kernel
=
context
.
getPlatform
().
createKernel
(
CalcPeriodicTorsionForceKernel
::
Name
(),
context
);
dynamic_cast
<
CalcPeriodicTorsionForceKernel
&
>
(
kernel
.
getImpl
()
).
initialize
(
context
.
getSystem
(),
owner
);
kernel
.
getAs
<
CalcPeriodicTorsionForceKernel
>
().
initialize
(
context
.
getSystem
(),
owner
);
}
double
PeriodicTorsionForceImpl
::
calcForcesAndEnergy
(
ContextImpl
&
context
,
bool
includeForces
,
bool
includeEnergy
,
int
groups
)
{
if
((
groups
&
(
1
<<
owner
.
getForceGroup
()))
!=
0
)
return
dynamic_cast
<
CalcPeriodicTorsionForceKernel
&
>
(
kernel
.
getImpl
()
).
execute
(
context
,
includeForces
,
includeEnergy
);
return
kernel
.
getAs
<
CalcPeriodicTorsionForceKernel
>
().
execute
(
context
,
includeForces
,
includeEnergy
);
return
0.0
;
}
...
...
openmmapi/src/RBTorsionForceImpl.cpp
View file @
b4044e73
...
...
@@ -46,12 +46,12 @@ RBTorsionForceImpl::~RBTorsionForceImpl() {
void
RBTorsionForceImpl
::
initialize
(
ContextImpl
&
context
)
{
kernel
=
context
.
getPlatform
().
createKernel
(
CalcRBTorsionForceKernel
::
Name
(),
context
);
dynamic_cast
<
CalcRBTorsionForceKernel
&
>
(
kernel
.
getImpl
()
).
initialize
(
context
.
getSystem
(),
owner
);
kernel
.
getAs
<
CalcRBTorsionForceKernel
>
().
initialize
(
context
.
getSystem
(),
owner
);
}
double
RBTorsionForceImpl
::
calcForcesAndEnergy
(
ContextImpl
&
context
,
bool
includeForces
,
bool
includeEnergy
,
int
groups
)
{
if
((
groups
&
(
1
<<
owner
.
getForceGroup
()))
!=
0
)
return
dynamic_cast
<
CalcRBTorsionForceKernel
&
>
(
kernel
.
getImpl
()
).
execute
(
context
,
includeForces
,
includeEnergy
);
return
kernel
.
getAs
<
CalcRBTorsionForceKernel
>
().
execute
(
context
,
includeForces
,
includeEnergy
);
return
0.0
;
}
...
...
openmmapi/src/VariableLangevinIntegrator.cpp
View file @
b4044e73
...
...
@@ -56,7 +56,7 @@ void VariableLangevinIntegrator::initialize(ContextImpl& contextRef) {
context
=
&
contextRef
;
owner
=
&
contextRef
.
getOwner
();
kernel
=
context
->
getPlatform
().
createKernel
(
IntegrateVariableLangevinStepKernel
::
Name
(),
contextRef
);
dynamic_cast
<
IntegrateVariableLangevinStepKernel
&
>
(
kernel
.
getImpl
()
).
initialize
(
contextRef
.
getSystem
(),
*
this
);
kernel
.
getAs
<
IntegrateVariableLangevinStepKernel
>
().
initialize
(
contextRef
.
getSystem
(),
*
this
);
}
vector
<
string
>
VariableLangevinIntegrator
::
getKernelNames
()
{
...
...
@@ -69,7 +69,7 @@ void VariableLangevinIntegrator::step(int steps) {
for
(
int
i
=
0
;
i
<
steps
;
++
i
)
{
context
->
updateContextState
();
context
->
calcForcesAndEnergy
(
true
,
false
);
setStepSize
(
dynamic_cast
<
IntegrateVariableLangevinStepKernel
&
>
(
kernel
.
getImpl
()
).
execute
(
*
context
,
*
this
,
std
::
numeric_limits
<
double
>::
infinity
()));
setStepSize
(
kernel
.
getAs
<
IntegrateVariableLangevinStepKernel
>
().
execute
(
*
context
,
*
this
,
std
::
numeric_limits
<
double
>::
infinity
()));
}
}
...
...
@@ -77,6 +77,6 @@ void VariableLangevinIntegrator::stepTo(double time) {
while
(
time
>
context
->
getTime
())
{
context
->
updateContextState
();
context
->
calcForcesAndEnergy
(
true
,
false
);
setStepSize
(
dynamic_cast
<
IntegrateVariableLangevinStepKernel
&
>
(
kernel
.
getImpl
()
).
execute
(
*
context
,
*
this
,
time
));
setStepSize
(
kernel
.
getAs
<
IntegrateVariableLangevinStepKernel
>
().
execute
(
*
context
,
*
this
,
time
));
}
}
openmmapi/src/VariableVerletIntegrator.cpp
View file @
b4044e73
...
...
@@ -51,7 +51,7 @@ void VariableVerletIntegrator::initialize(ContextImpl& contextRef) {
context
=
&
contextRef
;
owner
=
&
contextRef
.
getOwner
();
kernel
=
context
->
getPlatform
().
createKernel
(
IntegrateVariableVerletStepKernel
::
Name
(),
contextRef
);
dynamic_cast
<
IntegrateVariableVerletStepKernel
&
>
(
kernel
.
getImpl
()
).
initialize
(
contextRef
.
getSystem
(),
*
this
);
kernel
.
getAs
<
IntegrateVariableVerletStepKernel
>
().
initialize
(
contextRef
.
getSystem
(),
*
this
);
}
vector
<
string
>
VariableVerletIntegrator
::
getKernelNames
()
{
...
...
@@ -64,7 +64,7 @@ void VariableVerletIntegrator::step(int steps) {
for
(
int
i
=
0
;
i
<
steps
;
++
i
)
{
context
->
updateContextState
();
context
->
calcForcesAndEnergy
(
true
,
false
);
setStepSize
(
dynamic_cast
<
IntegrateVariableVerletStepKernel
&
>
(
kernel
.
getImpl
()
).
execute
(
*
context
,
*
this
,
std
::
numeric_limits
<
double
>::
infinity
()));
setStepSize
(
kernel
.
getAs
<
IntegrateVariableVerletStepKernel
>
().
execute
(
*
context
,
*
this
,
std
::
numeric_limits
<
double
>::
infinity
()));
}
}
...
...
@@ -72,6 +72,6 @@ void VariableVerletIntegrator::stepTo(double time) {
while
(
time
>
context
->
getTime
())
{
context
->
updateContextState
();
context
->
calcForcesAndEnergy
(
true
,
false
);
setStepSize
(
dynamic_cast
<
IntegrateVariableVerletStepKernel
&
>
(
kernel
.
getImpl
()
).
execute
(
*
context
,
*
this
,
time
));
setStepSize
(
kernel
.
getAs
<
IntegrateVariableVerletStepKernel
>
().
execute
(
*
context
,
*
this
,
time
));
}
}
openmmapi/src/VerletIntegrator.cpp
View file @
b4044e73
...
...
@@ -51,7 +51,7 @@ void VerletIntegrator::initialize(ContextImpl& contextRef) {
context
=
&
contextRef
;
owner
=
&
contextRef
.
getOwner
();
kernel
=
context
->
getPlatform
().
createKernel
(
IntegrateVerletStepKernel
::
Name
(),
contextRef
);
dynamic_cast
<
IntegrateVerletStepKernel
&
>
(
kernel
.
getImpl
()
).
initialize
(
contextRef
.
getSystem
(),
*
this
);
kernel
.
getAs
<
IntegrateVerletStepKernel
>
().
initialize
(
contextRef
.
getSystem
(),
*
this
);
}
vector
<
string
>
VerletIntegrator
::
getKernelNames
()
{
...
...
@@ -64,6 +64,6 @@ void VerletIntegrator::step(int steps) {
for
(
int
i
=
0
;
i
<
steps
;
++
i
)
{
context
->
updateContextState
();
context
->
calcForcesAndEnergy
(
true
,
false
);
dynamic_cast
<
IntegrateVerletStepKernel
&
>
(
kernel
.
getImpl
()
).
execute
(
*
context
,
*
this
);
kernel
.
getAs
<
IntegrateVerletStepKernel
>
().
execute
(
*
context
,
*
this
);
}
}
plugins/amoeba/openmmapi/src/AmoebaGeneralizedKirkwoodForceImpl.cpp
View file @
b4044e73
...
...
@@ -49,12 +49,12 @@ void AmoebaGeneralizedKirkwoodForceImpl::initialize(ContextImpl& context) {
kernel
=
context
.
getPlatform
().
createKernel
(
CalcAmoebaGeneralizedKirkwoodForceKernel
::
Name
(),
context
);
if
(
owner
.
getNumParticles
()
!=
context
.
getSystem
().
getNumParticles
())
throw
OpenMMException
(
"AmoebaGeneralizedKirkwoodForce must have exactly as many particles as the System it belongs to."
);
dynamic_cast
<
CalcAmoebaGeneralizedKirkwoodForceKernel
&
>
(
kernel
.
getImpl
()
).
initialize
(
context
.
getSystem
(),
owner
);
kernel
.
getAs
<
CalcAmoebaGeneralizedKirkwoodForceKernel
>
().
initialize
(
context
.
getSystem
(),
owner
);
}
double
AmoebaGeneralizedKirkwoodForceImpl
::
calcForcesAndEnergy
(
ContextImpl
&
context
,
bool
includeForces
,
bool
includeEnergy
,
int
groups
)
{
if
((
groups
&
(
1
<<
owner
.
getForceGroup
()))
!=
0
)
return
dynamic_cast
<
CalcAmoebaGeneralizedKirkwoodForceKernel
&
>
(
kernel
.
getImpl
()
).
execute
(
context
,
includeForces
,
includeEnergy
);
return
kernel
.
getAs
<
CalcAmoebaGeneralizedKirkwoodForceKernel
>
().
execute
(
context
,
includeForces
,
includeEnergy
);
return
0.0
;
}
...
...
plugins/amoeba/openmmapi/src/AmoebaHarmonicAngleForceImpl.cpp
View file @
b4044e73
...
...
@@ -47,12 +47,12 @@ AmoebaHarmonicAngleForceImpl::~AmoebaHarmonicAngleForceImpl() {
void
AmoebaHarmonicAngleForceImpl
::
initialize
(
ContextImpl
&
context
)
{
kernel
=
context
.
getPlatform
().
createKernel
(
CalcAmoebaHarmonicAngleForceKernel
::
Name
(),
context
);
dynamic_cast
<
CalcAmoebaHarmonicAngleForceKernel
&
>
(
kernel
.
getImpl
()
).
initialize
(
context
.
getSystem
(),
owner
);
kernel
.
getAs
<
CalcAmoebaHarmonicAngleForceKernel
>
().
initialize
(
context
.
getSystem
(),
owner
);
}
double
AmoebaHarmonicAngleForceImpl
::
calcForcesAndEnergy
(
ContextImpl
&
context
,
bool
includeForces
,
bool
includeEnergy
,
int
groups
)
{
if
((
groups
&
(
1
<<
owner
.
getForceGroup
()))
!=
0
)
return
dynamic_cast
<
CalcAmoebaHarmonicAngleForceKernel
&
>
(
kernel
.
getImpl
()
).
execute
(
context
,
includeForces
,
includeEnergy
);
return
kernel
.
getAs
<
CalcAmoebaHarmonicAngleForceKernel
>
().
execute
(
context
,
includeForces
,
includeEnergy
);
return
0.0
;
}
...
...
plugins/amoeba/openmmapi/src/AmoebaHarmonicBondForceImpl.cpp
View file @
b4044e73
...
...
@@ -48,12 +48,12 @@ AmoebaHarmonicBondForceImpl::~AmoebaHarmonicBondForceImpl() {
void
AmoebaHarmonicBondForceImpl
::
initialize
(
ContextImpl
&
context
)
{
kernel
=
context
.
getPlatform
().
createKernel
(
CalcAmoebaHarmonicBondForceKernel
::
Name
(),
context
);
dynamic_cast
<
CalcAmoebaHarmonicBondForceKernel
&
>
(
kernel
.
getImpl
()
).
initialize
(
context
.
getSystem
(),
owner
);
kernel
.
getAs
<
CalcAmoebaHarmonicBondForceKernel
>
().
initialize
(
context
.
getSystem
(),
owner
);
}
double
AmoebaHarmonicBondForceImpl
::
calcForcesAndEnergy
(
ContextImpl
&
context
,
bool
includeForces
,
bool
includeEnergy
,
int
groups
)
{
if
((
groups
&
(
1
<<
owner
.
getForceGroup
()))
!=
0
)
return
dynamic_cast
<
CalcAmoebaHarmonicBondForceKernel
&
>
(
kernel
.
getImpl
()
).
execute
(
context
,
includeForces
,
includeEnergy
);
return
kernel
.
getAs
<
CalcAmoebaHarmonicBondForceKernel
>
().
execute
(
context
,
includeForces
,
includeEnergy
);
return
0.0
;
}
...
...
plugins/amoeba/openmmapi/src/AmoebaHarmonicInPlaneAngleForceImpl.cpp
View file @
b4044e73
...
...
@@ -47,12 +47,12 @@ AmoebaHarmonicInPlaneAngleForceImpl::~AmoebaHarmonicInPlaneAngleForceImpl() {
void
AmoebaHarmonicInPlaneAngleForceImpl
::
initialize
(
ContextImpl
&
context
)
{
kernel
=
context
.
getPlatform
().
createKernel
(
CalcAmoebaHarmonicInPlaneAngleForceKernel
::
Name
(),
context
);
dynamic_cast
<
CalcAmoebaHarmonicInPlaneAngleForceKernel
&
>
(
kernel
.
getImpl
()
).
initialize
(
context
.
getSystem
(),
owner
);
kernel
.
getAs
<
CalcAmoebaHarmonicInPlaneAngleForceKernel
>
().
initialize
(
context
.
getSystem
(),
owner
);
}
double
AmoebaHarmonicInPlaneAngleForceImpl
::
calcForcesAndEnergy
(
ContextImpl
&
context
,
bool
includeForces
,
bool
includeEnergy
,
int
groups
)
{
if
((
groups
&
(
1
<<
owner
.
getForceGroup
()))
!=
0
)
return
dynamic_cast
<
CalcAmoebaHarmonicInPlaneAngleForceKernel
&
>
(
kernel
.
getImpl
()
).
execute
(
context
,
includeForces
,
includeEnergy
);
return
kernel
.
getAs
<
CalcAmoebaHarmonicInPlaneAngleForceKernel
>
().
execute
(
context
,
includeForces
,
includeEnergy
);
return
0.0
;
}
...
...
plugins/amoeba/openmmapi/src/AmoebaMultipoleForceImpl.cpp
View file @
b4044e73
...
...
@@ -78,12 +78,12 @@ void AmoebaMultipoleForceImpl::initialize(ContextImpl& context) {
}
}
kernel
=
context
.
getPlatform
().
createKernel
(
CalcAmoebaMultipoleForceKernel
::
Name
(),
context
);
dynamic_cast
<
CalcAmoebaMultipoleForceKernel
&
>
(
kernel
.
getImpl
()
).
initialize
(
context
.
getSystem
(),
owner
);
kernel
.
getAs
<
CalcAmoebaMultipoleForceKernel
>
().
initialize
(
context
.
getSystem
(),
owner
);
}
double
AmoebaMultipoleForceImpl
::
calcForcesAndEnergy
(
ContextImpl
&
context
,
bool
includeForces
,
bool
includeEnergy
,
int
groups
)
{
if
((
groups
&
(
1
<<
owner
.
getForceGroup
()))
!=
0
)
return
dynamic_cast
<
CalcAmoebaMultipoleForceKernel
&
>
(
kernel
.
getImpl
()
).
execute
(
context
,
includeForces
,
includeEnergy
);
return
kernel
.
getAs
<
CalcAmoebaMultipoleForceKernel
>
().
execute
(
context
,
includeForces
,
includeEnergy
);
return
0.0
;
}
...
...
plugins/amoeba/openmmapi/src/AmoebaOutOfPlaneBendForceImpl.cpp
View file @
b4044e73
...
...
@@ -47,12 +47,12 @@ AmoebaOutOfPlaneBendForceImpl::~AmoebaOutOfPlaneBendForceImpl() {
void
AmoebaOutOfPlaneBendForceImpl
::
initialize
(
ContextImpl
&
context
)
{
kernel
=
context
.
getPlatform
().
createKernel
(
CalcAmoebaOutOfPlaneBendForceKernel
::
Name
(),
context
);
dynamic_cast
<
CalcAmoebaOutOfPlaneBendForceKernel
&
>
(
kernel
.
getImpl
()
).
initialize
(
context
.
getSystem
(),
owner
);
kernel
.
getAs
<
CalcAmoebaOutOfPlaneBendForceKernel
>
().
initialize
(
context
.
getSystem
(),
owner
);
}
double
AmoebaOutOfPlaneBendForceImpl
::
calcForcesAndEnergy
(
ContextImpl
&
context
,
bool
includeForces
,
bool
includeEnergy
,
int
groups
)
{
if
((
groups
&
(
1
<<
owner
.
getForceGroup
()))
!=
0
)
return
dynamic_cast
<
CalcAmoebaOutOfPlaneBendForceKernel
&
>
(
kernel
.
getImpl
()
).
execute
(
context
,
includeForces
,
includeEnergy
);
return
kernel
.
getAs
<
CalcAmoebaOutOfPlaneBendForceKernel
>
().
execute
(
context
,
includeForces
,
includeEnergy
);
return
0.0
;
}
...
...
plugins/amoeba/openmmapi/src/AmoebaPiTorsionForceImpl.cpp
View file @
b4044e73
...
...
@@ -47,12 +47,12 @@ AmoebaPiTorsionForceImpl::~AmoebaPiTorsionForceImpl() {
void
AmoebaPiTorsionForceImpl
::
initialize
(
ContextImpl
&
context
)
{
kernel
=
context
.
getPlatform
().
createKernel
(
CalcAmoebaPiTorsionForceKernel
::
Name
(),
context
);
dynamic_cast
<
CalcAmoebaPiTorsionForceKernel
&
>
(
kernel
.
getImpl
()
).
initialize
(
context
.
getSystem
(),
owner
);
kernel
.
getAs
<
CalcAmoebaPiTorsionForceKernel
>
().
initialize
(
context
.
getSystem
(),
owner
);
}
double
AmoebaPiTorsionForceImpl
::
calcForcesAndEnergy
(
ContextImpl
&
context
,
bool
includeForces
,
bool
includeEnergy
,
int
groups
)
{
if
((
groups
&
(
1
<<
owner
.
getForceGroup
()))
!=
0
)
return
dynamic_cast
<
CalcAmoebaPiTorsionForceKernel
&
>
(
kernel
.
getImpl
()
).
execute
(
context
,
includeForces
,
includeEnergy
);
return
kernel
.
getAs
<
CalcAmoebaPiTorsionForceKernel
>
().
execute
(
context
,
includeForces
,
includeEnergy
);
return
0.0
;
}
...
...
plugins/amoeba/openmmapi/src/AmoebaStretchBendForceImpl.cpp
View file @
b4044e73
...
...
@@ -47,12 +47,12 @@ AmoebaStretchBendForceImpl::~AmoebaStretchBendForceImpl() {
void
AmoebaStretchBendForceImpl
::
initialize
(
ContextImpl
&
context
)
{
kernel
=
context
.
getPlatform
().
createKernel
(
CalcAmoebaStretchBendForceKernel
::
Name
(),
context
);
dynamic_cast
<
CalcAmoebaStretchBendForceKernel
&
>
(
kernel
.
getImpl
()
).
initialize
(
context
.
getSystem
(),
owner
);
kernel
.
getAs
<
CalcAmoebaStretchBendForceKernel
>
().
initialize
(
context
.
getSystem
(),
owner
);
}
double
AmoebaStretchBendForceImpl
::
calcForcesAndEnergy
(
ContextImpl
&
context
,
bool
includeForces
,
bool
includeEnergy
,
int
groups
)
{
if
((
groups
&
(
1
<<
owner
.
getForceGroup
()))
!=
0
)
return
dynamic_cast
<
CalcAmoebaStretchBendForceKernel
&
>
(
kernel
.
getImpl
()
).
execute
(
context
,
includeForces
,
includeEnergy
);
return
kernel
.
getAs
<
CalcAmoebaStretchBendForceKernel
>
().
execute
(
context
,
includeForces
,
includeEnergy
);
return
0.0
;
}
...
...
plugins/amoeba/openmmapi/src/AmoebaTorsionForceImpl.cpp
View file @
b4044e73
...
...
@@ -47,12 +47,12 @@ AmoebaTorsionForceImpl::~AmoebaTorsionForceImpl() {
void
AmoebaTorsionForceImpl
::
initialize
(
ContextImpl
&
context
)
{
kernel
=
context
.
getPlatform
().
createKernel
(
CalcAmoebaTorsionForceKernel
::
Name
(),
context
);
dynamic_cast
<
CalcAmoebaTorsionForceKernel
&
>
(
kernel
.
getImpl
()
).
initialize
(
context
.
getSystem
(),
owner
);
kernel
.
getAs
<
CalcAmoebaTorsionForceKernel
>
().
initialize
(
context
.
getSystem
(),
owner
);
}
double
AmoebaTorsionForceImpl
::
calcForcesAndEnergy
(
ContextImpl
&
context
,
bool
includeForces
,
bool
includeEnergy
,
int
groups
)
{
if
((
groups
&
(
1
<<
owner
.
getForceGroup
()))
!=
0
)
return
dynamic_cast
<
CalcAmoebaTorsionForceKernel
&
>
(
kernel
.
getImpl
()
).
execute
(
context
,
includeForces
,
includeEnergy
);
return
kernel
.
getAs
<
CalcAmoebaTorsionForceKernel
>
().
execute
(
context
,
includeForces
,
includeEnergy
);
return
0.0
;
}
...
...
plugins/amoeba/openmmapi/src/AmoebaTorsionTorsionForceImpl.cpp
View file @
b4044e73
...
...
@@ -48,12 +48,12 @@ AmoebaTorsionTorsionForceImpl::~AmoebaTorsionTorsionForceImpl() {
void
AmoebaTorsionTorsionForceImpl
::
initialize
(
ContextImpl
&
context
)
{
kernel
=
context
.
getPlatform
().
createKernel
(
CalcAmoebaTorsionTorsionForceKernel
::
Name
(),
context
);
dynamic_cast
<
CalcAmoebaTorsionTorsionForceKernel
&
>
(
kernel
.
getImpl
()
).
initialize
(
context
.
getSystem
(),
owner
);
kernel
.
getAs
<
CalcAmoebaTorsionTorsionForceKernel
>
().
initialize
(
context
.
getSystem
(),
owner
);
}
double
AmoebaTorsionTorsionForceImpl
::
calcForcesAndEnergy
(
ContextImpl
&
context
,
bool
includeForces
,
bool
includeEnergy
,
int
groups
)
{
if
((
groups
&
(
1
<<
owner
.
getForceGroup
()))
!=
0
)
return
dynamic_cast
<
CalcAmoebaTorsionTorsionForceKernel
&
>
(
kernel
.
getImpl
()
).
execute
(
context
,
includeForces
,
includeEnergy
);
return
kernel
.
getAs
<
CalcAmoebaTorsionTorsionForceKernel
>
().
execute
(
context
,
includeForces
,
includeEnergy
);
return
0.0
;
}
...
...
plugins/amoeba/openmmapi/src/AmoebaUreyBradleyForceImpl.cpp
View file @
b4044e73
...
...
@@ -48,12 +48,12 @@ AmoebaUreyBradleyForceImpl::~AmoebaUreyBradleyForceImpl() {
void
AmoebaUreyBradleyForceImpl
::
initialize
(
ContextImpl
&
context
)
{
kernel
=
context
.
getPlatform
().
createKernel
(
CalcAmoebaUreyBradleyForceKernel
::
Name
(),
context
);
dynamic_cast
<
CalcAmoebaUreyBradleyForceKernel
&
>
(
kernel
.
getImpl
()
).
initialize
(
context
.
getSystem
(),
owner
);
kernel
.
getAs
<
CalcAmoebaUreyBradleyForceKernel
>
().
initialize
(
context
.
getSystem
(),
owner
);
}
double
AmoebaUreyBradleyForceImpl
::
calcForcesAndEnergy
(
ContextImpl
&
context
,
bool
includeForces
,
bool
includeEnergy
,
int
groups
)
{
if
((
groups
&
(
1
<<
owner
.
getForceGroup
()))
!=
0
)
return
dynamic_cast
<
CalcAmoebaUreyBradleyForceKernel
&
>
(
kernel
.
getImpl
()
).
execute
(
context
,
includeForces
,
includeEnergy
);
return
kernel
.
getAs
<
CalcAmoebaUreyBradleyForceKernel
>
().
execute
(
context
,
includeForces
,
includeEnergy
);
return
0.0
;
}
...
...
plugins/amoeba/openmmapi/src/AmoebaVdwForceImpl.cpp
View file @
b4044e73
...
...
@@ -52,12 +52,12 @@ void AmoebaVdwForceImpl::initialize(ContextImpl& context) {
throw
OpenMMException
(
"AmoebaVdwForce must have exactly as many particles as the System it belongs to."
);
kernel
=
context
.
getPlatform
().
createKernel
(
CalcAmoebaVdwForceKernel
::
Name
(),
context
);
dynamic_cast
<
CalcAmoebaVdwForceKernel
&
>
(
kernel
.
getImpl
()
).
initialize
(
context
.
getSystem
(),
owner
);
kernel
.
getAs
<
CalcAmoebaVdwForceKernel
>
().
initialize
(
context
.
getSystem
(),
owner
);
}
double
AmoebaVdwForceImpl
::
calcForcesAndEnergy
(
ContextImpl
&
context
,
bool
includeForces
,
bool
includeEnergy
,
int
groups
)
{
if
((
groups
&
(
1
<<
owner
.
getForceGroup
()))
!=
0
)
return
dynamic_cast
<
CalcAmoebaVdwForceKernel
&
>
(
kernel
.
getImpl
()
).
execute
(
context
,
includeForces
,
includeEnergy
);
return
kernel
.
getAs
<
CalcAmoebaVdwForceKernel
>
().
execute
(
context
,
includeForces
,
includeEnergy
);
return
0.0
;
}
...
...
plugins/amoeba/openmmapi/src/AmoebaWcaDispersionForceImpl.cpp
View file @
b4044e73
...
...
@@ -53,12 +53,12 @@ void AmoebaWcaDispersionForceImpl::initialize(ContextImpl& context) {
throw
OpenMMException
(
"AmoebaWcaDispersionForce must have exactly as many particles as the System it belongs to."
);
kernel
=
context
.
getPlatform
().
createKernel
(
CalcAmoebaWcaDispersionForceKernel
::
Name
(),
context
);
dynamic_cast
<
CalcAmoebaWcaDispersionForceKernel
&
>
(
kernel
.
getImpl
()
).
initialize
(
context
.
getSystem
(),
owner
);
kernel
.
getAs
<
CalcAmoebaWcaDispersionForceKernel
>
().
initialize
(
context
.
getSystem
(),
owner
);
}
double
AmoebaWcaDispersionForceImpl
::
calcForcesAndEnergy
(
ContextImpl
&
context
,
bool
includeForces
,
bool
includeEnergy
,
int
groups
)
{
if
((
groups
&
(
1
<<
owner
.
getForceGroup
()))
!=
0
)
return
dynamic_cast
<
CalcAmoebaWcaDispersionForceKernel
&
>
(
kernel
.
getImpl
()
).
execute
(
context
,
includeForces
,
includeEnergy
);
return
kernel
.
getAs
<
CalcAmoebaWcaDispersionForceKernel
>
().
execute
(
context
,
includeForces
,
includeEnergy
);
return
0.0
;
}
void
AmoebaWcaDispersionForceImpl
::
getMaximumDispersionEnergy
(
const
AmoebaWcaDispersionForce
&
force
,
int
particleIndex
,
double
&
maxDispersionEnergy
)
{
...
...
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