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

openmmapi/include/openmm/internal/RBTorsionForceImpl.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.
     }

openmmapi/src/BrownianIntegrator.cpp

@@ -63,7 +63,7 @@ vector<string> BrownianIntegrator::getKernelNames() {
 void BrownianIntegrator::step(int steps) {
     for (int i = 0; i < steps; ++i) {
         context->updateContextState();
-        context->calcForces();
+        context->calcForcesAndEnergy(true, false);
         dynamic_cast<IntegrateBrownianStepKernel&>(kernel.getImpl()).execute(*context, *this);
     }
 }

openmmapi/src/CMAPTorsionForceImpl.cpp

@@ -52,12 +52,8 @@ void CMAPTorsionForceImpl::initialize(ContextImpl& context) {
     dynamic_cast<CalcCMAPTorsionForceKernel&>(kernel.getImpl()).initialize(context.getSystem(), owner);
 }
 
-void CMAPTorsionForceImpl::calcForces(ContextImpl& context) {
-    dynamic_cast<CalcCMAPTorsionForceKernel&>(kernel.getImpl()).executeForces(context);
-}
-
-double CMAPTorsionForceImpl::calcEnergy(ContextImpl& context) {
-    return dynamic_cast<CalcCMAPTorsionForceKernel&>(kernel.getImpl()).executeEnergy(context);
+double CMAPTorsionForceImpl::calcForcesAndEnergy(ContextImpl& context, bool includeForces, bool includeEnergy) {
+    return dynamic_cast<CalcCMAPTorsionForceKernel&>(kernel.getImpl()).execute(context, includeForces, includeEnergy);
 }
 
 vector<string> CMAPTorsionForceImpl::getKernelNames() {

openmmapi/src/Context.cpp

@@ -82,11 +82,14 @@ State Context::getState(int types) const {
     Vec3 periodicBoxSize[3];
     impl->getPeriodicBoxVectors(periodicBoxSize[0], periodicBoxSize[1], periodicBoxSize[2]);
     state.setPeriodicBoxVectors(periodicBoxSize[0], periodicBoxSize[1], periodicBoxSize[2]);
-    if (types&State::Energy)
-        state.setEnergy(impl->calcKineticEnergy(), impl->calcPotentialEnergy());
-    if (types&State::Forces) {
-        impl->calcForces();
-        impl->getForces(state.updForces());
+    bool includeForces = types&State::Forces;
+    bool includeEnergy = types&State::Energy;
+    if (includeForces || includeEnergy) {
+        double energy = impl->calcForcesAndEnergy(includeForces, includeEnergy);
+        if (includeEnergy)
+            state.setEnergy(impl->calcKineticEnergy(), energy);
+        if (includeForces)
+            impl->getForces(state.updForces());
     }
     if (types&State::Parameters) {
         for (map<string, double>::const_iterator iter = impl->parameters.begin(); iter != impl->parameters.end(); iter++)

openmmapi/src/ContextImpl.cpp

@@ -148,28 +148,20 @@ void ContextImpl::applyConstraints(double tol) {
     dynamic_cast<ApplyConstraintsKernel&>(applyConstraintsKernel.getImpl()).apply(*this, tol);
 }
 
-void ContextImpl::calcForces() {
+double ContextImpl::calcForcesAndEnergy(bool includeForces, bool includeEnergy) {
     CalcForcesAndEnergyKernel& kernel = dynamic_cast<CalcForcesAndEnergyKernel&>(initializeForcesKernel.getImpl());
-    kernel.beginForceComputation(*this);
+    double energy = 0.0;
+    kernel.beginComputation(*this, includeForces, includeEnergy);
     for (int i = 0; i < (int) forceImpls.size(); ++i)
-        forceImpls[i]->calcForces(*this);
-    kernel.finishForceComputation(*this);
+        energy += forceImpls[i]->calcForcesAndEnergy(*this, includeForces, includeEnergy);
+    energy += kernel.finishComputation(*this, includeForces, includeEnergy);
+    return energy;
 }
 
 double ContextImpl::calcKineticEnergy() {
     return dynamic_cast<CalcKineticEnergyKernel&>(kineticEnergyKernel.getImpl()).execute(*this);
 }
 
-double ContextImpl::calcPotentialEnergy() {
-    CalcForcesAndEnergyKernel& kernel = dynamic_cast<CalcForcesAndEnergyKernel&>(initializeForcesKernel.getImpl());
-    kernel.beginEnergyComputation(*this);
-    double energy = 0.0;
-    for (int i = 0; i < (int) forceImpls.size(); ++i)
-        energy += forceImpls[i]->calcEnergy(*this);
-    energy += kernel.finishEnergyComputation(*this);
-    return energy;
-}
-
 void ContextImpl::updateContextState() {
     for (int i = 0; i < (int) forceImpls.size(); ++i)
         forceImpls[i]->updateContextState(*this);

openmmapi/src/CustomAngleForceImpl.cpp

@@ -88,12 +88,8 @@ void CustomAngleForceImpl::initialize(ContextImpl& context) {
     dynamic_cast<CalcCustomAngleForceKernel&>(kernel.getImpl()).initialize(context.getSystem(), owner);
 }
 
-void CustomAngleForceImpl::calcForces(ContextImpl& context) {
-    dynamic_cast<CalcCustomAngleForceKernel&>(kernel.getImpl()).executeForces(context);
-}
-
-double CustomAngleForceImpl::calcEnergy(ContextImpl& context) {
-    return dynamic_cast<CalcCustomAngleForceKernel&>(kernel.getImpl()).executeEnergy(context);
+double CustomAngleForceImpl::calcForcesAndEnergy(ContextImpl& context, bool includeForces, bool includeEnergy) {
+    return dynamic_cast<CalcCustomAngleForceKernel&>(kernel.getImpl()).execute(context, includeForces, includeEnergy);
 }
 
 vector<string> CustomAngleForceImpl::getKernelNames() {

openmmapi/src/CustomBondForceImpl.cpp

@@ -82,12 +82,8 @@ void CustomBondForceImpl::initialize(ContextImpl& context) {
     dynamic_cast<CalcCustomBondForceKernel&>(kernel.getImpl()).initialize(context.getSystem(), owner);
 }
 
-void CustomBondForceImpl::calcForces(ContextImpl& context) {
-    dynamic_cast<CalcCustomBondForceKernel&>(kernel.getImpl()).executeForces(context);
-}
-
-double CustomBondForceImpl::calcEnergy(ContextImpl& context) {
-    return dynamic_cast<CalcCustomBondForceKernel&>(kernel.getImpl()).executeEnergy(context);
+double CustomBondForceImpl::calcForcesAndEnergy(ContextImpl& context, bool includeForces, bool includeEnergy) {
+    return dynamic_cast<CalcCustomBondForceKernel&>(kernel.getImpl()).execute(context, includeForces, includeEnergy);
 }
 
 vector<string> CustomBondForceImpl::getKernelNames() {

openmmapi/src/CustomExternalForceImpl.cpp

@@ -76,12 +76,8 @@ void CustomExternalForceImpl::initialize(ContextImpl& context) {
     dynamic_cast<CalcCustomExternalForceKernel&>(kernel.getImpl()).initialize(context.getSystem(), owner);
 }
 
-void CustomExternalForceImpl::calcForces(ContextImpl& context) {
-    dynamic_cast<CalcCustomExternalForceKernel&>(kernel.getImpl()).executeForces(context);
-}
-
-double CustomExternalForceImpl::calcEnergy(ContextImpl& context) {
-    return dynamic_cast<CalcCustomExternalForceKernel&>(kernel.getImpl()).executeEnergy(context);
+double CustomExternalForceImpl::calcForcesAndEnergy(ContextImpl& context, bool includeForces, bool includeEnergy) {
+    return dynamic_cast<CalcCustomExternalForceKernel&>(kernel.getImpl()).execute(context, includeForces, includeEnergy);
 }
 
 vector<string> CustomExternalForceImpl::getKernelNames() {

openmmapi/src/CustomGBForceImpl.cpp

@@ -105,12 +105,8 @@ void CustomGBForceImpl::initialize(ContextImpl& context) {
     dynamic_cast<CalcCustomGBForceKernel&>(kernel.getImpl()).initialize(context.getSystem(), owner);
 }
 
-void CustomGBForceImpl::calcForces(ContextImpl& context) {
-    dynamic_cast<CalcCustomGBForceKernel&>(kernel.getImpl()).executeForces(context);
-}
-
-double CustomGBForceImpl::calcEnergy(ContextImpl& context) {
-    return dynamic_cast<CalcCustomGBForceKernel&>(kernel.getImpl()).executeEnergy(context);
+double CustomGBForceImpl::calcForcesAndEnergy(ContextImpl& context, bool includeForces, bool includeEnergy) {
+    return dynamic_cast<CalcCustomGBForceKernel&>(kernel.getImpl()).execute(context, includeForces, includeEnergy);
 }
 
 vector<string> CustomGBForceImpl::getKernelNames() {

openmmapi/src/CustomHbondForceImpl.cpp

@@ -178,12 +178,8 @@ void CustomHbondForceImpl::initialize(ContextImpl& context) {
     dynamic_cast<CalcCustomHbondForceKernel&>(kernel.getImpl()).initialize(context.getSystem(), owner);
 }
 
-void CustomHbondForceImpl::calcForces(ContextImpl& context) {
-    dynamic_cast<CalcCustomHbondForceKernel&>(kernel.getImpl()).executeForces(context);
-}
-
-double CustomHbondForceImpl::calcEnergy(ContextImpl& context) {
-    return dynamic_cast<CalcCustomHbondForceKernel&>(kernel.getImpl()).executeEnergy(context);
+double CustomHbondForceImpl::calcForcesAndEnergy(ContextImpl& context, bool includeForces, bool includeEnergy) {
+    return dynamic_cast<CalcCustomHbondForceKernel&>(kernel.getImpl()).execute(context, includeForces, includeEnergy);
 }
 
 vector<string> CustomHbondForceImpl::getKernelNames() {

openmmapi/src/CustomNonbondedForceImpl.cpp

@@ -105,12 +105,8 @@ void CustomNonbondedForceImpl::initialize(ContextImpl& context) {
     dynamic_cast<CalcCustomNonbondedForceKernel&>(kernel.getImpl()).initialize(context.getSystem(), owner);
 }
 
-void CustomNonbondedForceImpl::calcForces(ContextImpl& context) {
-    dynamic_cast<CalcCustomNonbondedForceKernel&>(kernel.getImpl()).executeForces(context);
-}
-
-double CustomNonbondedForceImpl::calcEnergy(ContextImpl& context) {
-    return dynamic_cast<CalcCustomNonbondedForceKernel&>(kernel.getImpl()).executeEnergy(context);
+double CustomNonbondedForceImpl::calcForcesAndEnergy(ContextImpl& context, bool includeForces, bool includeEnergy) {
+    return dynamic_cast<CalcCustomNonbondedForceKernel&>(kernel.getImpl()).execute(context, includeForces, includeEnergy);
 }
 
 vector<string> CustomNonbondedForceImpl::getKernelNames() {

openmmapi/src/CustomTorsionForceImpl.cpp

@@ -94,12 +94,8 @@ void CustomTorsionForceImpl::initialize(ContextImpl& context) {
     dynamic_cast<CalcCustomTorsionForceKernel&>(kernel.getImpl()).initialize(context.getSystem(), owner);
 }
 
-void CustomTorsionForceImpl::calcForces(ContextImpl& context) {
-    dynamic_cast<CalcCustomTorsionForceKernel&>(kernel.getImpl()).executeForces(context);
-}
-
-double CustomTorsionForceImpl::calcEnergy(ContextImpl& context) {
-    return dynamic_cast<CalcCustomTorsionForceKernel&>(kernel.getImpl()).executeEnergy(context);
+double CustomTorsionForceImpl::calcForcesAndEnergy(ContextImpl& context, bool includeForces, bool includeEnergy) {
+    return dynamic_cast<CalcCustomTorsionForceKernel&>(kernel.getImpl()).execute(context, includeForces, includeEnergy);
 }
 
 vector<string> CustomTorsionForceImpl::getKernelNames() {

openmmapi/src/GBSAOBCForceImpl.cpp

@@ -55,12 +55,8 @@ void GBSAOBCForceImpl::initialize(ContextImpl& context) {
     dynamic_cast<CalcGBSAOBCForceKernel&>(kernel.getImpl()).initialize(context.getSystem(), owner);
 }
 
-void GBSAOBCForceImpl::calcForces(ContextImpl& context) {
-    dynamic_cast<CalcGBSAOBCForceKernel&>(kernel.getImpl()).executeForces(context);
-}
-
-double GBSAOBCForceImpl::calcEnergy(ContextImpl& context) {
-    return dynamic_cast<CalcGBSAOBCForceKernel&>(kernel.getImpl()).executeEnergy(context);
+double GBSAOBCForceImpl::calcForcesAndEnergy(ContextImpl& context, bool includeForces, bool includeEnergy) {
+    return dynamic_cast<CalcGBSAOBCForceKernel&>(kernel.getImpl()).execute(context, includeForces, includeEnergy);
 }
 
 std::vector<std::string> GBSAOBCForceImpl::getKernelNames() {

openmmapi/src/GBVIForceImpl.cpp

@@ -239,12 +239,8 @@ void GBVIForceImpl::findScaledRadii( int numberOfParticles, const std::vector<st
 
 }
 
-void GBVIForceImpl::calcForces(ContextImpl& context) {
-    dynamic_cast<CalcGBVIForceKernel&>(kernel.getImpl()).executeForces(context);
-}
-
-double GBVIForceImpl::calcEnergy(ContextImpl& context) {
-    return dynamic_cast<CalcGBVIForceKernel&>(kernel.getImpl()).executeEnergy(context);
+double GBVIForceImpl::calcForcesAndEnergy(ContextImpl& context, bool includeForces, bool includeEnergy) {
+    return dynamic_cast<CalcGBVIForceKernel&>(kernel.getImpl()).execute(context, includeForces, includeEnergy);
 }
 
 std::vector<std::string> GBVIForceImpl::getKernelNames() {

openmmapi/src/HarmonicAngleForceImpl.cpp

@@ -49,12 +49,8 @@ void HarmonicAngleForceImpl::initialize(ContextImpl& context) {
     dynamic_cast<CalcHarmonicAngleForceKernel&>(kernel.getImpl()).initialize(context.getSystem(), owner);
 }
 
-void HarmonicAngleForceImpl::calcForces(ContextImpl& context) {
-    dynamic_cast<CalcHarmonicAngleForceKernel&>(kernel.getImpl()).executeForces(context);
-}
-
-double HarmonicAngleForceImpl::calcEnergy(ContextImpl& context) {
-    return dynamic_cast<CalcHarmonicAngleForceKernel&>(kernel.getImpl()).executeEnergy(context);
+double HarmonicAngleForceImpl::calcForcesAndEnergy(ContextImpl& context, bool includeForces, bool includeEnergy) {
+    return dynamic_cast<CalcHarmonicAngleForceKernel&>(kernel.getImpl()).execute(context, includeForces, includeEnergy);
 }
 
 std::vector<std::string> HarmonicAngleForceImpl::getKernelNames() {

openmmapi/src/HarmonicBondForceImpl.cpp

@@ -49,12 +49,8 @@ void HarmonicBondForceImpl::initialize(ContextImpl& context) {
     dynamic_cast<CalcHarmonicBondForceKernel&>(kernel.getImpl()).initialize(context.getSystem(), owner);
 }
 
-void HarmonicBondForceImpl::calcForces(ContextImpl& context) {
-    dynamic_cast<CalcHarmonicBondForceKernel&>(kernel.getImpl()).executeForces(context);
-}
-
-double HarmonicBondForceImpl::calcEnergy(ContextImpl& context) {
-    return dynamic_cast<CalcHarmonicBondForceKernel&>(kernel.getImpl()).executeEnergy(context);
+double HarmonicBondForceImpl::calcForcesAndEnergy(ContextImpl& context, bool includeForces, bool includeEnergy) {
+    return dynamic_cast<CalcHarmonicBondForceKernel&>(kernel.getImpl()).execute(context, includeForces, includeEnergy);
 }
 
 std::vector<std::string> HarmonicBondForceImpl::getKernelNames() {

openmmapi/src/LangevinIntegrator.cpp

@@ -63,7 +63,7 @@ vector<string> LangevinIntegrator::getKernelNames() {
 void LangevinIntegrator::step(int steps) {
     for (int i = 0; i < steps; ++i) {
         context->updateContextState();
-        context->calcForces();
+        context->calcForcesAndEnergy(true, false);
         dynamic_cast<IntegrateLangevinStepKernel&>(kernel.getImpl()).execute(*context, *this);
     }
 }

openmmapi/src/NonbondedForceImpl.cpp

@@ -98,12 +98,8 @@ void NonbondedForceImpl::initialize(ContextImpl& context) {
     dynamic_cast<CalcNonbondedForceKernel&>(kernel.getImpl()).initialize(context.getSystem(), owner);
 }
 
-void NonbondedForceImpl::calcForces(ContextImpl& context) {
-    dynamic_cast<CalcNonbondedForceKernel&>(kernel.getImpl()).executeForces(context);
-}
-
-double NonbondedForceImpl::calcEnergy(ContextImpl& context) {
-    return dynamic_cast<CalcNonbondedForceKernel&>(kernel.getImpl()).executeEnergy(context);
+double NonbondedForceImpl::calcForcesAndEnergy(ContextImpl& context, bool includeForces, bool includeEnergy) {
+    return dynamic_cast<CalcNonbondedForceKernel&>(kernel.getImpl()).execute(context, includeForces, includeEnergy);
 }
 
 std::vector<std::string> NonbondedForceImpl::getKernelNames() {

openmmapi/src/PeriodicTorsionForceImpl.cpp

@@ -49,12 +49,8 @@ void PeriodicTorsionForceImpl::initialize(ContextImpl& context) {
     dynamic_cast<CalcPeriodicTorsionForceKernel&>(kernel.getImpl()).initialize(context.getSystem(), owner);
 }
 
-void PeriodicTorsionForceImpl::calcForces(ContextImpl& context) {
-    dynamic_cast<CalcPeriodicTorsionForceKernel&>(kernel.getImpl()).executeForces(context);
-}
-
-double PeriodicTorsionForceImpl::calcEnergy(ContextImpl& context) {
-    return dynamic_cast<CalcPeriodicTorsionForceKernel&>(kernel.getImpl()).executeEnergy(context);
+double PeriodicTorsionForceImpl::calcForcesAndEnergy(ContextImpl& context, bool includeForces, bool includeEnergy) {
+    return dynamic_cast<CalcPeriodicTorsionForceKernel&>(kernel.getImpl()).execute(context, includeForces, includeEnergy);
 }
 
 std::vector<std::string> PeriodicTorsionForceImpl::getKernelNames() {

openmmapi/src/RBTorsionForceImpl.cpp

@@ -49,12 +49,8 @@ void RBTorsionForceImpl::initialize(ContextImpl& context) {
     dynamic_cast<CalcRBTorsionForceKernel&>(kernel.getImpl()).initialize(context.getSystem(), owner);
 }
 
-void RBTorsionForceImpl::calcForces(ContextImpl& context) {
-    dynamic_cast<CalcRBTorsionForceKernel&>(kernel.getImpl()).executeForces(context);
-}
-
-double RBTorsionForceImpl::calcEnergy(ContextImpl& context) {
-    return dynamic_cast<CalcRBTorsionForceKernel&>(kernel.getImpl()).executeEnergy(context);
+double RBTorsionForceImpl::calcForcesAndEnergy(ContextImpl& context, bool includeForces, bool includeEnergy) {
+    return dynamic_cast<CalcRBTorsionForceKernel&>(kernel.getImpl()).execute(context, includeForces, includeEnergy);
 }
 
 std::vector<std::string> RBTorsionForceImpl::getKernelNames() {