Merge pull request #1591 from peastman/statechanged

updateParametersInContext() causes stateChanged() to be called

openmmapi/include/openmm/internal/ContextImpl.h

@@ -252,6 +252,10 @@ public:
     void integratorDeleted() {
         integratorIsDeleted = true;
     }
+    /**
+     * Notify the integrator that some aspect of the system has changed, and cached information should be discarded.
+     */
+    void systemChanged();
     /**
      * This is the routine that actually computes the list of molecules returned by getMolecules().  Normally
      * you should never call it.  It is exposed here because the same logic is useful to other classes too.

openmmapi/src/CMAPTorsionForceImpl.cpp

@@ -158,4 +158,5 @@ void CMAPTorsionForceImpl::calcMapDerivatives(int size, const vector<double>& en
 
 void CMAPTorsionForceImpl::updateParametersInContext(ContextImpl& context) {
     kernel.getAs<CalcCMAPTorsionForceKernel>().copyParametersToContext(context, owner);
+    context.systemChanged();
 }

openmmapi/src/ContextImpl.cpp

@@ -460,3 +460,7 @@ void ContextImpl::loadCheckpoint(istream& stream) {
     updateStateDataKernel.getAs<UpdateStateDataKernel>().loadCheckpoint(*this, stream);
     hasSetPositions = true;
 }
+
+void ContextImpl::systemChanged() {
+    integrator.stateChanged(State::Energy);
+}

openmmapi/src/CustomAngleForceImpl.cpp

@@ -108,4 +108,5 @@ map<string, double> CustomAngleForceImpl::getDefaultParameters() {
 
 void CustomAngleForceImpl::updateParametersInContext(ContextImpl& context) {
     kernel.getAs<CalcCustomAngleForceKernel>().copyParametersToContext(context, owner);
+    context.systemChanged();
 }

openmmapi/src/CustomBondForceImpl.cpp

@@ -113,4 +113,5 @@ vector<pair<int, int> > CustomBondForceImpl::getBondedParticles() const {
 
 void CustomBondForceImpl::updateParametersInContext(ContextImpl& context) {
     kernel.getAs<CalcCustomBondForceKernel>().copyParametersToContext(context, owner);
+    context.systemChanged();
 }

openmmapi/src/CustomCentroidBondForceImpl.cpp

@@ -246,6 +246,7 @@ void CustomCentroidBondForceImpl::addBondsBetweenGroups(int group1, int group2,
 
 void CustomCentroidBondForceImpl::updateParametersInContext(ContextImpl& context) {
     kernel.getAs<CalcCustomCentroidBondForceKernel>().copyParametersToContext(context, owner);
+    context.systemChanged();
 }
 
 void CustomCentroidBondForceImpl::computeNormalizedWeights(const CustomCentroidBondForce& force, const System& system, vector<vector<double> >& weights) {

openmmapi/src/CustomCompoundBondForceImpl.cpp

@@ -208,4 +208,5 @@ ExpressionTreeNode CustomCompoundBondForceImpl::replaceFunctions(const Expressio
 
 void CustomCompoundBondForceImpl::updateParametersInContext(ContextImpl& context) {
     kernel.getAs<CalcCustomCompoundBondForceKernel>().copyParametersToContext(context, owner);
+    context.systemChanged();
 }

openmmapi/src/CustomExternalForceImpl.cpp

@@ -97,4 +97,5 @@ map<string, double> CustomExternalForceImpl::getDefaultParameters() {
 
 void CustomExternalForceImpl::updateParametersInContext(ContextImpl& context) {
     kernel.getAs<CalcCustomExternalForceKernel>().copyParametersToContext(context, owner);
+    context.systemChanged();
 }

openmmapi/src/CustomGBForceImpl.cpp

@@ -126,4 +126,5 @@ map<string, double> CustomGBForceImpl::getDefaultParameters() {
 
 void CustomGBForceImpl::updateParametersInContext(ContextImpl& context) {
     kernel.getAs<CalcCustomGBForceKernel>().copyParametersToContext(context, owner);
+    context.systemChanged();
 }

openmmapi/src/CustomHbondForceImpl.cpp

@@ -278,4 +278,5 @@ ExpressionTreeNode CustomHbondForceImpl::replaceFunctions(const ExpressionTreeNo
 
 void CustomHbondForceImpl::updateParametersInContext(ContextImpl& context) {
     kernel.getAs<CalcCustomHbondForceKernel>().copyParametersToContext(context, owner);
+    context.systemChanged();
 }

openmmapi/src/CustomManyParticleForceImpl.cpp

@@ -240,6 +240,7 @@ ExpressionTreeNode CustomManyParticleForceImpl::replaceFunctions(const Expressio
 
 void CustomManyParticleForceImpl::updateParametersInContext(ContextImpl& context) {
     kernel.getAs<CalcCustomManyParticleForceKernel>().copyParametersToContext(context, owner);
+    context.systemChanged();
 }
 
 void CustomManyParticleForceImpl::buildFilterArrays(const CustomManyParticleForce& force, int& numTypes, vector<int>& particleTypes, vector<int>& orderIndex, vector<vector<int> >& particleOrder) {

openmmapi/src/CustomNonbondedForceImpl.cpp

@@ -155,6 +155,7 @@ map<string, double> CustomNonbondedForceImpl::getDefaultParameters() {
 
 void CustomNonbondedForceImpl::updateParametersInContext(ContextImpl& context) {
     kernel.getAs<CalcCustomNonbondedForceKernel>().copyParametersToContext(context, owner);
+    context.systemChanged();
 }
 
 void CustomNonbondedForceImpl::calcLongRangeCorrection(const CustomNonbondedForce& force, const Context& context, double& coefficient, vector<double>& derivatives) {

openmmapi/src/CustomTorsionForceImpl.cpp

@@ -115,4 +115,5 @@ map<string, double> CustomTorsionForceImpl::getDefaultParameters() {
 
 void CustomTorsionForceImpl::updateParametersInContext(ContextImpl& context) {
     kernel.getAs<CalcCustomTorsionForceKernel>().copyParametersToContext(context, owner);
+    context.systemChanged();
 }

openmmapi/src/GBSAOBCForceImpl.cpp

@@ -69,4 +69,5 @@ std::vector<std::string> GBSAOBCForceImpl::getKernelNames() {
 
 void GBSAOBCForceImpl::updateParametersInContext(ContextImpl& context) {
     kernel.getAs<CalcGBSAOBCForceKernel>().copyParametersToContext(context, owner);
+    context.systemChanged();
 }

openmmapi/src/GayBerneForceImpl.cpp

@@ -126,4 +126,5 @@ std::vector<std::string> GayBerneForceImpl::getKernelNames() {
 
 void GayBerneForceImpl::updateParametersInContext(ContextImpl& context) {
     kernel.getAs<CalcGayBerneForceKernel>().copyParametersToContext(context, owner);
+    context.systemChanged();
 }

openmmapi/src/HarmonicAngleForceImpl.cpp

@@ -63,4 +63,5 @@ std::vector<std::string> HarmonicAngleForceImpl::getKernelNames() {
 
 void HarmonicAngleForceImpl::updateParametersInContext(ContextImpl& context) {
     kernel.getAs<CalcHarmonicAngleForceKernel>().copyParametersToContext(context, owner);
+    context.systemChanged();
 }

openmmapi/src/HarmonicBondForceImpl.cpp

@@ -73,4 +73,5 @@ vector<pair<int, int> > HarmonicBondForceImpl::getBondedParticles() const {
 
 void HarmonicBondForceImpl::updateParametersInContext(ContextImpl& context) {
     kernel.getAs<CalcHarmonicBondForceKernel>().copyParametersToContext(context, owner);
+    context.systemChanged();
 }

openmmapi/src/NonbondedForceImpl.cpp

@@ -277,6 +277,7 @@ double NonbondedForceImpl::calcDispersionCorrection(const System& system, const
 
 void NonbondedForceImpl::updateParametersInContext(ContextImpl& context) {
     kernel.getAs<CalcNonbondedForceKernel>().copyParametersToContext(context, owner);
+    context.systemChanged();
 }
 
 void NonbondedForceImpl::getPMEParameters(double& alpha, int& nx, int& ny, int& nz) const {

openmmapi/src/PeriodicTorsionForceImpl.cpp

@@ -63,4 +63,5 @@ std::vector<std::string> PeriodicTorsionForceImpl::getKernelNames() {
 
 void PeriodicTorsionForceImpl::updateParametersInContext(ContextImpl& context) {
     kernel.getAs<CalcPeriodicTorsionForceKernel>().copyParametersToContext(context, owner);
+    context.systemChanged();
 }

openmmapi/src/RBTorsionForceImpl.cpp

@@ -63,4 +63,5 @@ std::vector<std::string> RBTorsionForceImpl::getKernelNames() {
 
 void RBTorsionForceImpl::updateParametersInContext(ContextImpl& context) {
     kernel.getAs<CalcRBTorsionForceKernel>().copyParametersToContext(context, owner);
+    context.systemChanged();
 }