Refactored ForceImpl, lots of KernelImpl subclasses, and other related classes...

Refactored ForceImpl, lots of KernelImpl subclasses, and other related classes to avoid redundant calculations when requesting a State with both forces and energies

plugins/amoeba/openmmapi/include/internal/AmoebaStretchBendForceImpl.h

@@ -56,8 +56,7 @@ public:
     void updateContextState(ContextImpl& context) {
         // This force field doesn't update the state directly.
     }
-    void calcForces(ContextImpl& context );
-    double calcEnergy(ContextImpl& context);
+    double calcForcesAndEnergy(ContextImpl& context, bool includeForces, bool includeEnergy);
     std::map<std::string, double> getDefaultParameters() {
         return std::map<std::string, double>(); // This force field doesn't define any parameters.
     }

plugins/amoeba/openmmapi/include/internal/AmoebaTorsionForceImpl.h

@@ -57,8 +57,7 @@ public:
     void updateContextState(ContextImpl& context) {
         // This force field doesn't update the state directly.
     }
-    void calcForces(ContextImpl& context );
-    double calcEnergy(ContextImpl& context);
+    double calcForcesAndEnergy(ContextImpl& context, bool includeForces, bool includeEnergy);
     std::map<std::string, double> getDefaultParameters() {
         return std::map<std::string, double>(); // This force field doesn't define any parameters.
     }

plugins/amoeba/openmmapi/include/internal/AmoebaTorsionTorsionForceImpl.h

@@ -55,8 +55,7 @@ public:
     void updateContextState(ContextImpl& context) {
         // This force field doesn't update the state directly.
     }
-    void calcForces(ContextImpl& context );
-    double calcEnergy(ContextImpl& context);
+    double calcForcesAndEnergy(ContextImpl& context, bool includeForces, bool includeEnergy);
     std::map<std::string, double> getDefaultParameters() {
         return std::map<std::string, double>(); // This force field doesn't define any parameters.
     }

plugins/amoeba/openmmapi/include/internal/AmoebaVdwForceImpl.h

@@ -56,8 +56,7 @@ public:
     void updateContextState(ContextImpl& context) {
         // This force field doesn't update the state directly.
     }
-    void calcForces(ContextImpl& context );
-    double calcEnergy(ContextImpl& context);
+    double calcForcesAndEnergy(ContextImpl& context, bool includeForces, bool includeEnergy);
     std::map<std::string, double> getDefaultParameters() {
         return std::map<std::string, double>(); // This force field doesn't define any parameters.
     }

plugins/amoeba/openmmapi/include/internal/AmoebaWcaDispersionForceImpl.h

@@ -56,8 +56,7 @@ public:
     void updateContextState(ContextImpl& context) {
         // This force field doesn't update the state directly.
     }
-    void calcForces(ContextImpl& context );
-    double calcEnergy(ContextImpl& context);
+    double calcForcesAndEnergy(ContextImpl& context, bool includeForces, bool includeEnergy);
     std::map<std::string, double> getDefaultParameters() {
         return std::map<std::string, double>(); // This force field doesn't define any parameters.
     }

plugins/amoeba/openmmapi/src/AmoebaGeneralizedKirkwoodForceImpl.cpp

@@ -46,12 +46,8 @@ void AmoebaGeneralizedKirkwoodForceImpl::initialize(ContextImpl& context) {
     dynamic_cast<CalcAmoebaGeneralizedKirkwoodForceKernel&>(kernel.getImpl()).initialize(context.getSystem(), owner);
 }
 
-void AmoebaGeneralizedKirkwoodForceImpl::calcForces(ContextImpl& context) {
-    dynamic_cast<CalcAmoebaGeneralizedKirkwoodForceKernel&>(kernel.getImpl()).executeForces(context);
-}
-
-double AmoebaGeneralizedKirkwoodForceImpl::calcEnergy(ContextImpl& context) {
-    return dynamic_cast<CalcAmoebaGeneralizedKirkwoodForceKernel&>(kernel.getImpl()).executeEnergy(context);
+double AmoebaGeneralizedKirkwoodForceImpl::calcForcesAndEnergy(ContextImpl& context, bool includeForces, bool includeEnergy) {
+    return dynamic_cast<CalcAmoebaGeneralizedKirkwoodForceKernel&>(kernel.getImpl()).execute(context, includeForces, includeEnergy);
 }
 
 std::vector<std::string> AmoebaGeneralizedKirkwoodForceImpl::getKernelNames() {

plugins/amoeba/openmmapi/src/AmoebaHarmonicAngleForceImpl.cpp

@@ -50,12 +50,8 @@ void AmoebaHarmonicAngleForceImpl::initialize(ContextImpl& context) {
     dynamic_cast<CalcAmoebaHarmonicAngleForceKernel&>(kernel.getImpl()).initialize(context.getSystem(), owner);
 }
 
-void AmoebaHarmonicAngleForceImpl::calcForces(ContextImpl& context ) {
-    dynamic_cast<CalcAmoebaHarmonicAngleForceKernel&>(kernel.getImpl()).executeForces(context);
-}
-
-double AmoebaHarmonicAngleForceImpl::calcEnergy(ContextImpl& context) {
-    return dynamic_cast<CalcAmoebaHarmonicAngleForceKernel&>(kernel.getImpl()).executeEnergy(context);
+double AmoebaHarmonicAngleForceImpl::calcForcesAndEnergy(ContextImpl& context, bool includeForces, bool includeEnergy) {
+    return dynamic_cast<CalcAmoebaHarmonicAngleForceKernel&>(kernel.getImpl()).execute(context, includeForces, includeEnergy);
 }
 
 std::vector<std::string> AmoebaHarmonicAngleForceImpl::getKernelNames() {

plugins/amoeba/openmmapi/src/AmoebaHarmonicBondForceImpl.cpp

@@ -51,12 +51,8 @@ void AmoebaHarmonicBondForceImpl::initialize(ContextImpl& context) {
     dynamic_cast<CalcAmoebaHarmonicBondForceKernel&>(kernel.getImpl()).initialize(context.getSystem(), owner);
 }
 
-void AmoebaHarmonicBondForceImpl::calcForces(ContextImpl& context ) {
-    dynamic_cast<CalcAmoebaHarmonicBondForceKernel&>(kernel.getImpl()).executeForces(context);
-}
-
-double AmoebaHarmonicBondForceImpl::calcEnergy(ContextImpl& context) {
-   return dynamic_cast<CalcAmoebaHarmonicBondForceKernel&>(kernel.getImpl()).executeEnergy(context);
+double AmoebaHarmonicBondForceImpl::calcForcesAndEnergy(ContextImpl& context, bool includeForces, bool includeEnergy) {
+    return dynamic_cast<CalcAmoebaHarmonicBondForceKernel&>(kernel.getImpl()).execute(context, includeForces, includeEnergy);
 }
 
 std::vector<std::string> AmoebaHarmonicBondForceImpl::getKernelNames() {

plugins/amoeba/openmmapi/src/AmoebaHarmonicInPlaneAngleForceImpl.cpp

@@ -50,12 +50,8 @@ void AmoebaHarmonicInPlaneAngleForceImpl::initialize(ContextImpl& context) {
     dynamic_cast<CalcAmoebaHarmonicInPlaneAngleForceKernel&>(kernel.getImpl()).initialize(context.getSystem(), owner);
 }
 
-void AmoebaHarmonicInPlaneAngleForceImpl::calcForces(ContextImpl& context ) {
-    dynamic_cast<CalcAmoebaHarmonicInPlaneAngleForceKernel&>(kernel.getImpl()).executeForces(context);
-}
-
-double AmoebaHarmonicInPlaneAngleForceImpl::calcEnergy(ContextImpl& context) {
-    return dynamic_cast<CalcAmoebaHarmonicInPlaneAngleForceKernel&>(kernel.getImpl()).executeEnergy(context);
+double AmoebaHarmonicInPlaneAngleForceImpl::calcForcesAndEnergy(ContextImpl& context, bool includeForces, bool includeEnergy) {
+    return dynamic_cast<CalcAmoebaHarmonicInPlaneAngleForceKernel&>(kernel.getImpl()).execute(context, includeForces, includeEnergy);
 }
 
 std::vector<std::string> AmoebaHarmonicInPlaneAngleForceImpl::getKernelNames() {

plugins/amoeba/openmmapi/src/AmoebaMultipoleForceImpl.cpp

@@ -48,12 +48,8 @@ void AmoebaMultipoleForceImpl::initialize(ContextImpl& context) {
     dynamic_cast<CalcAmoebaMultipoleForceKernel&>(kernel.getImpl()).initialize(context.getSystem(), owner);
 }
 
-void AmoebaMultipoleForceImpl::calcForces(ContextImpl& context ) {
-    dynamic_cast<CalcAmoebaMultipoleForceKernel&>(kernel.getImpl()).executeForces(context);
-}
-
-double AmoebaMultipoleForceImpl::calcEnergy(ContextImpl& context) {
-    return dynamic_cast<CalcAmoebaMultipoleForceKernel&>(kernel.getImpl()).executeEnergy(context);
+double AmoebaMultipoleForceImpl::calcForcesAndEnergy(ContextImpl& context, bool includeForces, bool includeEnergy) {
+    return dynamic_cast<CalcAmoebaMultipoleForceKernel&>(kernel.getImpl()).execute(context, includeForces, includeEnergy);
 }
 
 std::vector<std::string> AmoebaMultipoleForceImpl::getKernelNames() {

plugins/amoeba/openmmapi/src/AmoebaOutOfPlaneBendForceImpl.cpp

@@ -50,12 +50,8 @@ void AmoebaOutOfPlaneBendForceImpl::initialize(ContextImpl& context) {
     dynamic_cast<CalcAmoebaOutOfPlaneBendForceKernel&>(kernel.getImpl()).initialize(context.getSystem(), owner);
 }
 
-void AmoebaOutOfPlaneBendForceImpl::calcForces(ContextImpl& context ) {
-    dynamic_cast<CalcAmoebaOutOfPlaneBendForceKernel&>(kernel.getImpl()).executeForces(context);
-}
-
-double AmoebaOutOfPlaneBendForceImpl::calcEnergy(ContextImpl& context) {
-    return dynamic_cast<CalcAmoebaOutOfPlaneBendForceKernel&>(kernel.getImpl()).executeEnergy(context);
+double AmoebaOutOfPlaneBendForceImpl::calcForcesAndEnergy(ContextImpl& context, bool includeForces, bool includeEnergy) {
+    return dynamic_cast<CalcAmoebaOutOfPlaneBendForceKernel&>(kernel.getImpl()).execute(context, includeForces, includeEnergy);
 }
 
 std::vector<std::string> AmoebaOutOfPlaneBendForceImpl::getKernelNames() {

plugins/amoeba/openmmapi/src/AmoebaPiTorsionForceImpl.cpp

@@ -50,12 +50,8 @@ void AmoebaPiTorsionForceImpl::initialize(ContextImpl& context) {
     dynamic_cast<CalcAmoebaPiTorsionForceKernel&>(kernel.getImpl()).initialize(context.getSystem(), owner);
 }
 
-void AmoebaPiTorsionForceImpl::calcForces(ContextImpl& context ) {
-    dynamic_cast<CalcAmoebaPiTorsionForceKernel&>(kernel.getImpl()).executeForces(context);
-}
-
-double AmoebaPiTorsionForceImpl::calcEnergy(ContextImpl& context) {
-    return dynamic_cast<CalcAmoebaPiTorsionForceKernel&>(kernel.getImpl()).executeEnergy(context);
+double AmoebaPiTorsionForceImpl::calcForcesAndEnergy(ContextImpl& context, bool includeForces, bool includeEnergy) {
+    return dynamic_cast<CalcAmoebaPiTorsionForceKernel&>(kernel.getImpl()).execute(context, includeForces, includeEnergy);
 }
 
 std::vector<std::string> AmoebaPiTorsionForceImpl::getKernelNames() {

plugins/amoeba/openmmapi/src/AmoebaSASAForceImpl.cpp

@@ -46,12 +46,8 @@ void AmoebaSASAForceImpl::initialize(ContextImpl& context) {
     dynamic_cast<CalcAmoebaSASAForceKernel&>(kernel.getImpl()).initialize(context.getSystem(), owner);
 }
 
-void AmoebaSASAForceImpl::calcForces(ContextImpl& context) {
-    dynamic_cast<CalcAmoebaSASAForceKernel&>(kernel.getImpl()).executeForces(context);
-}
-
-double AmoebaSASAForceImpl::calcEnergy(ContextImpl& context) {
-    return dynamic_cast<CalcAmoebaSASAForceKernel&>(kernel.getImpl()).executeEnergy(context);
+double AmoebaSASAForceImpl::calcForcesAndEnergy(ContextImpl& context, bool includeForces, bool includeEnergy) {
+    return dynamic_cast<CalcAmoebaSASAForceKernel&>(kernel.getImpl()).execute(context, includeForces, includeEnergy);
 }
 
 std::vector<std::string> AmoebaSASAForceImpl::getKernelNames() {

plugins/amoeba/openmmapi/src/AmoebaStretchBendForceImpl.cpp

@@ -50,12 +50,8 @@ void AmoebaStretchBendForceImpl::initialize(ContextImpl& context) {
     dynamic_cast<CalcAmoebaStretchBendForceKernel&>(kernel.getImpl()).initialize(context.getSystem(), owner);
 }
 
-void AmoebaStretchBendForceImpl::calcForces(ContextImpl& context ) {
-    dynamic_cast<CalcAmoebaStretchBendForceKernel&>(kernel.getImpl()).executeForces(context);
-}
-
-double AmoebaStretchBendForceImpl::calcEnergy(ContextImpl& context) {
-    return dynamic_cast<CalcAmoebaStretchBendForceKernel&>(kernel.getImpl()).executeEnergy(context);
+double AmoebaStretchBendForceImpl::calcForcesAndEnergy(ContextImpl& context, bool includeForces, bool includeEnergy) {
+    return dynamic_cast<CalcAmoebaStretchBendForceKernel&>(kernel.getImpl()).execute(context, includeForces, includeEnergy);
 }
 
 std::vector<std::string> AmoebaStretchBendForceImpl::getKernelNames() {

plugins/amoeba/openmmapi/src/AmoebaTorsionForceImpl.cpp

@@ -50,12 +50,8 @@ void AmoebaTorsionForceImpl::initialize(ContextImpl& context) {
     dynamic_cast<CalcAmoebaTorsionForceKernel&>(kernel.getImpl()).initialize(context.getSystem(), owner);
 }
 
-void AmoebaTorsionForceImpl::calcForces(ContextImpl& context ) {
-    dynamic_cast<CalcAmoebaTorsionForceKernel&>(kernel.getImpl()).executeForces(context);
-}
-
-double AmoebaTorsionForceImpl::calcEnergy(ContextImpl& context) {
-    return dynamic_cast<CalcAmoebaTorsionForceKernel&>(kernel.getImpl()).executeEnergy(context);
+double AmoebaTorsionForceImpl::calcForcesAndEnergy(ContextImpl& context, bool includeForces, bool includeEnergy) {
+    return dynamic_cast<CalcAmoebaTorsionForceKernel&>(kernel.getImpl()).execute(context, includeForces, includeEnergy);
 }
 
 std::vector<std::string> AmoebaTorsionForceImpl::getKernelNames() {

plugins/amoeba/openmmapi/src/AmoebaTorsionTorsionForceImpl.cpp

@@ -50,12 +50,8 @@ void AmoebaTorsionTorsionForceImpl::initialize(ContextImpl& context) {
     dynamic_cast<CalcAmoebaTorsionTorsionForceKernel&>(kernel.getImpl()).initialize(context.getSystem(), owner);
 }
 
-void AmoebaTorsionTorsionForceImpl::calcForces(ContextImpl& context ) {
-    dynamic_cast<CalcAmoebaTorsionTorsionForceKernel&>(kernel.getImpl()).executeForces(context);
-}
-
-double AmoebaTorsionTorsionForceImpl::calcEnergy(ContextImpl& context) {
-    return dynamic_cast<CalcAmoebaTorsionTorsionForceKernel&>(kernel.getImpl()).executeEnergy(context);
+double AmoebaTorsionTorsionForceImpl::calcForcesAndEnergy(ContextImpl& context, bool includeForces, bool includeEnergy) {
+    return dynamic_cast<CalcAmoebaTorsionTorsionForceKernel&>(kernel.getImpl()).execute(context, includeForces, includeEnergy);
 }
 
 std::vector<std::string> AmoebaTorsionTorsionForceImpl::getKernelNames() {

plugins/amoeba/openmmapi/src/AmoebaVdwForceImpl.cpp

@@ -50,12 +50,8 @@ void AmoebaVdwForceImpl::initialize(ContextImpl& context) {
     dynamic_cast<CalcAmoebaVdwForceKernel&>(kernel.getImpl()).initialize(context.getSystem(), owner);
 }
 
-void AmoebaVdwForceImpl::calcForces(ContextImpl& context ) {
-    dynamic_cast<CalcAmoebaVdwForceKernel&>(kernel.getImpl()).executeForces(context);
-}
-
-double AmoebaVdwForceImpl::calcEnergy(ContextImpl& context) {
-    return dynamic_cast<CalcAmoebaVdwForceKernel&>(kernel.getImpl()).executeEnergy(context);
+double AmoebaVdwForceImpl::calcForcesAndEnergy(ContextImpl& context, bool includeForces, bool includeEnergy) {
+    return dynamic_cast<CalcAmoebaVdwForceKernel&>(kernel.getImpl()).execute(context, includeForces, includeEnergy);
 }
 
 std::vector<std::string> AmoebaVdwForceImpl::getKernelNames() {

plugins/amoeba/openmmapi/src/AmoebaWcaDispersionForceImpl.cpp

@@ -50,12 +50,8 @@ void AmoebaWcaDispersionForceImpl::initialize(ContextImpl& context) {
     dynamic_cast<CalcAmoebaWcaDispersionForceKernel&>(kernel.getImpl()).initialize(context.getSystem(), owner);
 }
 
-void AmoebaWcaDispersionForceImpl::calcForces(ContextImpl& context ) {
-    dynamic_cast<CalcAmoebaWcaDispersionForceKernel&>(kernel.getImpl()).executeForces(context);
-}
-
-double AmoebaWcaDispersionForceImpl::calcEnergy(ContextImpl& context) {
-    return dynamic_cast<CalcAmoebaWcaDispersionForceKernel&>(kernel.getImpl()).executeEnergy(context);
+double AmoebaWcaDispersionForceImpl::calcForcesAndEnergy(ContextImpl& context, bool includeForces, bool includeEnergy) {
+    return dynamic_cast<CalcAmoebaWcaDispersionForceKernel&>(kernel.getImpl()).execute(context, includeForces, includeEnergy);
 }
 
 std::vector<std::string> AmoebaWcaDispersionForceImpl::getKernelNames() {

plugins/amoeba/platforms/cuda/src/AmoebaCudaKernels.cpp

@@ -90,13 +90,7 @@ void CudaCalcAmoebaHarmonicBondForceKernel::initialize(const System& system, con
                                 static_cast<float>(force.getAmoebaGlobalHarmonicBondQuartic()) );
 }
 
-void CudaCalcAmoebaHarmonicBondForceKernel::executeForces(ContextImpl& context) {
-    if( data.getAmoebaLocalForcesKernel() == this ){
-        computeAmoebaLocalForces( data );
-    }
-}
-
-double CudaCalcAmoebaHarmonicBondForceKernel::executeEnergy(ContextImpl& context) {
+double CudaCalcAmoebaHarmonicBondForceKernel::execute(ContextImpl& context, bool includeForces, bool includeEnergy) {
     if( data.getAmoebaLocalForcesKernel() == this ){
         computeAmoebaLocalForces( data );
     }
@@ -137,13 +131,7 @@ void CudaCalcAmoebaHarmonicAngleForceKernel::initialize(const System& system, co
 
 }
 
-void CudaCalcAmoebaHarmonicAngleForceKernel::executeForces(ContextImpl& context) {
-    if( data.getAmoebaLocalForcesKernel() == this ){
-        computeAmoebaLocalForces( data );
-    }
-}
-
-double CudaCalcAmoebaHarmonicAngleForceKernel::executeEnergy(ContextImpl& context) {
+double CudaCalcAmoebaHarmonicAngleForceKernel::execute(ContextImpl& context, bool includeForces, bool includeEnergy) {
     if( data.getAmoebaLocalForcesKernel() == this ){
         computeAmoebaLocalForces( data );
     }
@@ -187,13 +175,7 @@ void CudaCalcAmoebaHarmonicInPlaneAngleForceKernel::initialize(const System& sys
 
 }
 
-void CudaCalcAmoebaHarmonicInPlaneAngleForceKernel::executeForces(ContextImpl& context) {
-    if( data.getAmoebaLocalForcesKernel() == this ){
-        computeAmoebaLocalForces( data );
-    }
-}
-
-double CudaCalcAmoebaHarmonicInPlaneAngleForceKernel::executeEnergy(ContextImpl& context) {
+double CudaCalcAmoebaHarmonicInPlaneAngleForceKernel::execute(ContextImpl& context, bool includeForces, bool includeEnergy) {
     if( data.getAmoebaLocalForcesKernel() == this ){
         computeAmoebaLocalForces( data );
     }
@@ -246,13 +228,7 @@ void CudaCalcAmoebaTorsionForceKernel::initialize(const System& system, const Am
 
 }
 
-void CudaCalcAmoebaTorsionForceKernel::executeForces(ContextImpl& context) {
-    if( data.getAmoebaLocalForcesKernel() == this ){
-        computeAmoebaLocalForces( data );
-    }
-}
-
-double CudaCalcAmoebaTorsionForceKernel::executeEnergy(ContextImpl& context) {
+double CudaCalcAmoebaTorsionForceKernel::execute(ContextImpl& context, bool includeForces, bool includeEnergy) {
     if( data.getAmoebaLocalForcesKernel() == this ){
         computeAmoebaLocalForces( data );
     }
@@ -292,13 +268,7 @@ void CudaCalcAmoebaPiTorsionForceKernel::initialize(const System& system, const
     gpuSetAmoebaPiTorsionParameters(data.getAmoebaGpu(), particle1, particle2, particle3, particle4, particle5, particle6, torsionKParameters);
 }
 
-void CudaCalcAmoebaPiTorsionForceKernel::executeForces(ContextImpl& context) {
-    if( data.getAmoebaLocalForcesKernel() == this ){
-        computeAmoebaLocalForces( data );
-    }
-}
-
-double CudaCalcAmoebaPiTorsionForceKernel::executeEnergy(ContextImpl& context) {
+double CudaCalcAmoebaPiTorsionForceKernel::execute(ContextImpl& context, bool includeForces, bool includeEnergy) {
     if( data.getAmoebaLocalForcesKernel() == this ){
         computeAmoebaLocalForces( data );
     }
@@ -341,13 +311,7 @@ void CudaCalcAmoebaStretchBendForceKernel::initialize(const System& system, cons
 
 }
 
-void CudaCalcAmoebaStretchBendForceKernel::executeForces(ContextImpl& context) {
-    if( data.getAmoebaLocalForcesKernel() == this ){
-        computeAmoebaLocalForces( data );
-    }
-}
-
-double CudaCalcAmoebaStretchBendForceKernel::executeEnergy(ContextImpl& context) {
+double CudaCalcAmoebaStretchBendForceKernel::execute(ContextImpl& context, bool includeForces, bool includeEnergy) {
     if( data.getAmoebaLocalForcesKernel() == this ){
         computeAmoebaLocalForces( data );
     }
@@ -388,13 +352,7 @@ void CudaCalcAmoebaOutOfPlaneBendForceKernel::initialize(const System& system, c
 
 }
 
-void CudaCalcAmoebaOutOfPlaneBendForceKernel::executeForces(ContextImpl& context) {
-    if( data.getAmoebaLocalForcesKernel() == this ){
-        computeAmoebaLocalForces( data );
-    }
-}
-
-double CudaCalcAmoebaOutOfPlaneBendForceKernel::executeEnergy(ContextImpl& context) {
+double CudaCalcAmoebaOutOfPlaneBendForceKernel::execute(ContextImpl& context, bool includeForces, bool includeEnergy) {
     if( data.getAmoebaLocalForcesKernel() == this ){
         computeAmoebaLocalForces( data );
     }
@@ -460,13 +418,7 @@ void CudaCalcAmoebaTorsionTorsionForceKernel::initialize(const System& system, c
 
 }
 
-void CudaCalcAmoebaTorsionTorsionForceKernel::executeForces(ContextImpl& context) {
-    if( data.getAmoebaLocalForcesKernel() == this ){
-        computeAmoebaLocalForces( data );
-    }
-}
-
-double CudaCalcAmoebaTorsionTorsionForceKernel::executeEnergy(ContextImpl& context) {
+double CudaCalcAmoebaTorsionTorsionForceKernel::execute(ContextImpl& context, bool includeForces, bool includeEnergy) {
     if( data.getAmoebaLocalForcesKernel() == this ){
         computeAmoebaLocalForces( data );
     }
@@ -632,11 +584,7 @@ void CudaCalcAmoebaMultipoleForceKernel::initialize(const System& system, const
 
 }
 
-void CudaCalcAmoebaMultipoleForceKernel::executeForces(ContextImpl& context) {
-    computeAmoebaMultipoleForce( data );
-}
-
-double CudaCalcAmoebaMultipoleForceKernel::executeEnergy(ContextImpl& context) {
+double CudaCalcAmoebaMultipoleForceKernel::execute(ContextImpl& context, bool includeForces, bool includeEnergy) {
     computeAmoebaMultipoleForce( data );
     return 0.0;
 }
@@ -679,11 +627,7 @@ void CudaCalcAmoebaGeneralizedKirkwoodForceKernel::initialize(const System& syst
                                static_cast<float>( force.getSurfaceAreaFactor() ) ); 
 }
 
-void CudaCalcAmoebaGeneralizedKirkwoodForceKernel::executeForces(ContextImpl& context) {
-    // handled in computeAmoebaMultipoleForce()
-}
-
-double CudaCalcAmoebaGeneralizedKirkwoodForceKernel::executeEnergy(ContextImpl& context) {
+double CudaCalcAmoebaGeneralizedKirkwoodForceKernel::execute(ContextImpl& context, bool includeForces, bool includeEnergy) {
     // handled in computeAmoebaMultipoleForce()
     return 0.0;
 }
@@ -721,10 +665,7 @@ fflush( stderr );
 */
 }
 
-void CudaCalcAmoebaSASAForceKernel::executeForces(ContextImpl& context) {
-}
-
-double CudaCalcAmoebaSASAForceKernel::executeEnergy(ContextImpl& context) {
+double CudaCalcAmoebaSASAForceKernel::execute(ContextImpl& context, bool includeForces, bool includeEnergy) {
     return 0.0;
 }
 
@@ -783,11 +724,7 @@ void CudaCalcAmoebaVdwForceKernel::initialize(const System& system, const Amoeba
                                allExclusions );
 }
 
-void CudaCalcAmoebaVdwForceKernel::executeForces(ContextImpl& context) {
-    computeAmoebaVdwForce( data );
-}
-
-double CudaCalcAmoebaVdwForceKernel::executeEnergy(ContextImpl& context) {
+double CudaCalcAmoebaVdwForceKernel::execute(ContextImpl& context, bool includeForces, bool includeEnergy) {
     computeAmoebaVdwForce( data );
     return 0.0;
 }
@@ -845,11 +782,7 @@ void CudaCalcAmoebaWcaDispersionForceKernel::initialize(const System& system, co
                                           static_cast<float>( force.getDispoff( ) ) );
 }
 
-void CudaCalcAmoebaWcaDispersionForceKernel::executeForces(ContextImpl& context) {
-    computeAmoebaWcaDispersionForce( data );
-}
-
-double CudaCalcAmoebaWcaDispersionForceKernel::executeEnergy(ContextImpl& context) {
+double CudaCalcAmoebaWcaDispersionForceKernel::execute(ContextImpl& context, bool includeForces, bool includeEnergy) {
     computeAmoebaWcaDispersionForce( data );
     return 0.0;
 }

plugins/amoeba/platforms/cuda/src/AmoebaCudaKernels.h

@@ -51,18 +51,14 @@ public:
      */
     void initialize(const System& system, const AmoebaHarmonicBondForce& force);
     /**
-     * Execute the kernel to calculate the forces.
-     * 
-     * @param context    the context in which to execute this kernel
-     */
-    void executeForces(ContextImpl& context);
-    /**
-     * Execute the kernel to calculate the energy.
-     * 
-     * @param context    the context in which to execute this kernel
-     * @return the potential energy due to the AmoebaHarmonicBondForce
-     */
-    double executeEnergy(ContextImpl& context);
+     * Execute the kernel to calculate the forces and/or energy.
+     *
+     * @param context        the context in which to execute this kernel
+     * @param includeForces  true if forces should be calculated
+     * @param includeEnergy  true if the energy should be calculated
+     * @return the potential energy due to the force
+     */
+    double execute(ContextImpl& context, bool includeForces, bool includeEnergy);
 private:
     int numBonds;
     AmoebaCudaData& data;
@@ -84,18 +80,14 @@ public:
      */
     void initialize(const System& system, const AmoebaHarmonicAngleForce& force);
     /**
-     * Execute the kernel to calculate the forces.
-     * 
-     * @param context    the context in which to execute this kernel
-     */
-    void executeForces(ContextImpl& context);
-    /**
-     * Execute the kernel to calculate the energy.
-     * 
-     * @param context    the context in which to execute this kernel
-     * @return the potential energy due to the AmoebaHarmonicAngleForce
+     * Execute the kernel to calculate the forces and/or energy.
+     *
+     * @param context        the context in which to execute this kernel
+     * @param includeForces  true if forces should be calculated
+     * @param includeEnergy  true if the energy should be calculated
+     * @return the potential energy due to the force
      */
-    double executeEnergy(ContextImpl& context);
+    double execute(ContextImpl& context, bool includeForces, bool includeEnergy);
 private:
     int numAngles;
     AmoebaCudaData& data;
@@ -117,18 +109,14 @@ public:
      */
     void initialize(const System& system, const AmoebaHarmonicInPlaneAngleForce& force);
     /**
-     * Execute the kernel to calculate the forces.
-     * 
-     * @param context    the context in which to execute this kernel
+     * Execute the kernel to calculate the forces and/or energy.
+     *
+     * @param context        the context in which to execute this kernel
+     * @param includeForces  true if forces should be calculated
+     * @param includeEnergy  true if the energy should be calculated
+     * @return the potential energy due to the force
      */
-    void executeForces(ContextImpl& context);
-    /**
-     * Execute the kernel to calculate the energy.
-     * 
-     * @param context    the context in which to execute this kernel
-     * @return the potential energy due to the AmoebaHarmonicInPlaneAngleForce
-     */
-    double executeEnergy(ContextImpl& context);
+    double execute(ContextImpl& context, bool includeForces, bool includeEnergy);
 private:
     int numAngles;
     AmoebaCudaData& data;
@@ -150,18 +138,14 @@ public:
      */
     void initialize(const System& system, const AmoebaTorsionForce& force);
     /**
-     * Execute the kernel to calculate the forces.
-     * 
-     * @param context    the context in which to execute this kernel
+     * Execute the kernel to calculate the forces and/or energy.
+     *
+     * @param context        the context in which to execute this kernel
+     * @param includeForces  true if forces should be calculated
+     * @param includeEnergy  true if the energy should be calculated
+     * @return the potential energy due to the force
      */
-    void executeForces(ContextImpl& context);
-    /**
-     * Execute the kernel to calculate the energy.
-     * 
-     * @param context    the context in which to execute this kernel
-     * @return the potential energy due to the AmoebaTorsionForce
-     */
-    double executeEnergy(ContextImpl& context);
+    double execute(ContextImpl& context, bool includeForces, bool includeEnergy);
 private:
     int numTorsions;
     AmoebaCudaData& data;
@@ -183,18 +167,14 @@ public:
      */
     void initialize(const System& system, const AmoebaPiTorsionForce& force);
     /**
-     * Execute the kernel to calculate the forces.
-     * 
-     * @param context    the context in which to execute this kernel
-     */
-    void executeForces(ContextImpl& context);
-    /**
-     * Execute the kernel to calculate the energy.
-     * 
-     * @param context    the context in which to execute this kernel
-     * @return the potential energy due to the AmoebaPiTorsionForce
+     * Execute the kernel to calculate the forces and/or energy.
+     *
+     * @param context        the context in which to execute this kernel
+     * @param includeForces  true if forces should be calculated
+     * @param includeEnergy  true if the energy should be calculated
+     * @return the potential energy due to the force
      */
-    double executeEnergy(ContextImpl& context);
+    double execute(ContextImpl& context, bool includeForces, bool includeEnergy);
 private:
     int numPiTorsions;
     AmoebaCudaData& data;
@@ -216,18 +196,14 @@ public:
      */
     void initialize(const System& system, const AmoebaStretchBendForce& force);
     /**
-     * Execute the kernel to calculate the forces.
-     * 
-     * @param context    the context in which to execute this kernel
-     */
-    void executeForces(ContextImpl& context);
-    /**
-     * Execute the kernel to calculate the energy.
-     * 
-     * @param context    the context in which to execute this kernel
-     * @return the potential energy due to the AmoebaStretchBendForce
+     * Execute the kernel to calculate the forces and/or energy.
+     *
+     * @param context        the context in which to execute this kernel
+     * @param includeForces  true if forces should be calculated
+     * @param includeEnergy  true if the energy should be calculated
+     * @return the potential energy due to the force
      */
-    double executeEnergy(ContextImpl& context);
+    double execute(ContextImpl& context, bool includeForces, bool includeEnergy);
 private:
     int numStretchBends;
     AmoebaCudaData& data;
@@ -249,18 +225,14 @@ public:
      */
     void initialize(const System& system, const AmoebaOutOfPlaneBendForce& force);
     /**
-     * Execute the kernel to calculate the forces.
-     * 
-     * @param context    the context in which to execute this kernel
+     * Execute the kernel to calculate the forces and/or energy.
+     *
+     * @param context        the context in which to execute this kernel
+     * @param includeForces  true if forces should be calculated
+     * @param includeEnergy  true if the energy should be calculated
+     * @return the potential energy due to the force
      */
-    void executeForces(ContextImpl& context);
-    /**
-     * Execute the kernel to calculate the energy.
-     * 
-     * @param context    the context in which to execute this kernel
-     * @return the potential energy due to the AmoebaOutOfPlaneBendForce
-     */
-    double executeEnergy(ContextImpl& context);
+    double execute(ContextImpl& context, bool includeForces, bool includeEnergy);
 private:
     int numOutOfPlaneBends;
     AmoebaCudaData& data;
@@ -282,18 +254,14 @@ public:
      */
     void initialize(const System& system, const AmoebaTorsionTorsionForce& force);
     /**
-     * Execute the kernel to calculate the forces.
-     * 
-     * @param context    the context in which to execute this kernel
+     * Execute the kernel to calculate the forces and/or energy.
+     *
+     * @param context        the context in which to execute this kernel
+     * @param includeForces  true if forces should be calculated
+     * @param includeEnergy  true if the energy should be calculated
+     * @return the potential energy due to the force
      */
-    void executeForces(ContextImpl& context);
-    /**
-     * Execute the kernel to calculate the energy.
-     * 
-     * @param context    the context in which to execute this kernel
-     * @return the potential energy due to the AmoebaTorsionTorsionForce
-     */
-    double executeEnergy(ContextImpl& context);
+    double execute(ContextImpl& context, bool includeForces, bool includeEnergy);
 private:
     int numTorsionTorsions;
     int numTorsionTorsionGrids;
@@ -316,18 +284,14 @@ public:
      */
     void initialize(const System& system, const AmoebaMultipoleForce& force);
     /**
-     * Execute the kernel to calculate the forces.
-     * 
-     * @param context    the context in which to execute this kernel
+     * Execute the kernel to calculate the forces and/or energy.
+     *
+     * @param context        the context in which to execute this kernel
+     * @param includeForces  true if forces should be calculated
+     * @param includeEnergy  true if the energy should be calculated
+     * @return the potential energy due to the force
      */
-    void executeForces(ContextImpl& context);
-    /**
-     * Execute the kernel to calculate the energy.
-     * 
-     * @param context    the context in which to execute this kernel
-     * @return the potential energy due to the AmoebaMultipoleForce
-     */
-    double executeEnergy(ContextImpl& context);
+    double execute(ContextImpl& context, bool includeForces, bool includeEnergy);
 private:
     int numMultipoles;
     AmoebaCudaData& data;
@@ -349,18 +313,14 @@ public:
      */
     void initialize(const System& system, const AmoebaGeneralizedKirkwoodForce& force);
     /**
-     * Execute the kernel to calculate the forces.
-     * 
-     * @param context    the context in which to execute this kernel
-     */
-    void executeForces(ContextImpl& context);
-    /**
-     * Execute the kernel to calculate the energy.
-     * 
-     * @param context    the context in which to execute this kernel
-     * @return the potential energy due to the AmoebaMultipoleForce
+     * Execute the kernel to calculate the forces and/or energy.
+     *
+     * @param context        the context in which to execute this kernel
+     * @param includeForces  true if forces should be calculated
+     * @param includeEnergy  true if the energy should be calculated
+     * @return the potential energy due to the force
      */
-    double executeEnergy(ContextImpl& context);
+    double execute(ContextImpl& context, bool includeForces, bool includeEnergy);
 private:
     AmoebaCudaData& data;
     System& system;
@@ -381,18 +341,14 @@ public:
      */
     void initialize(const System& system, const AmoebaSASAForce& force);
     /**
-     * Execute the kernel to calculate the forces.
-     * 
-     * @param context    the context in which to execute this kernel
+     * Execute the kernel to calculate the forces and/or energy.
+     *
+     * @param context        the context in which to execute this kernel
+     * @param includeForces  true if forces should be calculated
+     * @param includeEnergy  true if the energy should be calculated
+     * @return the potential energy due to the force
      */
-    void executeForces(ContextImpl& context);
-    /**
-     * Execute the kernel to calculate the energy.
-     * 
-     * @param context    the context in which to execute this kernel
-     * @return the potential energy due to the AmoebaMultipoleForce
-     */
-    double executeEnergy(ContextImpl& context);
+    double execute(ContextImpl& context, bool includeForces, bool includeEnergy);
 private:
     AmoebaCudaData& data;
     System& system;
@@ -413,18 +369,14 @@ public:
      */
     void initialize(const System& system, const AmoebaVdwForce& force);
     /**
-     * Execute the kernel to calculate the forces.
-     * 
-     * @param context    the context in which to execute this kernel
+     * Execute the kernel to calculate the forces and/or energy.
+     *
+     * @param context        the context in which to execute this kernel
+     * @param includeForces  true if forces should be calculated
+     * @param includeEnergy  true if the energy should be calculated
+     * @return the potential energy due to the force
      */
-    void executeForces(ContextImpl& context);
-    /**
-     * Execute the kernel to calculate the energy.
-     * 
-     * @param context    the context in which to execute this kernel
-     * @return the potential energy due to the AmoebaMultipoleForce
-     */
-    double executeEnergy(ContextImpl& context);
+    double execute(ContextImpl& context, bool includeForces, bool includeEnergy);
 private:
     AmoebaCudaData& data;
     System& system;
@@ -445,18 +397,14 @@ public:
      */
     void initialize(const System& system, const AmoebaWcaDispersionForce& force);
     /**
-     * Execute the kernel to calculate the forces.
-     * 
-     * @param context    the context in which to execute this kernel
-     */
-    void executeForces(ContextImpl& context);
-    /**
-     * Execute the kernel to calculate the energy.
-     * 
-     * @param context    the context in which to execute this kernel
-     * @return the potential energy due to the AmoebaMultipoleForce
+     * Execute the kernel to calculate the forces and/or energy.
+     *
+     * @param context        the context in which to execute this kernel
+     * @param includeForces  true if forces should be calculated
+     * @param includeEnergy  true if the energy should be calculated
+     * @return the potential energy due to the force
      */
-    double executeEnergy(ContextImpl& context);
+    double execute(ContextImpl& context, bool includeForces, bool includeEnergy);
 private:
     AmoebaCudaData& data;
     System& system;