Merge branch 'master' of https://github.com/rafwiewiora/openmm

openmmapi/src/CustomManyParticleForceImpl.cpp

@@ -197,8 +197,8 @@ ExpressionTreeNode CustomManyParticleForceImpl::replaceFunctions(const Expressio
         // This is not an angle or dihedral, so process its children.
 
         vector<ExpressionTreeNode> children;
-        for (int i = 0; i < (int) node.getChildren().size(); i++)
-            children.push_back(replaceFunctions(node.getChildren()[i], atoms, distances, angles, dihedrals, variables));
+        for (auto& child : node.getChildren())
+            children.push_back(replaceFunctions(child, atoms, distances, angles, dihedrals, variables));
         return ExpressionTreeNode(op.clone(), children);
     }
     const Operation::Custom& custom = static_cast<const Operation::Custom&>(op);
@@ -280,9 +280,9 @@ void CustomManyParticleForceImpl::buildFilterArrays(const CustomManyParticleForc
             for (int j = 0; j < numTypes; j++)
                 allowedTypes[i].insert(j);
         else {
-            for (set<int>::const_iterator iter = types.begin(); iter != types.end(); ++iter)
-                if (typeMap.find(*iter) != typeMap.end())
-                    allowedTypes[i].insert(typeMap[*iter]);
+            for (int type : types)
+                if (typeMap.find(type) != typeMap.end())
+                    allowedTypes[i].insert(typeMap[type]);
             if (allowedTypes[i].size() < numTypes)
                 anyFilters = true;
         }

openmmapi/src/CustomNonbondedForce.cpp

@@ -70,8 +70,8 @@ CustomNonbondedForce::CustomNonbondedForce(const CustomNonbondedForce& rhs) {
 }
 
 CustomNonbondedForce::~CustomNonbondedForce() {
-    for (int i = 0; i < (int) functions.size(); i++)
-        delete functions[i].function;
+    for (auto function : functions)
+        delete function.function;
 }
 
 const string& CustomNonbondedForce::getEnergyFunction() const {
@@ -87,6 +87,8 @@ CustomNonbondedForce::NonbondedMethod CustomNonbondedForce::getNonbondedMethod()
 }
 
 void CustomNonbondedForce::setNonbondedMethod(NonbondedMethod method) {
+    if (method < 0 || method > 2)
+        throw OpenMMException("CustomNonbondedForce: Illegal value for nonbonded method");
     nonbondedMethod = method;
 }
 
@@ -210,14 +212,14 @@ void CustomNonbondedForce::setExclusionParticles(int index, int particle1, int p
 void CustomNonbondedForce::createExclusionsFromBonds(const vector<pair<int, int> >& bonds, int bondCutoff) {
     if (bondCutoff < 1)
         return;
-    for (int i = 0; i < (int) bonds.size(); ++i)
-        if (bonds[i].first < 0 || bonds[i].second < 0 || bonds[i].first >= particles.size() || bonds[i].second >= particles.size())
+    for (auto& bond : bonds)
+        if (bond.first < 0 || bond.second < 0 || bond.first >= particles.size() || bond.second >= particles.size())
             throw OpenMMException("createExclusionsFromBonds: Illegal particle index in list of bonds");
     vector<set<int> > exclusions(particles.size());
     vector<set<int> > bonded12(exclusions.size());
-    for (int i = 0; i < (int) bonds.size(); ++i) {
-        int p1 = bonds[i].first;
-        int p2 = bonds[i].second;
+    for (auto& bond : bonds) {
+        int p1 = bond.first;
+        int p2 = bond.second;
         exclusions[p1].insert(p2);
         exclusions[p2].insert(p1);
         bonded12[p1].insert(p2);
@@ -225,15 +227,14 @@ void CustomNonbondedForce::createExclusionsFromBonds(const vector<pair<int, int>
     }
     for (int level = 0; level < bondCutoff-1; level++) {
         vector<set<int> > currentExclusions = exclusions;
-        for (int i = 0; i < (int) particles.size(); i++) {
-            for (set<int>::const_iterator iter = currentExclusions[i].begin(); iter != currentExclusions[i].end(); ++iter)
-                exclusions[*iter].insert(bonded12[i].begin(), bonded12[i].end());
-        }
+        for (int i = 0; i < (int) particles.size(); i++)
+            for (int j : currentExclusions[i])
+                exclusions[j].insert(bonded12[i].begin(), bonded12[i].end());
     }
     for (int i = 0; i < (int) exclusions.size(); ++i)
-        for (set<int>::const_iterator iter = exclusions[i].begin(); iter != exclusions[i].end(); ++iter)
-            if (*iter < i)
-                addExclusion(*iter, i);
+        for (int j : exclusions[i])
+            if (j < i)
+                addExclusion(j, i);
 }
 
 int CustomNonbondedForce::addTabulatedFunction(const std::string& name, TabulatedFunction* function) {

openmmapi/src/Force.cpp

@@ -54,18 +54,16 @@ bool Force::usesPeriodicBoundaryConditions() const {
 }
 
 ForceImpl& Force::getImplInContext(Context& context) {
-    const vector<ForceImpl*>& impls = context.getImpl().getForceImpls();
-    for (int i = 0; i < (int) impls.size(); i++)
-        if (&impls[i]->getOwner() == this)
-            return *impls[i];
+    for (auto impl : context.getImpl().getForceImpls())
+        if (&impl->getOwner() == this)
+            return *impl;
     throw OpenMMException("getImplInContext: This Force is not present in the Context");
 }
 
 const ForceImpl& Force::getImplInContext(const Context& context) const {
-    const vector<ForceImpl*>& impls = context.getImpl().getForceImpls();
-    for (int i = 0; i < (int) impls.size(); i++)
-        if (&impls[i]->getOwner() == this)
-            return *impls[i];
+    for (auto impl : context.getImpl().getForceImpls())
+        if (&impl->getOwner() == this)
+            return *impl;
     throw OpenMMException("getImplInContext: This Force is not present in the Context");
 }
 

openmmapi/src/GBSAOBCForce.cpp

@@ -64,6 +64,8 @@ GBSAOBCForce::NonbondedMethod GBSAOBCForce::getNonbondedMethod() const {
 }
 
 void GBSAOBCForce::setNonbondedMethod(NonbondedMethod method) {
+    if (method < 0 || method > 2)
+        throw OpenMMException("GBSAOBCForce: Illegal value for nonbonded method");
     nonbondedMethod = method;
 }
 

openmmapi/src/GayBerneForce.cpp

@@ -55,6 +55,8 @@ GayBerneForce::NonbondedMethod GayBerneForce::getNonbondedMethod() const {
 }
 
 void GayBerneForce::setNonbondedMethod(NonbondedMethod method) {
+    if (method < 0 || method > 2)
+        throw OpenMMException("GayBerneForce: Illegal value for nonbonded method");
     nonbondedMethod = method;
 }
 

openmmapi/src/NonbondedForce.cpp

@@ -57,6 +57,8 @@ NonbondedForce::NonbondedMethod NonbondedForce::getNonbondedMethod() const {
 }
 
 void NonbondedForce::setNonbondedMethod(NonbondedMethod method) {
+    if (method < 0 || method > 5)
+        throw OpenMMException("NonbondedForce: Illegal value for nonbonded method");
     nonbondedMethod = method;
 }
 
@@ -203,17 +205,17 @@ ForceImpl* NonbondedForce::createImpl() const {
 }
 
 void NonbondedForce::createExceptionsFromBonds(const vector<pair<int, int> >& bonds, double coulomb14Scale, double lj14Scale) {
-    for (int i = 0; i < (int) bonds.size(); ++i)
-        if (bonds[i].first < 0 || bonds[i].second < 0 || bonds[i].first >= particles.size() || bonds[i].second >= particles.size())
+    for (auto& bond : bonds)
+        if (bond.first < 0 || bond.second < 0 || bond.first >= particles.size() || bond.second >= particles.size())
             throw OpenMMException("createExceptionsFromBonds: Illegal particle index in list of bonds");
 
     // Find particles separated by 1, 2, or 3 bonds.
 
     vector<set<int> > exclusions(particles.size());
     vector<set<int> > bonded12(exclusions.size());
-    for (int i = 0; i < (int) bonds.size(); ++i) {
-        bonded12[bonds[i].first].insert(bonds[i].second);
-        bonded12[bonds[i].second].insert(bonds[i].first);
+    for (auto& bond : bonds) {
+        bonded12[bond.first].insert(bond.second);
+        bonded12[bond.second].insert(bond.first);
     }
     for (int i = 0; i < (int) exclusions.size(); ++i)
         addExclusionsToSet(bonded12, exclusions[i], i, i, 2);
@@ -223,33 +225,34 @@ void NonbondedForce::createExceptionsFromBonds(const vector<pair<int, int> >& bo
     for (int i = 0; i < (int) exclusions.size(); ++i) {
         set<int> bonded13;
         addExclusionsToSet(bonded12, bonded13, i, i, 1);
-        for (set<int>::const_iterator iter = exclusions[i].begin(); iter != exclusions[i].end(); ++iter)
-            if (*iter < i) {
-                if (bonded13.find(*iter) == bonded13.end()) {
+        for (int j : exclusions[i]) {
+            if (j < i) {
+                if (bonded13.find(j) == bonded13.end()) {
                     // This is a 1-4 interaction.
 
-                    const ParticleInfo& particle1 = particles[*iter];
+                    const ParticleInfo& particle1 = particles[j];
                     const ParticleInfo& particle2 = particles[i];
                     const double chargeProd = coulomb14Scale*particle1.charge*particle2.charge;
                     const double sigma = 0.5*(particle1.sigma+particle2.sigma);
                     const double epsilon = lj14Scale*std::sqrt(particle1.epsilon*particle2.epsilon);
-                    addException(*iter, i, chargeProd, sigma, epsilon);
+                    addException(j, i, chargeProd, sigma, epsilon);
                 }
                 else {
                     // This interaction should be completely excluded.
 
-                    addException(*iter, i, 0.0, 1.0, 0.0);
+                    addException(j, i, 0.0, 1.0, 0.0);
                 }
             }
+        }
     }
 }
 
 void NonbondedForce::addExclusionsToSet(const vector<set<int> >& bonded12, set<int>& exclusions, int baseParticle, int fromParticle, int currentLevel) const {
-    for (set<int>::const_iterator iter = bonded12[fromParticle].begin(); iter != bonded12[fromParticle].end(); ++iter) {
-        if (*iter != baseParticle)
-            exclusions.insert(*iter);
+    for (int i : bonded12[fromParticle]) {
+        if (i != baseParticle)
+            exclusions.insert(i);
         if (currentLevel > 0)
-            addExclusionsToSet(bonded12, exclusions, baseParticle, *iter, currentLevel-1);
+            addExclusionsToSet(bonded12, exclusions, baseParticle, i, currentLevel-1);
     }
 }
 

openmmapi/src/System.cpp

@@ -45,10 +45,10 @@ System::System() {
 }
 
 System::~System() {
-    for (int i = 0; i < (int) forces.size(); ++i)
-        delete forces[i];
-    for (int i = 0; i < (int) virtualSites.size(); ++i)
-        delete virtualSites[i];
+    for (auto force : forces)
+        delete force;
+    for (auto site : virtualSites)
+        delete site;
 }
 
 double System::getParticleMass(int index) const {

openmmapi/src/ThreadPool.cpp

@@ -89,13 +89,13 @@ ThreadPool::ThreadPool(int numThreads) : currentTask(NULL) {
 }
 
 ThreadPool::~ThreadPool() {
-    for (int i = 0; i < (int) threadData.size(); i++)
-        threadData[i]->isDeleted = true;
+    for (auto data : threadData)
+        data->isDeleted = true;
     pthread_mutex_lock(&lock);
     pthread_cond_broadcast(&startCondition);
     pthread_mutex_unlock(&lock);
-    for (int i = 0; i < (int) thread.size(); i++)
-        pthread_join(thread[i], NULL);
+    for (auto t : thread)
+        pthread_join(t, NULL);
     pthread_mutex_destroy(&lock);
     pthread_cond_destroy(&startCondition);
     pthread_cond_destroy(&endCondition);

platforms/cpu/src/CpuBondForce.cpp

@@ -159,8 +159,8 @@ void CpuBondForce::assignBond(int bond, int thread, vector<int>& atomThread, vec
         if (atom != -1)
             throw OpenMMException("CpuBondForce: Internal error: atoms assigned to threads incorrectly");
         atom = thread;
-        for (set<int>::const_iterator iter = atomBonds[atom].begin(); iter != atomBonds[atom].end(); ++iter)
-            candidateBonds.push_back(*iter);
+        for (int bond : atomBonds[atom])
+            candidateBonds.push_back(bond);
     }
 }
 

platforms/cpu/src/CpuCustomGBForce.cpp

@@ -74,48 +74,48 @@ CpuCustomGBForce::ThreadData::ThreadData(int numAtoms, int numThreads, int threa
             variableLocations[name.str()] = &particleValue[2*i+j];
         }
     }
-    for (int i = 0; i < (int) valueExpressions.size(); i++) {
-        this->valueExpressions[i].setVariableLocations(variableLocations);
-        expressionSet.registerExpression(this->valueExpressions[i]);
+    for (auto& expression : this->valueExpressions) {
+        expression.setVariableLocations(variableLocations);
+        expressionSet.registerExpression(expression);
     }
-    for (int i = 0; i < (int) valueDerivExpressions.size(); i++)
-        for (int j = 0; j < (int) valueDerivExpressions[i].size(); j++) {
-            this->valueDerivExpressions[i][j].setVariableLocations(variableLocations);
-            expressionSet.registerExpression(this->valueDerivExpressions[i][j]);
+    for (auto& expressions : this->valueDerivExpressions)
+        for (auto& expression : expressions) {
+            expression.setVariableLocations(variableLocations);
+            expressionSet.registerExpression(expression);
         }
-    for (int i = 0; i < (int) valueGradientExpressions.size(); i++)
-        for (int j = 0; j < (int) valueGradientExpressions[i].size(); j++) {
-            this->valueGradientExpressions[i][j].setVariableLocations(variableLocations);
-            expressionSet.registerExpression(this->valueGradientExpressions[i][j]);
+    for (auto& expressions : this->valueGradientExpressions)
+        for (auto& expression : expressions) {
+            expression.setVariableLocations(variableLocations);
+            expressionSet.registerExpression(expression);
         }
-    for (int i = 0; i < (int) valueParamDerivExpressions.size(); i++)
-        for (int j = 0; j < (int) valueParamDerivExpressions[i].size(); j++) {
-            this->valueParamDerivExpressions[i][j].setVariableLocations(variableLocations);
-            expressionSet.registerExpression(this->valueParamDerivExpressions[i][j]);
+    for (auto& expressions : this->valueParamDerivExpressions)
+        for (auto& expression : expressions) {
+            expression.setVariableLocations(variableLocations);
+            expressionSet.registerExpression(expression);
         }
-    for (int i = 0; i < (int) energyExpressions.size(); i++) {
-        this->energyExpressions[i].setVariableLocations(variableLocations);
-        expressionSet.registerExpression(this->energyExpressions[i]);
+    for (auto& expression : this->energyExpressions) {
+        expression.setVariableLocations(variableLocations);
+        expressionSet.registerExpression(expression);
     }
-    for (int i = 0; i < (int) energyDerivExpressions.size(); i++)
-        for (int j = 0; j < (int) energyDerivExpressions[i].size(); j++) {
-            this->energyDerivExpressions[i][j].setVariableLocations(variableLocations);
-            expressionSet.registerExpression(this->energyDerivExpressions[i][j]);
+    for (auto& expressions : this->energyDerivExpressions)
+        for (auto& expression : expressions) {
+            expression.setVariableLocations(variableLocations);
+            expressionSet.registerExpression(expression);
         }
-    for (int i = 0; i < (int) energyGradientExpressions.size(); i++)
-        for (int j = 0; j < (int) energyGradientExpressions[i].size(); j++) {
-            this->energyGradientExpressions[i][j].setVariableLocations(variableLocations);
-            expressionSet.registerExpression(this->energyGradientExpressions[i][j]);
+    for (auto& expressions : this->energyGradientExpressions)
+        for (auto& expression : expressions) {
+            expression.setVariableLocations(variableLocations);
+            expressionSet.registerExpression(expression);
         }
-    for (int i = 0; i < (int) energyParamDerivExpressions.size(); i++)
-        for (int j = 0; j < (int) energyParamDerivExpressions[i].size(); j++) {
-            this->energyParamDerivExpressions[i][j].setVariableLocations(variableLocations);
-            expressionSet.registerExpression(this->energyParamDerivExpressions[i][j]);
+    for (auto& expressions : this->energyParamDerivExpressions)
+        for (auto& expression : expressions) {
+            expression.setVariableLocations(variableLocations);
+            expressionSet.registerExpression(expression);
         }
     value0.resize(numAtoms);
     dEdV.resize(valueNames.size());
-    for (int i = 0; i < (int) dEdV.size(); i++)
-        dEdV[i].resize(numAtoms);
+    for (auto& v : dEdV)
+        v.resize(numAtoms);
     dVdX.resize(valueDerivExpressions.size());
     dVdY.resize(valueDerivExpressions.size());
     dVdZ.resize(valueDerivExpressions.size());
@@ -155,8 +155,8 @@ CpuCustomGBForce::CpuCustomGBForce(int numAtoms, const std::vector<std::set<int>
 }
 
 CpuCustomGBForce::~CpuCustomGBForce() {
-    for (int i = 0; i < (int) threadData.size(); i++)
-        delete threadData[i];
+    for (auto data : threadData)
+        delete data;
 }
 
 void CpuCustomGBForce::setUseCutoff(float distance, const CpuNeighborList& neighbors) {
@@ -256,16 +256,16 @@ void CpuCustomGBForce::threadComputeForce(ThreadPool& threads, int threadIndex)
     ThreadData& data = *threadData[threadIndex];
     fvec4 boxSize(periodicBoxSize[0], periodicBoxSize[1], periodicBoxSize[2], 0);
     fvec4 invBoxSize((1/periodicBoxSize[0]), (1/periodicBoxSize[1]), (1/periodicBoxSize[2]), 0);
-    for (map<string, double>::const_iterator iter = globalParameters->begin(); iter != globalParameters->end(); ++iter)
-        data.expressionSet.setVariable(data.expressionSet.getVariableIndex(iter->first), iter->second);
+    for (auto& param : *globalParameters)
+        data.expressionSet.setVariable(data.expressionSet.getVariableIndex(param.first), param.second);
 
     // Calculate the first computed value.
 
-    for (int i = 0; i < (int) data.value0.size(); i++)
-        data.value0[i] = 0.0f;
-    for (int i = 0; i < (int) data.dValue0dParam.size(); i++)
-        for (int j = 0; j < (int) data.dValue0dParam[i].size(); j++)
-            data.dValue0dParam[i][j] = 0.0;
+    for (auto& v : data.value0)
+        v = 0.0f;
+    for (auto& vals : data.dValue0dParam)
+        for (auto& v : vals)
+            v = 0.0f;
     if (valueTypes[0] == CustomGBForce::ParticlePair)
         calculateParticlePairValue(0, data, numberOfAtoms, posq, atomParameters, true, boxSize, invBoxSize);
     else
@@ -291,8 +291,8 @@ void CpuCustomGBForce::threadComputeForce(ThreadPool& threads, int threadIndex)
     int numValues = valueTypes.size();
     for (int atom = data.firstAtom; atom < data.lastAtom; atom++) {
         float sum = 0.0f;
-        for (int j = 0; j < (int) threadData.size(); j++)
-            sum += threadData[j]->value0[atom];
+        for (auto& data : threadData)
+            sum += data->value0[atom];
         values[0][atom] = sum;
         data.x = posq[4*atom];
         data.y = posq[4*atom+1];
@@ -320,11 +320,11 @@ void CpuCustomGBForce::threadComputeForce(ThreadPool& threads, int threadIndex)
 
     // Now calculate the energy and its derivatives.
 
-    for (int i = 0; i < (int) data.dEdV.size(); i++)
-        for (int j = 0; j < (int) data.dEdV[i].size(); j++)
-            data.dEdV[i][j] = 0.0f;
-    for (int i = 0; i < (int) data.energyParamDerivs.size(); i++)
-        data.energyParamDerivs[i] = 0.0f;
+    for (auto& vals : data.dEdV)
+        for (auto& v : vals)
+            v = 0.0f;
+    for (auto& v : data.energyParamDerivs)
+        v = 0.0f;
     for (int termIndex = 0; termIndex < (int) data.energyExpressions.size(); termIndex++) {
         if (energyTypes[termIndex] == CustomGBForce::SingleParticle)
             calculateSingleParticleEnergyTerm(termIndex, data, numberOfAtoms, posq, atomParameters, forces, energy);
@@ -340,8 +340,8 @@ void CpuCustomGBForce::threadComputeForce(ThreadPool& threads, int threadIndex)
     for (int atom = data.firstAtom; atom < data.lastAtom; atom++) {
         for (int i = 0; i < (int) dEdV.size(); i++) {
             float sum = 0.0f;
-            for (int j = 0; j < (int) threadData.size(); j++)
-                sum += threadData[j]->dEdV[i][atom];
+            for (auto& data : threadData)
+                sum += data->dEdV[i][atom];
             dEdV[i][atom] = sum;
         }
     }

platforms/cpu/src/CpuCustomManyParticleForce.cpp

@@ -63,8 +63,8 @@ CpuCustomManyParticleForce::CpuCustomManyParticleForce(const CustomManyParticleF
 
     // Delete the custom functions.
 
-    for (map<string, Lepton::CustomFunction*>::iterator iter = functions.begin(); iter != functions.end(); iter++)
-        delete iter->second;
+    for (auto& function : functions)
+        delete function.second;
     
     // Record exclusions.
     
@@ -84,8 +84,8 @@ CpuCustomManyParticleForce::CpuCustomManyParticleForce(const CustomManyParticleF
 CpuCustomManyParticleForce::~CpuCustomManyParticleForce() {
     if (neighborList != NULL)
         delete neighborList;
-    for (int i = 0; i < (int) threadData.size(); i++)
-        delete threadData[i];
+    for (auto data : threadData)
+        delete data;
 }
 
 void CpuCustomManyParticleForce::calculateIxn(AlignedArray<float>& posq, double** particleParameters,
@@ -150,8 +150,8 @@ void CpuCustomManyParticleForce::threadComputeForce(ThreadPool& threads, int thr
     float* forces = &(*threadForce)[threadIndex][0];
     ThreadData& data = *threadData[threadIndex];
     data.energy = 0;
-    for (map<string, double>::const_iterator iter = globalParameters->begin(); iter != globalParameters->end(); ++iter)
-        data.expressionSet.setVariable(data.expressionSet.getVariableIndex(iter->first), iter->second);
+    for (auto& param : *globalParameters)
+        data.expressionSet.setVariable(data.expressionSet.getVariableIndex(param.first), param.second);
     if (useCutoff) {
         // Loop over interactions from the neighbor list.
         
@@ -287,18 +287,12 @@ void CpuCustomManyParticleForce::calculateOneIxn(vector<int>& particleSet, doubl
     
     // Compute all of the variables the energy can depend on.
 
-    for (int i = 0; i < (int) data.particleTerms.size(); i++) {
-        const ParticleTermInfo& term = data.particleTerms[i];
+    for (auto& term : data.particleTerms)
         expressionSet.setVariable(term.variableIndex, posq[4*permutedParticles[term.atom]+term.component]);
-    }
-    for (int i = 0; i < (int) data.distanceTerms.size(); i++) {
-        const DistanceTermInfo& term = data.distanceTerms[i];
+    for (auto& term : data.distanceTerms)
         expressionSet.setVariable(term.variableIndex, normDelta[term.delta]);
-    }
-    for (int i = 0; i < (int) data.angleTerms.size(); i++) {
-        const AngleTermInfo& term = data.angleTerms[i];
+    for (auto& term : data.angleTerms)
         expressionSet.setVariable(term.variableIndex, computeAngle(delta[term.delta1], delta[term.delta2], norm2Delta[term.delta1], norm2Delta[term.delta2], term.delta1Sign*term.delta2Sign));
-    }
     for (int i = 0; i < (int) data.dihedralTerms.size(); i++) {
         const DihedralTermInfo& term = data.dihedralTerms[i];
         expressionSet.setVariable(term.variableIndex, getDihedralAngleBetweenThreeVectors(delta[term.delta1], delta[term.delta2], delta[term.delta3], cross1[i], cross2[i], delta[term.delta1]));
@@ -310,8 +304,7 @@ void CpuCustomManyParticleForce::calculateOneIxn(vector<int>& particleSet, doubl
         AlignedArray<fvec4>& f = data.f;
         for (int i = 0; i < numParticlesPerSet; i++)
             f[i] = fvec4(0.0f);
-        for (int i = 0; i < (int) data.particleTerms.size(); i++) {
-            const ParticleTermInfo& term = data.particleTerms[i];
+        for (auto& term : data.particleTerms) {
             float temp[4];
             f[term.atom].store(temp);
             temp[term.component] -= term.forceExpression.evaluate();
@@ -320,8 +313,7 @@ void CpuCustomManyParticleForce::calculateOneIxn(vector<int>& particleSet, doubl
 
         // Apply forces based on distances.
 
-        for (int i = 0; i < (int) data.distanceTerms.size(); i++) {
-            const DistanceTermInfo& term = data.distanceTerms[i];
+        for (auto& term : data.distanceTerms) {
             float dEdR = (float) (term.forceExpression.evaluate()*term.deltaSign/(normDelta[term.delta]));
             fvec4 force = -dEdR*delta[term.delta];
             f[term.p1] -= force;
@@ -330,8 +322,7 @@ void CpuCustomManyParticleForce::calculateOneIxn(vector<int>& particleSet, doubl
 
         // Apply forces based on angles.
 
-        for (int i = 0; i < (int) data.angleTerms.size(); i++) {
-            const AngleTermInfo& term = data.angleTerms[i];
+        for (auto& term : data.angleTerms) {
             float dEdTheta = (float) term.forceExpression.evaluate();
             fvec4 thetaCross = cross(delta[term.delta1], delta[term.delta2]);
             float lengthThetaCross = sqrtf(dot3(thetaCross, thetaCross));
@@ -482,20 +473,20 @@ CpuCustomManyParticleForce::ThreadData::ThreadData(const CustomManyParticleForce
             particleParamIndices[i].push_back(expressionSet.getVariableIndex(paramname.str()));
         }
     }
-    for (map<string, vector<int> >::const_iterator iter = dihedrals.begin(); iter != dihedrals.end(); ++iter)
-        dihedralTerms.push_back(CpuCustomManyParticleForce::DihedralTermInfo(iter->first, iter->second, energyExpr.differentiate(iter->first).optimize().createCompiledExpression(), *this));
-    for (map<string, vector<int> >::const_iterator iter = distances.begin(); iter != distances.end(); ++iter)
-        distanceTerms.push_back(CpuCustomManyParticleForce::DistanceTermInfo(iter->first, iter->second, energyExpr.differentiate(iter->first).optimize().createCompiledExpression(), *this));
-    for (map<string, vector<int> >::const_iterator iter = angles.begin(); iter != angles.end(); ++iter)
-        angleTerms.push_back(CpuCustomManyParticleForce::AngleTermInfo(iter->first, iter->second, energyExpr.differentiate(iter->first).optimize().createCompiledExpression(), *this));
-    for (int i = 0; i < particleTerms.size(); i++)
-        expressionSet.registerExpression(particleTerms[i].forceExpression);
-    for (int i = 0; i < distanceTerms.size(); i++)
-        expressionSet.registerExpression(distanceTerms[i].forceExpression);
-    for (int i = 0; i < angleTerms.size(); i++)
-        expressionSet.registerExpression(angleTerms[i].forceExpression);
-    for (int i = 0; i < dihedralTerms.size(); i++)
-        expressionSet.registerExpression(dihedralTerms[i].forceExpression);
+    for (auto& term : dihedrals)
+        dihedralTerms.push_back(CpuCustomManyParticleForce::DihedralTermInfo(term.first, term.second, energyExpr.differentiate(term.first).optimize().createCompiledExpression(), *this));
+    for (auto& term : distances)
+        distanceTerms.push_back(CpuCustomManyParticleForce::DistanceTermInfo(term.first, term.second, energyExpr.differentiate(term.first).optimize().createCompiledExpression(), *this));
+    for (auto& term : angles)
+        angleTerms.push_back(CpuCustomManyParticleForce::AngleTermInfo(term.first, term.second, energyExpr.differentiate(term.first).optimize().createCompiledExpression(), *this));
+    for (auto& term : particleTerms)
+        expressionSet.registerExpression(term.forceExpression);
+    for (auto& term : distanceTerms)
+        expressionSet.registerExpression(term.forceExpression);
+    for (auto& term : angleTerms)
+        expressionSet.registerExpression(term.forceExpression);
+    for (auto& term : dihedralTerms)
+        expressionSet.registerExpression(term.forceExpression);
     int numDeltas = deltaPairs.size();
     delta.resize(numDeltas);
     normDelta.resize(numDeltas);

platforms/cpu/src/CpuCustomNonbondedForce.cpp

@@ -51,9 +51,9 @@ CpuCustomNonbondedForce::ThreadData::ThreadData(const Lepton::CompiledExpression
     this->forceExpression.setVariableLocations(variableLocations);
     expressionSet.registerExpression(this->energyExpression);
     expressionSet.registerExpression(this->forceExpression);
-    for (int i = 0; i < this->energyParamDerivExpressions.size(); i++) {
-        this->energyParamDerivExpressions[i].setVariableLocations(variableLocations);
-        expressionSet.registerExpression(this->energyParamDerivExpressions[i]);
+    for (auto& expression : this->energyParamDerivExpressions) {
+        expression.setVariableLocations(variableLocations);
+        expressionSet.registerExpression(expression);
     }
 }
 
@@ -66,8 +66,8 @@ CpuCustomNonbondedForce::CpuCustomNonbondedForce(const Lepton::CompiledExpressio
 }
 
 CpuCustomNonbondedForce::~CpuCustomNonbondedForce() {
-    for (int i = 0; i < (int) threadData.size(); i++)
-        delete threadData[i];
+    for (auto data : threadData)
+        delete data;
 }
 
 void CpuCustomNonbondedForce::setUseCutoff(double distance, const CpuNeighborList& neighbors) {
@@ -78,9 +78,9 @@ void CpuCustomNonbondedForce::setUseCutoff(double distance, const CpuNeighborLis
 
 void CpuCustomNonbondedForce::setInteractionGroups(const vector<pair<set<int>, set<int> > >& groups) {
     useInteractionGroups = true;
-    for (int group = 0; group < (int) groups.size(); group++) {
-        const set<int>& set1 = groups[group].first;
-        const set<int>& set2 = groups[group].second;
+    for (auto& group : groups) {
+        const set<int>& set1 = group.first;
+        const set<int>& set2 = group.second;
         for (set<int>::const_iterator atom1 = set1.begin(); atom1 != set1.end(); ++atom1) {
             for (set<int>::const_iterator atom2 = set2.begin(); atom2 != set2.end(); ++atom2) {
                 if (*atom1 == *atom2 || exclusions[*atom1].find(*atom2) != exclusions[*atom1].end())
@@ -167,10 +167,10 @@ void CpuCustomNonbondedForce::threadComputeForce(ThreadPool& threads, int thread
     double& energy = threadEnergy[threadIndex];
     float* forces = &(*threadForce)[threadIndex][0];
     ThreadData& data = *threadData[threadIndex];
-    for (map<string, double>::const_iterator iter = globalParameters->begin(); iter != globalParameters->end(); ++iter)
-        data.expressionSet.setVariable(data.expressionSet.getVariableIndex(iter->first), iter->second);
-    for (int i = 0; i < data.energyParamDerivs.size(); i++)
-        data.energyParamDerivs[i] = 0.0;
+    for (auto& param : *globalParameters)
+        data.expressionSet.setVariable(data.expressionSet.getVariableIndex(param.first), param.second);
+    for (auto& deriv : data.energyParamDerivs)
+        deriv = 0.0;
     fvec4 boxSize(periodicBoxVectors[0][0], periodicBoxVectors[1][1], periodicBoxVectors[2][2], 0);
     fvec4 invBoxSize(recipBoxSize[0], recipBoxSize[1], recipBoxSize[2], 0);
     if (useInteractionGroups) {

platforms/cpu/src/CpuKernels.cpp

@@ -98,8 +98,8 @@ static void validateVariables(const Lepton::ExpressionTreeNode& node, const set<
     const Lepton::Operation& op = node.getOperation();
     if (op.getId() == Lepton::Operation::VARIABLE && variables.find(op.getName()) == variables.end())
         throw OpenMMException("Unknown variable in expression: "+op.getName());
-    for (int i = 0; i < (int) node.getChildren().size(); i++)
-        validateVariables(node.getChildren()[i], variables);
+    for (auto& child : node.getChildren())
+        validateVariables(child, variables);
 }
 
 /**
@@ -867,8 +867,8 @@ void CpuCalcCustomNonbondedForceKernel::initialize(const System& system, const C
 
     // Delete the custom functions.
 
-    for (map<string, Lepton::CustomFunction*>::iterator iter = functions.begin(); iter != functions.end(); iter++)
-        delete iter->second;
+    for (auto& function : functions)
+        delete function.second;
     
     // Record information for the long range correction.
     
@@ -909,11 +909,11 @@ double CpuCalcCustomNonbondedForceKernel::execute(ContextImpl& context, bool inc
         nonbonded->setPeriodic(boxVectors);
     }
     bool globalParamsChanged = false;
-    for (int i = 0; i < (int) globalParameterNames.size(); i++) {
-        double value = context.getParameter(globalParameterNames[i]);
-        if (globalParamValues[globalParameterNames[i]] != value)
+    for (auto& name : globalParameterNames) {
+        double value = context.getParameter(name);
+        if (globalParamValues[name] != value)
             globalParamsChanged = true;
-        globalParamValues[globalParameterNames[i]] = value;
+        globalParamValues[name] = value;
     }
     if (useSwitchingFunction)
         nonbonded->setUseSwitchingFunction(switchingDistance);
@@ -1155,8 +1155,8 @@ void CpuCalcCustomGBForceKernel::initialize(const System& system, const CustomGB
 
     // Delete the custom functions.
 
-    for (map<string, Lepton::CustomFunction*>::iterator iter = functions.begin(); iter != functions.end(); iter++)
-        delete iter->second;
+    for (auto& function : functions)
+        delete function.second;
     ixn = new CpuCustomGBForce(numParticles, exclusions, valueExpressions, valueDerivExpressions, valueGradientExpressions, valueParamDerivExpressions,
         valueNames, valueTypes, energyExpressions, energyDerivExpressions, energyGradientExpressions, energyParamDerivExpressions, energyTypes,
         particleParameterNames, data.threads);
@@ -1174,8 +1174,8 @@ double CpuCalcCustomGBForceKernel::execute(ContextImpl& context, bool includeFor
         ixn->setUseCutoff(nonbondedCutoff, *data.neighborList);
     }
     map<string, double> globalParameters;
-    for (int i = 0; i < (int) globalParameterNames.size(); i++)
-        globalParameters[globalParameterNames[i]] = context.getParameter(globalParameterNames[i]);
+    for (auto& name : globalParameterNames)
+        globalParameters[name] = context.getParameter(name);
     vector<double> energyParamDerivValues(energyParamDerivNames.size()+1, 0.0);
     ixn->calculateIxn(numParticles, &data.posq[0], particleParamArray, globalParameters, data.threadForce, includeForces, includeEnergy, energy, &energyParamDerivValues[0]);
     map<string, double>& energyParamDerivs = extractEnergyParameterDerivatives(context);
@@ -1236,8 +1236,8 @@ void CpuCalcCustomManyParticleForceKernel::initialize(const System& system, cons
 
 double CpuCalcCustomManyParticleForceKernel::execute(ContextImpl& context, bool includeForces, bool includeEnergy) {
     map<string, double> globalParameters;
-    for (int i = 0; i < (int) globalParameterNames.size(); i++)
-        globalParameters[globalParameterNames[i]] = context.getParameter(globalParameterNames[i]);
+    for (auto& name : globalParameterNames)
+        globalParameters[name] = context.getParameter(name);
     if (nonbondedMethod == CutoffPeriodic) {
         Vec3* boxVectors = extractBoxVectors(context);
         double minAllowedSize = 2*cutoffDistance;

platforms/cpu/src/CpuNeighborList.cpp

@@ -577,10 +577,10 @@ void CpuNeighborList::threadComputeNeighborList(ThreadPool& threads, int threadI
         for (int j = 0; j < atomsInBlock; j++) {
             const set<int>& atomExclusions = (*exclusions)[sortedAtoms[firstIndex+j]];
             char mask = 1<<j;
-            for (set<int>::const_iterator iter = atomExclusions.begin(); iter != atomExclusions.end(); ++iter) {
-                map<int, char>::iterator thisAtomFlags = atomFlags.find(*iter);
+            for (int exclusion : atomExclusions) {
+                map<int, char>::iterator thisAtomFlags = atomFlags.find(exclusion);
                 if (thisAtomFlags == atomFlags.end())
-                    atomFlags[*iter] = mask;
+                    atomFlags[exclusion] = mask;
                 else
                     thisAtomFlags->second |= mask;
             }

platforms/cpu/src/CpuNonbondedForce.cpp

@@ -447,9 +447,9 @@ void CpuNonbondedForce::threadComputeDirect(ThreadPool& threads, int threadIndex
             for (int i = start; i < end; i++) {
                 fvec4 posI((float) atomCoordinates[i][0], (float) atomCoordinates[i][1], (float) atomCoordinates[i][2], 0.0f);
                 float scaledChargeI = (float) (ONE_4PI_EPS0*posq[4*i+3]);
-                for (set<int>::const_iterator iter = exclusions[i].begin(); iter != exclusions[i].end(); ++iter) {
-                    if (*iter > i) {
-                        int j = *iter;
+                for (int excluded : exclusions[i]) {
+                    if (excluded > i) {
+                        int j = excluded;
                         fvec4 deltaR;
                         fvec4 posJ((float) atomCoordinates[j][0], (float) atomCoordinates[j][1], (float) atomCoordinates[j][2], 0.0f);
                         float r2;

platforms/cpu/src/CpuRandom.cpp

@@ -34,8 +34,8 @@ CpuRandom::CpuRandom() : hasInitialized(false) {
 }
 
 CpuRandom::~CpuRandom() {
-    for (int i = 0; i < (int) threadRandom.size(); i++)
-        delete threadRandom[i];
+    for (auto random : threadRandom)
+        delete random;
 }
 
 void CpuRandom::initialize(int seed, int numThreads) {

platforms/cpu/src/CpuSETTLE.cpp

@@ -56,8 +56,8 @@ CpuSETTLE::CpuSETTLE(const System& system, const ReferenceSETTLEAlgorithm& settl
 }
 
 CpuSETTLE::~CpuSETTLE() {
-    for (int i = 0; i < (int) threadSettle.size(); i++)
-        delete threadSettle[i];
+    for (auto settle : threadSettle)
+        delete settle;
 }
 
 void CpuSETTLE::apply(vector<OpenMM::Vec3>& atomCoordinates, vector<OpenMM::Vec3>& atomCoordinatesP, vector<double>& inverseMasses, double tolerance) {

platforms/cuda/src/CudaContext.cpp

@@ -385,14 +385,14 @@ CudaContext::CudaContext(const System& system, int deviceIndex, bool useBlocking
 
 CudaContext::~CudaContext() {
     setAsCurrent();
-    for (int i = 0; i < (int) forces.size(); i++)
-        delete forces[i];
-    for (int i = 0; i < (int) reorderListeners.size(); i++)
-        delete reorderListeners[i];
-    for (int i = 0; i < (int) preComputations.size(); i++)
-        delete preComputations[i];
-    for (int i = 0; i < (int) postComputations.size(); i++)
-        delete postComputations[i];
+    for (auto force : forces)
+        delete force;
+    for (auto listener : reorderListeners)
+        delete listener;
+    for (auto computation : preComputations)
+        delete computation;
+    for (auto computation : postComputations)
+        delete computation;
     if (pinnedBuffer != NULL)
         cuMemFreeHost(pinnedBuffer);
     if (posq != NULL)
@@ -498,17 +498,17 @@ string CudaContext::replaceStrings(const string& input, const std::map<std::stri
             symbolChars.insert(c);
     }
     string result = input;
-    for (map<string, string>::const_iterator iter = replacements.begin(); iter != replacements.end(); iter++) {
+    for (auto& pair : replacements) {
         int index = 0;
-        int size = iter->first.size();
+        int size = pair.first.size();
         do {
-            index = result.find(iter->first, index);
+            index = result.find(pair.first, index);
             if (index != result.npos) {
                 if ((index == 0 || symbolChars.find(result[index-1]) == symbolChars.end()) && (index == result.size()-size || symbolChars.find(result[index+size]) == symbolChars.end())) {
                     // We have found a complete symbol, not part of a longer symbol.
 
-                    result.replace(index, size, iter->second);
-                    index += iter->second.size();
+                    result.replace(index, size, pair.second);
+                    index += pair.second.size();
                 }
                 else
                     index++;
@@ -528,10 +528,10 @@ CUmodule CudaContext::createModule(const string source, const map<string, string
     stringstream src;
     if (!options.empty())
         src << "// Compilation Options: " << options << endl << endl;
-    for (map<string, string>::const_iterator iter = compilationDefines.begin(); iter != compilationDefines.end(); ++iter) {
-        src << "#define " << iter->first;
-        if (!iter->second.empty())
-            src << " " << iter->second;
+    for (auto& pair : compilationDefines) {
+        src << "#define " << pair.first;
+        if (!pair.second.empty())
+            src << " " << pair.second;
         src << endl;
     }
     if (!compilationDefines.empty())
@@ -561,10 +561,10 @@ CUmodule CudaContext::createModule(const string source, const map<string, string
         src << "typedef float4 mixed4;\n";
     }
     src << "typedef unsigned int tileflags;\n";
-    for (map<string, string>::const_iterator iter = defines.begin(); iter != defines.end(); ++iter) {
-        src << "#define " << iter->first;
-        if (!iter->second.empty())
-            src << " " << iter->second;
+    for (auto& pair : defines) {
+        src << "#define " << pair.first;
+        if (!pair.second.empty())
+            src << " " << pair.second;
         src << endl;
     }
     if (!defines.empty())
@@ -966,10 +966,10 @@ void CudaContext::findMoleculeGroups() {
             atomBonds[particle1].push_back(particle2);
             atomBonds[particle2].push_back(particle1);
         }
-        for (int i = 0; i < (int) forces.size(); i++) {
-            for (int j = 0; j < forces[i]->getNumParticleGroups(); j++) {
+        for (auto force : forces) {
+            for (int j = 0; j < force->getNumParticleGroups(); j++) {
                 vector<int> particles;
-                forces[i]->getParticlesInGroup(j, particles);
+                force->getParticlesInGroup(j, particles);
                 for (int k = 0; k < (int) particles.size(); k++)
                     for (int m = 0; m < (int) particles.size(); m++)
                         if (k != m)
@@ -1187,8 +1187,8 @@ bool CudaContext::invalidateMolecules(CudaForceInfo* force) {
     }
     atomIndexDevice->upload(atomIndex);
     findMoleculeGroups();
-    for (int i = 0; i < (int) reorderListeners.size(); i++)
-        reorderListeners[i]->execute();
+    for (auto listener : reorderListeners)
+        listener->execute();
     reorderAtoms();
     return true;
 }
@@ -1250,10 +1250,9 @@ void CudaContext::reorderAtomsImpl() {
     vector<Real4> newPosqCorrection(paddedNumAtoms);
     vector<Mixed4> newVelm(paddedNumAtoms);
     vector<int4> newCellOffsets(numAtoms);
-    for (int group = 0; group < (int) moleculeGroups.size(); group++) {
+    for (auto& mol : moleculeGroups) {
         // Find the center of each molecule.
 
-        MoleculeGroup& mol = moleculeGroups[group];
         int numMolecules = mol.offsets.size();
         vector<int>& atoms = mol.atoms;
         vector<Real4> molPos(numMolecules);
@@ -1347,9 +1346,9 @@ void CudaContext::reorderAtomsImpl() {
         // Reorder the atoms.
 
         for (int i = 0; i < numMolecules; i++) {
-            for (int j = 0; j < (int)atoms.size(); j++) {
-                int oldIndex = mol.offsets[molBins[i].second]+atoms[j];
-                int newIndex = mol.offsets[i]+atoms[j];
+            for (int atom : atoms) {
+                int oldIndex = mol.offsets[molBins[i].second]+atom;
+                int newIndex = mol.offsets[i]+atom;
                 originalIndex[newIndex] = atomIndex[oldIndex];
                 newPosq[newIndex] = oldPosq[oldIndex];
                 if (useMixedPrecision)
@@ -1371,8 +1370,8 @@ void CudaContext::reorderAtomsImpl() {
         posqCorrection->upload(newPosqCorrection);
     velm->upload(newVelm);
     atomIndexDevice->upload(atomIndex);
-    for (int i = 0; i < (int) reorderListeners.size(); i++)
-        reorderListeners[i]->execute();
+    for (auto listener : reorderListeners)
+        listener->execute();
 }
 
 void CudaContext::addReorderListener(ReorderListener* listener) {

platforms/cuda/src/CudaExpressionUtilities.cpp

@@ -456,12 +456,12 @@ void CudaExpressionUtilities::processExpression(stringstream& out, const Express
                 vector<bool> hasAssigned(powers.size(), false);
                 exponents.push_back((int) fabs(exponent));
                 names.push_back(name);
-                for (map<int, const ExpressionTreeNode*>::const_iterator iter = powers.begin(); iter != powers.end(); ++iter) {
-                    if (iter->first != exponent) {
-                        exponents.push_back(iter->first >= 0 ? iter->first : -iter->first);
+                for (auto& power : powers) {
+                    if (power.first != exponent) {
+                        exponents.push_back(power.first >= 0 ? power.first : -power.first);
                         string name2 = prefix+context.intToString(temps.size());
                         names.push_back(name2);
-                        temps.push_back(make_pair(*iter->second, name2));
+                        temps.push_back(make_pair(*power.second, name2));
                         out << tempType << " " << name2 << " = 0.0f;\n";
                     }
                 }