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tsoc
openmm
Commits
e62a6de6
Commit
e62a6de6
authored
Mar 14, 2012
by
Peter Eastman
Browse files
Added missing return values
parent
efd4a19a
Changes
16
Show whitespace changes
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Showing
16 changed files
with
16 additions
and
0 deletions
+16
-0
plugins/amoeba/openmmapi/src/AmoebaGeneralizedKirkwoodForceImpl.cpp
...oeba/openmmapi/src/AmoebaGeneralizedKirkwoodForceImpl.cpp
+1
-0
plugins/amoeba/openmmapi/src/AmoebaHarmonicAngleForceImpl.cpp
...ins/amoeba/openmmapi/src/AmoebaHarmonicAngleForceImpl.cpp
+1
-0
plugins/amoeba/openmmapi/src/AmoebaHarmonicBondForceImpl.cpp
plugins/amoeba/openmmapi/src/AmoebaHarmonicBondForceImpl.cpp
+1
-0
plugins/amoeba/openmmapi/src/AmoebaHarmonicInPlaneAngleForceImpl.cpp
...eba/openmmapi/src/AmoebaHarmonicInPlaneAngleForceImpl.cpp
+1
-0
plugins/amoeba/openmmapi/src/AmoebaMultipoleForceImpl.cpp
plugins/amoeba/openmmapi/src/AmoebaMultipoleForceImpl.cpp
+1
-0
plugins/amoeba/openmmapi/src/AmoebaOutOfPlaneBendForceImpl.cpp
...ns/amoeba/openmmapi/src/AmoebaOutOfPlaneBendForceImpl.cpp
+1
-0
plugins/amoeba/openmmapi/src/AmoebaPiTorsionForceImpl.cpp
plugins/amoeba/openmmapi/src/AmoebaPiTorsionForceImpl.cpp
+1
-0
plugins/amoeba/openmmapi/src/AmoebaStretchBendForceImpl.cpp
plugins/amoeba/openmmapi/src/AmoebaStretchBendForceImpl.cpp
+1
-0
plugins/amoeba/openmmapi/src/AmoebaTorsionForceImpl.cpp
plugins/amoeba/openmmapi/src/AmoebaTorsionForceImpl.cpp
+1
-0
plugins/amoeba/openmmapi/src/AmoebaTorsionTorsionForceImpl.cpp
...ns/amoeba/openmmapi/src/AmoebaTorsionTorsionForceImpl.cpp
+1
-0
plugins/amoeba/openmmapi/src/AmoebaUreyBradleyForceImpl.cpp
plugins/amoeba/openmmapi/src/AmoebaUreyBradleyForceImpl.cpp
+1
-0
plugins/amoeba/openmmapi/src/AmoebaVdwForceImpl.cpp
plugins/amoeba/openmmapi/src/AmoebaVdwForceImpl.cpp
+1
-0
plugins/amoeba/openmmapi/src/AmoebaWcaDispersionForceImpl.cpp
...ins/amoeba/openmmapi/src/AmoebaWcaDispersionForceImpl.cpp
+1
-0
plugins/freeEnergy/openmmapi/src/GBSAOBCSoftcoreForceImpl.cpp
...ins/freeEnergy/openmmapi/src/GBSAOBCSoftcoreForceImpl.cpp
+1
-0
plugins/freeEnergy/openmmapi/src/GBVISoftcoreForceImpl.cpp
plugins/freeEnergy/openmmapi/src/GBVISoftcoreForceImpl.cpp
+1
-0
plugins/freeEnergy/openmmapi/src/NonbondedSoftcoreForceImpl.cpp
...s/freeEnergy/openmmapi/src/NonbondedSoftcoreForceImpl.cpp
+1
-0
No files found.
plugins/amoeba/openmmapi/src/AmoebaGeneralizedKirkwoodForceImpl.cpp
View file @
e62a6de6
...
@@ -55,6 +55,7 @@ void AmoebaGeneralizedKirkwoodForceImpl::initialize(ContextImpl& context) {
...
@@ -55,6 +55,7 @@ void AmoebaGeneralizedKirkwoodForceImpl::initialize(ContextImpl& context) {
double
AmoebaGeneralizedKirkwoodForceImpl
::
calcForcesAndEnergy
(
ContextImpl
&
context
,
bool
includeForces
,
bool
includeEnergy
,
int
groups
)
{
double
AmoebaGeneralizedKirkwoodForceImpl
::
calcForcesAndEnergy
(
ContextImpl
&
context
,
bool
includeForces
,
bool
includeEnergy
,
int
groups
)
{
if
((
groups
&
(
1
<<
owner
.
getForceGroup
()))
!=
0
)
if
((
groups
&
(
1
<<
owner
.
getForceGroup
()))
!=
0
)
return
dynamic_cast
<
CalcAmoebaGeneralizedKirkwoodForceKernel
&>
(
kernel
.
getImpl
()).
execute
(
context
,
includeForces
,
includeEnergy
);
return
dynamic_cast
<
CalcAmoebaGeneralizedKirkwoodForceKernel
&>
(
kernel
.
getImpl
()).
execute
(
context
,
includeForces
,
includeEnergy
);
return
0.0
;
}
}
std
::
vector
<
std
::
string
>
AmoebaGeneralizedKirkwoodForceImpl
::
getKernelNames
()
{
std
::
vector
<
std
::
string
>
AmoebaGeneralizedKirkwoodForceImpl
::
getKernelNames
()
{
...
...
plugins/amoeba/openmmapi/src/AmoebaHarmonicAngleForceImpl.cpp
View file @
e62a6de6
...
@@ -53,6 +53,7 @@ void AmoebaHarmonicAngleForceImpl::initialize(ContextImpl& context) {
...
@@ -53,6 +53,7 @@ void AmoebaHarmonicAngleForceImpl::initialize(ContextImpl& context) {
double
AmoebaHarmonicAngleForceImpl
::
calcForcesAndEnergy
(
ContextImpl
&
context
,
bool
includeForces
,
bool
includeEnergy
,
int
groups
)
{
double
AmoebaHarmonicAngleForceImpl
::
calcForcesAndEnergy
(
ContextImpl
&
context
,
bool
includeForces
,
bool
includeEnergy
,
int
groups
)
{
if
((
groups
&
(
1
<<
owner
.
getForceGroup
()))
!=
0
)
if
((
groups
&
(
1
<<
owner
.
getForceGroup
()))
!=
0
)
return
dynamic_cast
<
CalcAmoebaHarmonicAngleForceKernel
&>
(
kernel
.
getImpl
()).
execute
(
context
,
includeForces
,
includeEnergy
);
return
dynamic_cast
<
CalcAmoebaHarmonicAngleForceKernel
&>
(
kernel
.
getImpl
()).
execute
(
context
,
includeForces
,
includeEnergy
);
return
0.0
;
}
}
std
::
vector
<
std
::
string
>
AmoebaHarmonicAngleForceImpl
::
getKernelNames
()
{
std
::
vector
<
std
::
string
>
AmoebaHarmonicAngleForceImpl
::
getKernelNames
()
{
...
...
plugins/amoeba/openmmapi/src/AmoebaHarmonicBondForceImpl.cpp
View file @
e62a6de6
...
@@ -54,6 +54,7 @@ void AmoebaHarmonicBondForceImpl::initialize(ContextImpl& context) {
...
@@ -54,6 +54,7 @@ void AmoebaHarmonicBondForceImpl::initialize(ContextImpl& context) {
double
AmoebaHarmonicBondForceImpl
::
calcForcesAndEnergy
(
ContextImpl
&
context
,
bool
includeForces
,
bool
includeEnergy
,
int
groups
)
{
double
AmoebaHarmonicBondForceImpl
::
calcForcesAndEnergy
(
ContextImpl
&
context
,
bool
includeForces
,
bool
includeEnergy
,
int
groups
)
{
if
((
groups
&
(
1
<<
owner
.
getForceGroup
()))
!=
0
)
if
((
groups
&
(
1
<<
owner
.
getForceGroup
()))
!=
0
)
return
dynamic_cast
<
CalcAmoebaHarmonicBondForceKernel
&>
(
kernel
.
getImpl
()).
execute
(
context
,
includeForces
,
includeEnergy
);
return
dynamic_cast
<
CalcAmoebaHarmonicBondForceKernel
&>
(
kernel
.
getImpl
()).
execute
(
context
,
includeForces
,
includeEnergy
);
return
0.0
;
}
}
std
::
vector
<
std
::
string
>
AmoebaHarmonicBondForceImpl
::
getKernelNames
()
{
std
::
vector
<
std
::
string
>
AmoebaHarmonicBondForceImpl
::
getKernelNames
()
{
...
...
plugins/amoeba/openmmapi/src/AmoebaHarmonicInPlaneAngleForceImpl.cpp
View file @
e62a6de6
...
@@ -53,6 +53,7 @@ void AmoebaHarmonicInPlaneAngleForceImpl::initialize(ContextImpl& context) {
...
@@ -53,6 +53,7 @@ void AmoebaHarmonicInPlaneAngleForceImpl::initialize(ContextImpl& context) {
double
AmoebaHarmonicInPlaneAngleForceImpl
::
calcForcesAndEnergy
(
ContextImpl
&
context
,
bool
includeForces
,
bool
includeEnergy
,
int
groups
)
{
double
AmoebaHarmonicInPlaneAngleForceImpl
::
calcForcesAndEnergy
(
ContextImpl
&
context
,
bool
includeForces
,
bool
includeEnergy
,
int
groups
)
{
if
((
groups
&
(
1
<<
owner
.
getForceGroup
()))
!=
0
)
if
((
groups
&
(
1
<<
owner
.
getForceGroup
()))
!=
0
)
return
dynamic_cast
<
CalcAmoebaHarmonicInPlaneAngleForceKernel
&>
(
kernel
.
getImpl
()).
execute
(
context
,
includeForces
,
includeEnergy
);
return
dynamic_cast
<
CalcAmoebaHarmonicInPlaneAngleForceKernel
&>
(
kernel
.
getImpl
()).
execute
(
context
,
includeForces
,
includeEnergy
);
return
0.0
;
}
}
std
::
vector
<
std
::
string
>
AmoebaHarmonicInPlaneAngleForceImpl
::
getKernelNames
()
{
std
::
vector
<
std
::
string
>
AmoebaHarmonicInPlaneAngleForceImpl
::
getKernelNames
()
{
...
...
plugins/amoeba/openmmapi/src/AmoebaMultipoleForceImpl.cpp
View file @
e62a6de6
...
@@ -84,6 +84,7 @@ void AmoebaMultipoleForceImpl::initialize(ContextImpl& context) {
...
@@ -84,6 +84,7 @@ void AmoebaMultipoleForceImpl::initialize(ContextImpl& context) {
double
AmoebaMultipoleForceImpl
::
calcForcesAndEnergy
(
ContextImpl
&
context
,
bool
includeForces
,
bool
includeEnergy
,
int
groups
)
{
double
AmoebaMultipoleForceImpl
::
calcForcesAndEnergy
(
ContextImpl
&
context
,
bool
includeForces
,
bool
includeEnergy
,
int
groups
)
{
if
((
groups
&
(
1
<<
owner
.
getForceGroup
()))
!=
0
)
if
((
groups
&
(
1
<<
owner
.
getForceGroup
()))
!=
0
)
return
dynamic_cast
<
CalcAmoebaMultipoleForceKernel
&>
(
kernel
.
getImpl
()).
execute
(
context
,
includeForces
,
includeEnergy
);
return
dynamic_cast
<
CalcAmoebaMultipoleForceKernel
&>
(
kernel
.
getImpl
()).
execute
(
context
,
includeForces
,
includeEnergy
);
return
0.0
;
}
}
std
::
vector
<
std
::
string
>
AmoebaMultipoleForceImpl
::
getKernelNames
()
{
std
::
vector
<
std
::
string
>
AmoebaMultipoleForceImpl
::
getKernelNames
()
{
...
...
plugins/amoeba/openmmapi/src/AmoebaOutOfPlaneBendForceImpl.cpp
View file @
e62a6de6
...
@@ -53,6 +53,7 @@ void AmoebaOutOfPlaneBendForceImpl::initialize(ContextImpl& context) {
...
@@ -53,6 +53,7 @@ void AmoebaOutOfPlaneBendForceImpl::initialize(ContextImpl& context) {
double
AmoebaOutOfPlaneBendForceImpl
::
calcForcesAndEnergy
(
ContextImpl
&
context
,
bool
includeForces
,
bool
includeEnergy
,
int
groups
)
{
double
AmoebaOutOfPlaneBendForceImpl
::
calcForcesAndEnergy
(
ContextImpl
&
context
,
bool
includeForces
,
bool
includeEnergy
,
int
groups
)
{
if
((
groups
&
(
1
<<
owner
.
getForceGroup
()))
!=
0
)
if
((
groups
&
(
1
<<
owner
.
getForceGroup
()))
!=
0
)
return
dynamic_cast
<
CalcAmoebaOutOfPlaneBendForceKernel
&>
(
kernel
.
getImpl
()).
execute
(
context
,
includeForces
,
includeEnergy
);
return
dynamic_cast
<
CalcAmoebaOutOfPlaneBendForceKernel
&>
(
kernel
.
getImpl
()).
execute
(
context
,
includeForces
,
includeEnergy
);
return
0.0
;
}
}
std
::
vector
<
std
::
string
>
AmoebaOutOfPlaneBendForceImpl
::
getKernelNames
()
{
std
::
vector
<
std
::
string
>
AmoebaOutOfPlaneBendForceImpl
::
getKernelNames
()
{
...
...
plugins/amoeba/openmmapi/src/AmoebaPiTorsionForceImpl.cpp
View file @
e62a6de6
...
@@ -53,6 +53,7 @@ void AmoebaPiTorsionForceImpl::initialize(ContextImpl& context) {
...
@@ -53,6 +53,7 @@ void AmoebaPiTorsionForceImpl::initialize(ContextImpl& context) {
double
AmoebaPiTorsionForceImpl
::
calcForcesAndEnergy
(
ContextImpl
&
context
,
bool
includeForces
,
bool
includeEnergy
,
int
groups
)
{
double
AmoebaPiTorsionForceImpl
::
calcForcesAndEnergy
(
ContextImpl
&
context
,
bool
includeForces
,
bool
includeEnergy
,
int
groups
)
{
if
((
groups
&
(
1
<<
owner
.
getForceGroup
()))
!=
0
)
if
((
groups
&
(
1
<<
owner
.
getForceGroup
()))
!=
0
)
return
dynamic_cast
<
CalcAmoebaPiTorsionForceKernel
&>
(
kernel
.
getImpl
()).
execute
(
context
,
includeForces
,
includeEnergy
);
return
dynamic_cast
<
CalcAmoebaPiTorsionForceKernel
&>
(
kernel
.
getImpl
()).
execute
(
context
,
includeForces
,
includeEnergy
);
return
0.0
;
}
}
std
::
vector
<
std
::
string
>
AmoebaPiTorsionForceImpl
::
getKernelNames
()
{
std
::
vector
<
std
::
string
>
AmoebaPiTorsionForceImpl
::
getKernelNames
()
{
...
...
plugins/amoeba/openmmapi/src/AmoebaStretchBendForceImpl.cpp
View file @
e62a6de6
...
@@ -53,6 +53,7 @@ void AmoebaStretchBendForceImpl::initialize(ContextImpl& context) {
...
@@ -53,6 +53,7 @@ void AmoebaStretchBendForceImpl::initialize(ContextImpl& context) {
double
AmoebaStretchBendForceImpl
::
calcForcesAndEnergy
(
ContextImpl
&
context
,
bool
includeForces
,
bool
includeEnergy
,
int
groups
)
{
double
AmoebaStretchBendForceImpl
::
calcForcesAndEnergy
(
ContextImpl
&
context
,
bool
includeForces
,
bool
includeEnergy
,
int
groups
)
{
if
((
groups
&
(
1
<<
owner
.
getForceGroup
()))
!=
0
)
if
((
groups
&
(
1
<<
owner
.
getForceGroup
()))
!=
0
)
return
dynamic_cast
<
CalcAmoebaStretchBendForceKernel
&>
(
kernel
.
getImpl
()).
execute
(
context
,
includeForces
,
includeEnergy
);
return
dynamic_cast
<
CalcAmoebaStretchBendForceKernel
&>
(
kernel
.
getImpl
()).
execute
(
context
,
includeForces
,
includeEnergy
);
return
0.0
;
}
}
std
::
vector
<
std
::
string
>
AmoebaStretchBendForceImpl
::
getKernelNames
()
{
std
::
vector
<
std
::
string
>
AmoebaStretchBendForceImpl
::
getKernelNames
()
{
...
...
plugins/amoeba/openmmapi/src/AmoebaTorsionForceImpl.cpp
View file @
e62a6de6
...
@@ -53,6 +53,7 @@ void AmoebaTorsionForceImpl::initialize(ContextImpl& context) {
...
@@ -53,6 +53,7 @@ void AmoebaTorsionForceImpl::initialize(ContextImpl& context) {
double
AmoebaTorsionForceImpl
::
calcForcesAndEnergy
(
ContextImpl
&
context
,
bool
includeForces
,
bool
includeEnergy
,
int
groups
)
{
double
AmoebaTorsionForceImpl
::
calcForcesAndEnergy
(
ContextImpl
&
context
,
bool
includeForces
,
bool
includeEnergy
,
int
groups
)
{
if
((
groups
&
(
1
<<
owner
.
getForceGroup
()))
!=
0
)
if
((
groups
&
(
1
<<
owner
.
getForceGroup
()))
!=
0
)
return
dynamic_cast
<
CalcAmoebaTorsionForceKernel
&>
(
kernel
.
getImpl
()).
execute
(
context
,
includeForces
,
includeEnergy
);
return
dynamic_cast
<
CalcAmoebaTorsionForceKernel
&>
(
kernel
.
getImpl
()).
execute
(
context
,
includeForces
,
includeEnergy
);
return
0.0
;
}
}
std
::
vector
<
std
::
string
>
AmoebaTorsionForceImpl
::
getKernelNames
()
{
std
::
vector
<
std
::
string
>
AmoebaTorsionForceImpl
::
getKernelNames
()
{
...
...
plugins/amoeba/openmmapi/src/AmoebaTorsionTorsionForceImpl.cpp
View file @
e62a6de6
...
@@ -54,6 +54,7 @@ void AmoebaTorsionTorsionForceImpl::initialize(ContextImpl& context) {
...
@@ -54,6 +54,7 @@ void AmoebaTorsionTorsionForceImpl::initialize(ContextImpl& context) {
double
AmoebaTorsionTorsionForceImpl
::
calcForcesAndEnergy
(
ContextImpl
&
context
,
bool
includeForces
,
bool
includeEnergy
,
int
groups
)
{
double
AmoebaTorsionTorsionForceImpl
::
calcForcesAndEnergy
(
ContextImpl
&
context
,
bool
includeForces
,
bool
includeEnergy
,
int
groups
)
{
if
((
groups
&
(
1
<<
owner
.
getForceGroup
()))
!=
0
)
if
((
groups
&
(
1
<<
owner
.
getForceGroup
()))
!=
0
)
return
dynamic_cast
<
CalcAmoebaTorsionTorsionForceKernel
&>
(
kernel
.
getImpl
()).
execute
(
context
,
includeForces
,
includeEnergy
);
return
dynamic_cast
<
CalcAmoebaTorsionTorsionForceKernel
&>
(
kernel
.
getImpl
()).
execute
(
context
,
includeForces
,
includeEnergy
);
return
0.0
;
}
}
struct
IntPair
{
struct
IntPair
{
...
...
plugins/amoeba/openmmapi/src/AmoebaUreyBradleyForceImpl.cpp
View file @
e62a6de6
...
@@ -54,6 +54,7 @@ void AmoebaUreyBradleyForceImpl::initialize(ContextImpl& context) {
...
@@ -54,6 +54,7 @@ void AmoebaUreyBradleyForceImpl::initialize(ContextImpl& context) {
double
AmoebaUreyBradleyForceImpl
::
calcForcesAndEnergy
(
ContextImpl
&
context
,
bool
includeForces
,
bool
includeEnergy
,
int
groups
)
{
double
AmoebaUreyBradleyForceImpl
::
calcForcesAndEnergy
(
ContextImpl
&
context
,
bool
includeForces
,
bool
includeEnergy
,
int
groups
)
{
if
((
groups
&
(
1
<<
owner
.
getForceGroup
()))
!=
0
)
if
((
groups
&
(
1
<<
owner
.
getForceGroup
()))
!=
0
)
return
dynamic_cast
<
CalcAmoebaUreyBradleyForceKernel
&>
(
kernel
.
getImpl
()).
execute
(
context
,
includeForces
,
includeEnergy
);
return
dynamic_cast
<
CalcAmoebaUreyBradleyForceKernel
&>
(
kernel
.
getImpl
()).
execute
(
context
,
includeForces
,
includeEnergy
);
return
0.0
;
}
}
std
::
vector
<
std
::
string
>
AmoebaUreyBradleyForceImpl
::
getKernelNames
()
{
std
::
vector
<
std
::
string
>
AmoebaUreyBradleyForceImpl
::
getKernelNames
()
{
...
...
plugins/amoeba/openmmapi/src/AmoebaVdwForceImpl.cpp
View file @
e62a6de6
...
@@ -58,6 +58,7 @@ void AmoebaVdwForceImpl::initialize(ContextImpl& context) {
...
@@ -58,6 +58,7 @@ void AmoebaVdwForceImpl::initialize(ContextImpl& context) {
double
AmoebaVdwForceImpl
::
calcForcesAndEnergy
(
ContextImpl
&
context
,
bool
includeForces
,
bool
includeEnergy
,
int
groups
)
{
double
AmoebaVdwForceImpl
::
calcForcesAndEnergy
(
ContextImpl
&
context
,
bool
includeForces
,
bool
includeEnergy
,
int
groups
)
{
if
((
groups
&
(
1
<<
owner
.
getForceGroup
()))
!=
0
)
if
((
groups
&
(
1
<<
owner
.
getForceGroup
()))
!=
0
)
return
dynamic_cast
<
CalcAmoebaVdwForceKernel
&>
(
kernel
.
getImpl
()).
execute
(
context
,
includeForces
,
includeEnergy
);
return
dynamic_cast
<
CalcAmoebaVdwForceKernel
&>
(
kernel
.
getImpl
()).
execute
(
context
,
includeForces
,
includeEnergy
);
return
0.0
;
}
}
std
::
vector
<
std
::
string
>
AmoebaVdwForceImpl
::
getKernelNames
()
{
std
::
vector
<
std
::
string
>
AmoebaVdwForceImpl
::
getKernelNames
()
{
...
...
plugins/amoeba/openmmapi/src/AmoebaWcaDispersionForceImpl.cpp
View file @
e62a6de6
...
@@ -59,6 +59,7 @@ void AmoebaWcaDispersionForceImpl::initialize(ContextImpl& context) {
...
@@ -59,6 +59,7 @@ void AmoebaWcaDispersionForceImpl::initialize(ContextImpl& context) {
double
AmoebaWcaDispersionForceImpl
::
calcForcesAndEnergy
(
ContextImpl
&
context
,
bool
includeForces
,
bool
includeEnergy
,
int
groups
)
{
double
AmoebaWcaDispersionForceImpl
::
calcForcesAndEnergy
(
ContextImpl
&
context
,
bool
includeForces
,
bool
includeEnergy
,
int
groups
)
{
if
((
groups
&
(
1
<<
owner
.
getForceGroup
()))
!=
0
)
if
((
groups
&
(
1
<<
owner
.
getForceGroup
()))
!=
0
)
return
dynamic_cast
<
CalcAmoebaWcaDispersionForceKernel
&>
(
kernel
.
getImpl
()).
execute
(
context
,
includeForces
,
includeEnergy
);
return
dynamic_cast
<
CalcAmoebaWcaDispersionForceKernel
&>
(
kernel
.
getImpl
()).
execute
(
context
,
includeForces
,
includeEnergy
);
return
0.0
;
}
}
void
AmoebaWcaDispersionForceImpl
::
getMaximumDispersionEnergy
(
const
AmoebaWcaDispersionForce
&
force
,
int
particleIndex
,
double
&
maxDispersionEnergy
)
{
void
AmoebaWcaDispersionForceImpl
::
getMaximumDispersionEnergy
(
const
AmoebaWcaDispersionForce
&
force
,
int
particleIndex
,
double
&
maxDispersionEnergy
)
{
...
...
plugins/freeEnergy/openmmapi/src/GBSAOBCSoftcoreForceImpl.cpp
View file @
e62a6de6
...
@@ -51,6 +51,7 @@ void GBSAOBCSoftcoreForceImpl::initialize(ContextImpl& context) {
...
@@ -51,6 +51,7 @@ void GBSAOBCSoftcoreForceImpl::initialize(ContextImpl& context) {
double
GBSAOBCSoftcoreForceImpl
::
calcForcesAndEnergy
(
ContextImpl
&
context
,
bool
includeForces
,
bool
includeEnergy
,
int
groups
)
{
double
GBSAOBCSoftcoreForceImpl
::
calcForcesAndEnergy
(
ContextImpl
&
context
,
bool
includeForces
,
bool
includeEnergy
,
int
groups
)
{
if
((
groups
&
(
1
<<
owner
.
getForceGroup
()))
!=
0
)
if
((
groups
&
(
1
<<
owner
.
getForceGroup
()))
!=
0
)
return
dynamic_cast
<
CalcGBSAOBCSoftcoreForceKernel
&>
(
kernel
.
getImpl
()).
execute
(
context
,
includeForces
,
includeEnergy
);
return
dynamic_cast
<
CalcGBSAOBCSoftcoreForceKernel
&>
(
kernel
.
getImpl
()).
execute
(
context
,
includeForces
,
includeEnergy
);
return
0.0
;
}
}
std
::
vector
<
std
::
string
>
GBSAOBCSoftcoreForceImpl
::
getKernelNames
()
{
std
::
vector
<
std
::
string
>
GBSAOBCSoftcoreForceImpl
::
getKernelNames
()
{
...
...
plugins/freeEnergy/openmmapi/src/GBVISoftcoreForceImpl.cpp
View file @
e62a6de6
...
@@ -264,6 +264,7 @@ void GBVISoftcoreForceImpl::findScaledRadii( int numberOfParticles, const std::v
...
@@ -264,6 +264,7 @@ void GBVISoftcoreForceImpl::findScaledRadii( int numberOfParticles, const std::v
double
GBVISoftcoreForceImpl
::
calcForcesAndEnergy
(
ContextImpl
&
context
,
bool
includeForces
,
bool
includeEnergy
,
int
groups
)
{
double
GBVISoftcoreForceImpl
::
calcForcesAndEnergy
(
ContextImpl
&
context
,
bool
includeForces
,
bool
includeEnergy
,
int
groups
)
{
if
((
groups
&
(
1
<<
owner
.
getForceGroup
()))
!=
0
)
if
((
groups
&
(
1
<<
owner
.
getForceGroup
()))
!=
0
)
return
dynamic_cast
<
CalcGBVISoftcoreForceKernel
&>
(
kernel
.
getImpl
()).
execute
(
context
,
includeForces
,
includeEnergy
);
return
dynamic_cast
<
CalcGBVISoftcoreForceKernel
&>
(
kernel
.
getImpl
()).
execute
(
context
,
includeForces
,
includeEnergy
);
return
0.0
;
}
}
std
::
vector
<
std
::
string
>
GBVISoftcoreForceImpl
::
getKernelNames
()
{
std
::
vector
<
std
::
string
>
GBVISoftcoreForceImpl
::
getKernelNames
()
{
...
...
plugins/freeEnergy/openmmapi/src/NonbondedSoftcoreForceImpl.cpp
View file @
e62a6de6
...
@@ -90,6 +90,7 @@ void NonbondedSoftcoreForceImpl::initialize(ContextImpl& context) {
...
@@ -90,6 +90,7 @@ void NonbondedSoftcoreForceImpl::initialize(ContextImpl& context) {
double
NonbondedSoftcoreForceImpl
::
calcForcesAndEnergy
(
ContextImpl
&
context
,
bool
includeForces
,
bool
includeEnergy
,
int
groups
)
{
double
NonbondedSoftcoreForceImpl
::
calcForcesAndEnergy
(
ContextImpl
&
context
,
bool
includeForces
,
bool
includeEnergy
,
int
groups
)
{
if
((
groups
&
(
1
<<
owner
.
getForceGroup
()))
!=
0
)
if
((
groups
&
(
1
<<
owner
.
getForceGroup
()))
!=
0
)
return
dynamic_cast
<
CalcNonbondedSoftcoreForceKernel
&>
(
kernel
.
getImpl
()).
execute
(
context
,
includeForces
,
includeEnergy
);
return
dynamic_cast
<
CalcNonbondedSoftcoreForceKernel
&>
(
kernel
.
getImpl
()).
execute
(
context
,
includeForces
,
includeEnergy
);
return
0.0
;
}
}
std
::
vector
<
std
::
string
>
NonbondedSoftcoreForceImpl
::
getKernelNames
()
{
std
::
vector
<
std
::
string
>
NonbondedSoftcoreForceImpl
::
getKernelNames
()
{
...
...
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