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Commit 08e8b206 authored by peastman's avatar peastman Committed by GitHub
Browse files

Merge pull request #1769 from peastman/loops

Use C++11 style loops
parents 55ee0b9f 083bc501
...@@ -89,13 +89,13 @@ ThreadPool::ThreadPool(int numThreads) : currentTask(NULL) { ...@@ -89,13 +89,13 @@ ThreadPool::ThreadPool(int numThreads) : currentTask(NULL) {
} }
ThreadPool::~ThreadPool() { ThreadPool::~ThreadPool() {
for (int i = 0; i < (int) threadData.size(); i++) for (auto data : threadData)
threadData[i]->isDeleted = true; data->isDeleted = true;
pthread_mutex_lock(&lock); pthread_mutex_lock(&lock);
pthread_cond_broadcast(&startCondition); pthread_cond_broadcast(&startCondition);
pthread_mutex_unlock(&lock); pthread_mutex_unlock(&lock);
for (int i = 0; i < (int) thread.size(); i++) for (auto t : thread)
pthread_join(thread[i], NULL); pthread_join(t, NULL);
pthread_mutex_destroy(&lock); pthread_mutex_destroy(&lock);
pthread_cond_destroy(&startCondition); pthread_cond_destroy(&startCondition);
pthread_cond_destroy(&endCondition); pthread_cond_destroy(&endCondition);
......
...@@ -159,8 +159,8 @@ void CpuBondForce::assignBond(int bond, int thread, vector<int>& atomThread, vec ...@@ -159,8 +159,8 @@ void CpuBondForce::assignBond(int bond, int thread, vector<int>& atomThread, vec
if (atom != -1) if (atom != -1)
throw OpenMMException("CpuBondForce: Internal error: atoms assigned to threads incorrectly"); throw OpenMMException("CpuBondForce: Internal error: atoms assigned to threads incorrectly");
atom = thread; atom = thread;
for (set<int>::const_iterator iter = atomBonds[atom].begin(); iter != atomBonds[atom].end(); ++iter) for (int bond : atomBonds[atom])
candidateBonds.push_back(*iter); candidateBonds.push_back(bond);
} }
} }
......
...@@ -74,48 +74,48 @@ CpuCustomGBForce::ThreadData::ThreadData(int numAtoms, int numThreads, int threa ...@@ -74,48 +74,48 @@ CpuCustomGBForce::ThreadData::ThreadData(int numAtoms, int numThreads, int threa
variableLocations[name.str()] = &particleValue[2*i+j]; variableLocations[name.str()] = &particleValue[2*i+j];
} }
} }
for (int i = 0; i < (int) valueExpressions.size(); i++) { for (auto& expression : this->valueExpressions) {
this->valueExpressions[i].setVariableLocations(variableLocations); expression.setVariableLocations(variableLocations);
expressionSet.registerExpression(this->valueExpressions[i]); expressionSet.registerExpression(expression);
} }
for (int i = 0; i < (int) valueDerivExpressions.size(); i++) for (auto& expressions : this->valueDerivExpressions)
for (int j = 0; j < (int) valueDerivExpressions[i].size(); j++) { for (auto& expression : expressions) {
this->valueDerivExpressions[i][j].setVariableLocations(variableLocations); expression.setVariableLocations(variableLocations);
expressionSet.registerExpression(this->valueDerivExpressions[i][j]); expressionSet.registerExpression(expression);
} }
for (int i = 0; i < (int) valueGradientExpressions.size(); i++) for (auto& expressions : this->valueGradientExpressions)
for (int j = 0; j < (int) valueGradientExpressions[i].size(); j++) { for (auto& expression : expressions) {
this->valueGradientExpressions[i][j].setVariableLocations(variableLocations); expression.setVariableLocations(variableLocations);
expressionSet.registerExpression(this->valueGradientExpressions[i][j]); expressionSet.registerExpression(expression);
} }
for (int i = 0; i < (int) valueParamDerivExpressions.size(); i++) for (auto& expressions : this->valueParamDerivExpressions)
for (int j = 0; j < (int) valueParamDerivExpressions[i].size(); j++) { for (auto& expression : expressions) {
this->valueParamDerivExpressions[i][j].setVariableLocations(variableLocations); expression.setVariableLocations(variableLocations);
expressionSet.registerExpression(this->valueParamDerivExpressions[i][j]); expressionSet.registerExpression(expression);
} }
for (int i = 0; i < (int) energyExpressions.size(); i++) { for (auto& expression : this->energyExpressions) {
this->energyExpressions[i].setVariableLocations(variableLocations); expression.setVariableLocations(variableLocations);
expressionSet.registerExpression(this->energyExpressions[i]); expressionSet.registerExpression(expression);
} }
for (int i = 0; i < (int) energyDerivExpressions.size(); i++) for (auto& expressions : this->energyDerivExpressions)
for (int j = 0; j < (int) energyDerivExpressions[i].size(); j++) { for (auto& expression : expressions) {
this->energyDerivExpressions[i][j].setVariableLocations(variableLocations); expression.setVariableLocations(variableLocations);
expressionSet.registerExpression(this->energyDerivExpressions[i][j]); expressionSet.registerExpression(expression);
} }
for (int i = 0; i < (int) energyGradientExpressions.size(); i++) for (auto& expressions : this->energyGradientExpressions)
for (int j = 0; j < (int) energyGradientExpressions[i].size(); j++) { for (auto& expression : expressions) {
this->energyGradientExpressions[i][j].setVariableLocations(variableLocations); expression.setVariableLocations(variableLocations);
expressionSet.registerExpression(this->energyGradientExpressions[i][j]); expressionSet.registerExpression(expression);
} }
for (int i = 0; i < (int) energyParamDerivExpressions.size(); i++) for (auto& expressions : this->energyParamDerivExpressions)
for (int j = 0; j < (int) energyParamDerivExpressions[i].size(); j++) { for (auto& expression : expressions) {
this->energyParamDerivExpressions[i][j].setVariableLocations(variableLocations); expression.setVariableLocations(variableLocations);
expressionSet.registerExpression(this->energyParamDerivExpressions[i][j]); expressionSet.registerExpression(expression);
} }
value0.resize(numAtoms); value0.resize(numAtoms);
dEdV.resize(valueNames.size()); dEdV.resize(valueNames.size());
for (int i = 0; i < (int) dEdV.size(); i++) for (auto& v : dEdV)
dEdV[i].resize(numAtoms); v.resize(numAtoms);
dVdX.resize(valueDerivExpressions.size()); dVdX.resize(valueDerivExpressions.size());
dVdY.resize(valueDerivExpressions.size()); dVdY.resize(valueDerivExpressions.size());
dVdZ.resize(valueDerivExpressions.size()); dVdZ.resize(valueDerivExpressions.size());
...@@ -155,8 +155,8 @@ CpuCustomGBForce::CpuCustomGBForce(int numAtoms, const std::vector<std::set<int> ...@@ -155,8 +155,8 @@ CpuCustomGBForce::CpuCustomGBForce(int numAtoms, const std::vector<std::set<int>
} }
CpuCustomGBForce::~CpuCustomGBForce() { CpuCustomGBForce::~CpuCustomGBForce() {
for (int i = 0; i < (int) threadData.size(); i++) for (auto data : threadData)
delete threadData[i]; delete data;
} }
void CpuCustomGBForce::setUseCutoff(float distance, const CpuNeighborList& neighbors) { void CpuCustomGBForce::setUseCutoff(float distance, const CpuNeighborList& neighbors) {
...@@ -256,16 +256,16 @@ void CpuCustomGBForce::threadComputeForce(ThreadPool& threads, int threadIndex) ...@@ -256,16 +256,16 @@ void CpuCustomGBForce::threadComputeForce(ThreadPool& threads, int threadIndex)
ThreadData& data = *threadData[threadIndex]; ThreadData& data = *threadData[threadIndex];
fvec4 boxSize(periodicBoxSize[0], periodicBoxSize[1], periodicBoxSize[2], 0); fvec4 boxSize(periodicBoxSize[0], periodicBoxSize[1], periodicBoxSize[2], 0);
fvec4 invBoxSize((1/periodicBoxSize[0]), (1/periodicBoxSize[1]), (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) for (auto& param : *globalParameters)
data.expressionSet.setVariable(data.expressionSet.getVariableIndex(iter->first), iter->second); data.expressionSet.setVariable(data.expressionSet.getVariableIndex(param.first), param.second);
// Calculate the first computed value. // Calculate the first computed value.
for (int i = 0; i < (int) data.value0.size(); i++) for (auto& v : data.value0)
data.value0[i] = 0.0f; v = 0.0f;
for (int i = 0; i < (int) data.dValue0dParam.size(); i++) for (auto& vals : data.dValue0dParam)
for (int j = 0; j < (int) data.dValue0dParam[i].size(); j++) for (auto& v : vals)
data.dValue0dParam[i][j] = 0.0; v = 0.0f;
if (valueTypes[0] == CustomGBForce::ParticlePair) if (valueTypes[0] == CustomGBForce::ParticlePair)
calculateParticlePairValue(0, data, numberOfAtoms, posq, atomParameters, true, boxSize, invBoxSize); calculateParticlePairValue(0, data, numberOfAtoms, posq, atomParameters, true, boxSize, invBoxSize);
else else
...@@ -291,8 +291,8 @@ void CpuCustomGBForce::threadComputeForce(ThreadPool& threads, int threadIndex) ...@@ -291,8 +291,8 @@ void CpuCustomGBForce::threadComputeForce(ThreadPool& threads, int threadIndex)
int numValues = valueTypes.size(); int numValues = valueTypes.size();
for (int atom = data.firstAtom; atom < data.lastAtom; atom++) { for (int atom = data.firstAtom; atom < data.lastAtom; atom++) {
float sum = 0.0f; float sum = 0.0f;
for (int j = 0; j < (int) threadData.size(); j++) for (auto& data : threadData)
sum += threadData[j]->value0[atom]; sum += data->value0[atom];
values[0][atom] = sum; values[0][atom] = sum;
data.x = posq[4*atom]; data.x = posq[4*atom];
data.y = posq[4*atom+1]; data.y = posq[4*atom+1];
...@@ -320,11 +320,11 @@ void CpuCustomGBForce::threadComputeForce(ThreadPool& threads, int threadIndex) ...@@ -320,11 +320,11 @@ void CpuCustomGBForce::threadComputeForce(ThreadPool& threads, int threadIndex)
// Now calculate the energy and its derivatives. // Now calculate the energy and its derivatives.
for (int i = 0; i < (int) data.dEdV.size(); i++) for (auto& vals : data.dEdV)
for (int j = 0; j < (int) data.dEdV[i].size(); j++) for (auto& v : vals)
data.dEdV[i][j] = 0.0f; v = 0.0f;
for (int i = 0; i < (int) data.energyParamDerivs.size(); i++) for (auto& v : data.energyParamDerivs)
data.energyParamDerivs[i] = 0.0f; v = 0.0f;
for (int termIndex = 0; termIndex < (int) data.energyExpressions.size(); termIndex++) { for (int termIndex = 0; termIndex < (int) data.energyExpressions.size(); termIndex++) {
if (energyTypes[termIndex] == CustomGBForce::SingleParticle) if (energyTypes[termIndex] == CustomGBForce::SingleParticle)
calculateSingleParticleEnergyTerm(termIndex, data, numberOfAtoms, posq, atomParameters, forces, energy); calculateSingleParticleEnergyTerm(termIndex, data, numberOfAtoms, posq, atomParameters, forces, energy);
...@@ -340,8 +340,8 @@ void CpuCustomGBForce::threadComputeForce(ThreadPool& threads, int threadIndex) ...@@ -340,8 +340,8 @@ void CpuCustomGBForce::threadComputeForce(ThreadPool& threads, int threadIndex)
for (int atom = data.firstAtom; atom < data.lastAtom; atom++) { for (int atom = data.firstAtom; atom < data.lastAtom; atom++) {
for (int i = 0; i < (int) dEdV.size(); i++) { for (int i = 0; i < (int) dEdV.size(); i++) {
float sum = 0.0f; float sum = 0.0f;
for (int j = 0; j < (int) threadData.size(); j++) for (auto& data : threadData)
sum += threadData[j]->dEdV[i][atom]; sum += data->dEdV[i][atom];
dEdV[i][atom] = sum; dEdV[i][atom] = sum;
} }
} }
......
...@@ -63,8 +63,8 @@ CpuCustomManyParticleForce::CpuCustomManyParticleForce(const CustomManyParticleF ...@@ -63,8 +63,8 @@ CpuCustomManyParticleForce::CpuCustomManyParticleForce(const CustomManyParticleF
// Delete the custom functions. // Delete the custom functions.
for (map<string, Lepton::CustomFunction*>::iterator iter = functions.begin(); iter != functions.end(); iter++) for (auto& function : functions)
delete iter->second; delete function.second;
// Record exclusions. // Record exclusions.
...@@ -84,8 +84,8 @@ CpuCustomManyParticleForce::CpuCustomManyParticleForce(const CustomManyParticleF ...@@ -84,8 +84,8 @@ CpuCustomManyParticleForce::CpuCustomManyParticleForce(const CustomManyParticleF
CpuCustomManyParticleForce::~CpuCustomManyParticleForce() { CpuCustomManyParticleForce::~CpuCustomManyParticleForce() {
if (neighborList != NULL) if (neighborList != NULL)
delete neighborList; delete neighborList;
for (int i = 0; i < (int) threadData.size(); i++) for (auto data : threadData)
delete threadData[i]; delete data;
} }
void CpuCustomManyParticleForce::calculateIxn(AlignedArray<float>& posq, double** particleParameters, void CpuCustomManyParticleForce::calculateIxn(AlignedArray<float>& posq, double** particleParameters,
...@@ -150,8 +150,8 @@ void CpuCustomManyParticleForce::threadComputeForce(ThreadPool& threads, int thr ...@@ -150,8 +150,8 @@ void CpuCustomManyParticleForce::threadComputeForce(ThreadPool& threads, int thr
float* forces = &(*threadForce)[threadIndex][0]; float* forces = &(*threadForce)[threadIndex][0];
ThreadData& data = *threadData[threadIndex]; ThreadData& data = *threadData[threadIndex];
data.energy = 0; data.energy = 0;
for (map<string, double>::const_iterator iter = globalParameters->begin(); iter != globalParameters->end(); ++iter) for (auto& param : *globalParameters)
data.expressionSet.setVariable(data.expressionSet.getVariableIndex(iter->first), iter->second); data.expressionSet.setVariable(data.expressionSet.getVariableIndex(param.first), param.second);
if (useCutoff) { if (useCutoff) {
// Loop over interactions from the neighbor list. // Loop over interactions from the neighbor list.
...@@ -287,18 +287,12 @@ void CpuCustomManyParticleForce::calculateOneIxn(vector<int>& particleSet, doubl ...@@ -287,18 +287,12 @@ void CpuCustomManyParticleForce::calculateOneIxn(vector<int>& particleSet, doubl
// Compute all of the variables the energy can depend on. // Compute all of the variables the energy can depend on.
for (int i = 0; i < (int) data.particleTerms.size(); i++) { for (auto& term : data.particleTerms)
const ParticleTermInfo& term = data.particleTerms[i];
expressionSet.setVariable(term.variableIndex, posq[4*permutedParticles[term.atom]+term.component]); expressionSet.setVariable(term.variableIndex, posq[4*permutedParticles[term.atom]+term.component]);
} for (auto& term : data.distanceTerms)
for (int i = 0; i < (int) data.distanceTerms.size(); i++) {
const DistanceTermInfo& term = data.distanceTerms[i];
expressionSet.setVariable(term.variableIndex, normDelta[term.delta]); expressionSet.setVariable(term.variableIndex, normDelta[term.delta]);
} for (auto& term : data.angleTerms)
for (int i = 0; i < (int) data.angleTerms.size(); i++) {
const AngleTermInfo& term = data.angleTerms[i];
expressionSet.setVariable(term.variableIndex, computeAngle(delta[term.delta1], delta[term.delta2], norm2Delta[term.delta1], norm2Delta[term.delta2], term.delta1Sign*term.delta2Sign)); 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++) { for (int i = 0; i < (int) data.dihedralTerms.size(); i++) {
const DihedralTermInfo& term = data.dihedralTerms[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])); 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 ...@@ -310,8 +304,7 @@ void CpuCustomManyParticleForce::calculateOneIxn(vector<int>& particleSet, doubl
AlignedArray<fvec4>& f = data.f; AlignedArray<fvec4>& f = data.f;
for (int i = 0; i < numParticlesPerSet; i++) for (int i = 0; i < numParticlesPerSet; i++)
f[i] = fvec4(0.0f); f[i] = fvec4(0.0f);
for (int i = 0; i < (int) data.particleTerms.size(); i++) { for (auto& term : data.particleTerms) {
const ParticleTermInfo& term = data.particleTerms[i];
float temp[4]; float temp[4];
f[term.atom].store(temp); f[term.atom].store(temp);
temp[term.component] -= term.forceExpression.evaluate(); temp[term.component] -= term.forceExpression.evaluate();
...@@ -320,8 +313,7 @@ void CpuCustomManyParticleForce::calculateOneIxn(vector<int>& particleSet, doubl ...@@ -320,8 +313,7 @@ void CpuCustomManyParticleForce::calculateOneIxn(vector<int>& particleSet, doubl
// Apply forces based on distances. // Apply forces based on distances.
for (int i = 0; i < (int) data.distanceTerms.size(); i++) { for (auto& term : data.distanceTerms) {
const DistanceTermInfo& term = data.distanceTerms[i];
float dEdR = (float) (term.forceExpression.evaluate()*term.deltaSign/(normDelta[term.delta])); float dEdR = (float) (term.forceExpression.evaluate()*term.deltaSign/(normDelta[term.delta]));
fvec4 force = -dEdR*delta[term.delta]; fvec4 force = -dEdR*delta[term.delta];
f[term.p1] -= force; f[term.p1] -= force;
...@@ -330,8 +322,7 @@ void CpuCustomManyParticleForce::calculateOneIxn(vector<int>& particleSet, doubl ...@@ -330,8 +322,7 @@ void CpuCustomManyParticleForce::calculateOneIxn(vector<int>& particleSet, doubl
// Apply forces based on angles. // Apply forces based on angles.
for (int i = 0; i < (int) data.angleTerms.size(); i++) { for (auto& term : data.angleTerms) {
const AngleTermInfo& term = data.angleTerms[i];
float dEdTheta = (float) term.forceExpression.evaluate(); float dEdTheta = (float) term.forceExpression.evaluate();
fvec4 thetaCross = cross(delta[term.delta1], delta[term.delta2]); fvec4 thetaCross = cross(delta[term.delta1], delta[term.delta2]);
float lengthThetaCross = sqrtf(dot3(thetaCross, thetaCross)); float lengthThetaCross = sqrtf(dot3(thetaCross, thetaCross));
...@@ -482,20 +473,20 @@ CpuCustomManyParticleForce::ThreadData::ThreadData(const CustomManyParticleForce ...@@ -482,20 +473,20 @@ CpuCustomManyParticleForce::ThreadData::ThreadData(const CustomManyParticleForce
particleParamIndices[i].push_back(expressionSet.getVariableIndex(paramname.str())); particleParamIndices[i].push_back(expressionSet.getVariableIndex(paramname.str()));
} }
} }
for (map<string, vector<int> >::const_iterator iter = dihedrals.begin(); iter != dihedrals.end(); ++iter) for (auto& term : dihedrals)
dihedralTerms.push_back(CpuCustomManyParticleForce::DihedralTermInfo(iter->first, iter->second, energyExpr.differentiate(iter->first).optimize().createCompiledExpression(), *this)); dihedralTerms.push_back(CpuCustomManyParticleForce::DihedralTermInfo(term.first, term.second, energyExpr.differentiate(term.first).optimize().createCompiledExpression(), *this));
for (map<string, vector<int> >::const_iterator iter = distances.begin(); iter != distances.end(); ++iter) for (auto& term : distances)
distanceTerms.push_back(CpuCustomManyParticleForce::DistanceTermInfo(iter->first, iter->second, energyExpr.differentiate(iter->first).optimize().createCompiledExpression(), *this)); distanceTerms.push_back(CpuCustomManyParticleForce::DistanceTermInfo(term.first, term.second, energyExpr.differentiate(term.first).optimize().createCompiledExpression(), *this));
for (map<string, vector<int> >::const_iterator iter = angles.begin(); iter != angles.end(); ++iter) for (auto& term : angles)
angleTerms.push_back(CpuCustomManyParticleForce::AngleTermInfo(iter->first, iter->second, energyExpr.differentiate(iter->first).optimize().createCompiledExpression(), *this)); angleTerms.push_back(CpuCustomManyParticleForce::AngleTermInfo(term.first, term.second, energyExpr.differentiate(term.first).optimize().createCompiledExpression(), *this));
for (int i = 0; i < particleTerms.size(); i++) for (auto& term : particleTerms)
expressionSet.registerExpression(particleTerms[i].forceExpression); expressionSet.registerExpression(term.forceExpression);
for (int i = 0; i < distanceTerms.size(); i++) for (auto& term : distanceTerms)
expressionSet.registerExpression(distanceTerms[i].forceExpression); expressionSet.registerExpression(term.forceExpression);
for (int i = 0; i < angleTerms.size(); i++) for (auto& term : angleTerms)
expressionSet.registerExpression(angleTerms[i].forceExpression); expressionSet.registerExpression(term.forceExpression);
for (int i = 0; i < dihedralTerms.size(); i++) for (auto& term : dihedralTerms)
expressionSet.registerExpression(dihedralTerms[i].forceExpression); expressionSet.registerExpression(term.forceExpression);
int numDeltas = deltaPairs.size(); int numDeltas = deltaPairs.size();
delta.resize(numDeltas); delta.resize(numDeltas);
normDelta.resize(numDeltas); normDelta.resize(numDeltas);
......
...@@ -51,9 +51,9 @@ CpuCustomNonbondedForce::ThreadData::ThreadData(const Lepton::CompiledExpression ...@@ -51,9 +51,9 @@ CpuCustomNonbondedForce::ThreadData::ThreadData(const Lepton::CompiledExpression
this->forceExpression.setVariableLocations(variableLocations); this->forceExpression.setVariableLocations(variableLocations);
expressionSet.registerExpression(this->energyExpression); expressionSet.registerExpression(this->energyExpression);
expressionSet.registerExpression(this->forceExpression); expressionSet.registerExpression(this->forceExpression);
for (int i = 0; i < this->energyParamDerivExpressions.size(); i++) { for (auto& expression : this->energyParamDerivExpressions) {
this->energyParamDerivExpressions[i].setVariableLocations(variableLocations); expression.setVariableLocations(variableLocations);
expressionSet.registerExpression(this->energyParamDerivExpressions[i]); expressionSet.registerExpression(expression);
} }
} }
...@@ -66,8 +66,8 @@ CpuCustomNonbondedForce::CpuCustomNonbondedForce(const Lepton::CompiledExpressio ...@@ -66,8 +66,8 @@ CpuCustomNonbondedForce::CpuCustomNonbondedForce(const Lepton::CompiledExpressio
} }
CpuCustomNonbondedForce::~CpuCustomNonbondedForce() { CpuCustomNonbondedForce::~CpuCustomNonbondedForce() {
for (int i = 0; i < (int) threadData.size(); i++) for (auto data : threadData)
delete threadData[i]; delete data;
} }
void CpuCustomNonbondedForce::setUseCutoff(double distance, const CpuNeighborList& neighbors) { void CpuCustomNonbondedForce::setUseCutoff(double distance, const CpuNeighborList& neighbors) {
...@@ -78,9 +78,9 @@ void CpuCustomNonbondedForce::setUseCutoff(double distance, const CpuNeighborLis ...@@ -78,9 +78,9 @@ void CpuCustomNonbondedForce::setUseCutoff(double distance, const CpuNeighborLis
void CpuCustomNonbondedForce::setInteractionGroups(const vector<pair<set<int>, set<int> > >& groups) { void CpuCustomNonbondedForce::setInteractionGroups(const vector<pair<set<int>, set<int> > >& groups) {
useInteractionGroups = true; useInteractionGroups = true;
for (int group = 0; group < (int) groups.size(); group++) { for (auto& group : groups) {
const set<int>& set1 = groups[group].first; const set<int>& set1 = group.first;
const set<int>& set2 = groups[group].second; const set<int>& set2 = group.second;
for (set<int>::const_iterator atom1 = set1.begin(); atom1 != set1.end(); ++atom1) { for (set<int>::const_iterator atom1 = set1.begin(); atom1 != set1.end(); ++atom1) {
for (set<int>::const_iterator atom2 = set2.begin(); atom2 != set2.end(); ++atom2) { for (set<int>::const_iterator atom2 = set2.begin(); atom2 != set2.end(); ++atom2) {
if (*atom1 == *atom2 || exclusions[*atom1].find(*atom2) != exclusions[*atom1].end()) if (*atom1 == *atom2 || exclusions[*atom1].find(*atom2) != exclusions[*atom1].end())
...@@ -167,10 +167,10 @@ void CpuCustomNonbondedForce::threadComputeForce(ThreadPool& threads, int thread ...@@ -167,10 +167,10 @@ void CpuCustomNonbondedForce::threadComputeForce(ThreadPool& threads, int thread
double& energy = threadEnergy[threadIndex]; double& energy = threadEnergy[threadIndex];
float* forces = &(*threadForce)[threadIndex][0]; float* forces = &(*threadForce)[threadIndex][0];
ThreadData& data = *threadData[threadIndex]; ThreadData& data = *threadData[threadIndex];
for (map<string, double>::const_iterator iter = globalParameters->begin(); iter != globalParameters->end(); ++iter) for (auto& param : *globalParameters)
data.expressionSet.setVariable(data.expressionSet.getVariableIndex(iter->first), iter->second); data.expressionSet.setVariable(data.expressionSet.getVariableIndex(param.first), param.second);
for (int i = 0; i < data.energyParamDerivs.size(); i++) for (auto& deriv : data.energyParamDerivs)
data.energyParamDerivs[i] = 0.0; deriv = 0.0;
fvec4 boxSize(periodicBoxVectors[0][0], periodicBoxVectors[1][1], periodicBoxVectors[2][2], 0); fvec4 boxSize(periodicBoxVectors[0][0], periodicBoxVectors[1][1], periodicBoxVectors[2][2], 0);
fvec4 invBoxSize(recipBoxSize[0], recipBoxSize[1], recipBoxSize[2], 0); fvec4 invBoxSize(recipBoxSize[0], recipBoxSize[1], recipBoxSize[2], 0);
if (useInteractionGroups) { if (useInteractionGroups) {
......
...@@ -98,8 +98,8 @@ static void validateVariables(const Lepton::ExpressionTreeNode& node, const set< ...@@ -98,8 +98,8 @@ static void validateVariables(const Lepton::ExpressionTreeNode& node, const set<
const Lepton::Operation& op = node.getOperation(); const Lepton::Operation& op = node.getOperation();
if (op.getId() == Lepton::Operation::VARIABLE && variables.find(op.getName()) == variables.end()) if (op.getId() == Lepton::Operation::VARIABLE && variables.find(op.getName()) == variables.end())
throw OpenMMException("Unknown variable in expression: "+op.getName()); throw OpenMMException("Unknown variable in expression: "+op.getName());
for (int i = 0; i < (int) node.getChildren().size(); i++) for (auto& child : node.getChildren())
validateVariables(node.getChildren()[i], variables); validateVariables(child, variables);
} }
/** /**
...@@ -867,8 +867,8 @@ void CpuCalcCustomNonbondedForceKernel::initialize(const System& system, const C ...@@ -867,8 +867,8 @@ void CpuCalcCustomNonbondedForceKernel::initialize(const System& system, const C
// Delete the custom functions. // Delete the custom functions.
for (map<string, Lepton::CustomFunction*>::iterator iter = functions.begin(); iter != functions.end(); iter++) for (auto& function : functions)
delete iter->second; delete function.second;
// Record information for the long range correction. // Record information for the long range correction.
...@@ -909,11 +909,11 @@ double CpuCalcCustomNonbondedForceKernel::execute(ContextImpl& context, bool inc ...@@ -909,11 +909,11 @@ double CpuCalcCustomNonbondedForceKernel::execute(ContextImpl& context, bool inc
nonbonded->setPeriodic(boxVectors); nonbonded->setPeriodic(boxVectors);
} }
bool globalParamsChanged = false; bool globalParamsChanged = false;
for (int i = 0; i < (int) globalParameterNames.size(); i++) { for (auto& name : globalParameterNames) {
double value = context.getParameter(globalParameterNames[i]); double value = context.getParameter(name);
if (globalParamValues[globalParameterNames[i]] != value) if (globalParamValues[name] != value)
globalParamsChanged = true; globalParamsChanged = true;
globalParamValues[globalParameterNames[i]] = value; globalParamValues[name] = value;
} }
if (useSwitchingFunction) if (useSwitchingFunction)
nonbonded->setUseSwitchingFunction(switchingDistance); nonbonded->setUseSwitchingFunction(switchingDistance);
...@@ -1155,8 +1155,8 @@ void CpuCalcCustomGBForceKernel::initialize(const System& system, const CustomGB ...@@ -1155,8 +1155,8 @@ void CpuCalcCustomGBForceKernel::initialize(const System& system, const CustomGB
// Delete the custom functions. // Delete the custom functions.
for (map<string, Lepton::CustomFunction*>::iterator iter = functions.begin(); iter != functions.end(); iter++) for (auto& function : functions)
delete iter->second; delete function.second;
ixn = new CpuCustomGBForce(numParticles, exclusions, valueExpressions, valueDerivExpressions, valueGradientExpressions, valueParamDerivExpressions, ixn = new CpuCustomGBForce(numParticles, exclusions, valueExpressions, valueDerivExpressions, valueGradientExpressions, valueParamDerivExpressions,
valueNames, valueTypes, energyExpressions, energyDerivExpressions, energyGradientExpressions, energyParamDerivExpressions, energyTypes, valueNames, valueTypes, energyExpressions, energyDerivExpressions, energyGradientExpressions, energyParamDerivExpressions, energyTypes,
particleParameterNames, data.threads); particleParameterNames, data.threads);
...@@ -1174,8 +1174,8 @@ double CpuCalcCustomGBForceKernel::execute(ContextImpl& context, bool includeFor ...@@ -1174,8 +1174,8 @@ double CpuCalcCustomGBForceKernel::execute(ContextImpl& context, bool includeFor
ixn->setUseCutoff(nonbondedCutoff, *data.neighborList); ixn->setUseCutoff(nonbondedCutoff, *data.neighborList);
} }
map<string, double> globalParameters; map<string, double> globalParameters;
for (int i = 0; i < (int) globalParameterNames.size(); i++) for (auto& name : globalParameterNames)
globalParameters[globalParameterNames[i]] = context.getParameter(globalParameterNames[i]); globalParameters[name] = context.getParameter(name);
vector<double> energyParamDerivValues(energyParamDerivNames.size()+1, 0.0); vector<double> energyParamDerivValues(energyParamDerivNames.size()+1, 0.0);
ixn->calculateIxn(numParticles, &data.posq[0], particleParamArray, globalParameters, data.threadForce, includeForces, includeEnergy, energy, &energyParamDerivValues[0]); ixn->calculateIxn(numParticles, &data.posq[0], particleParamArray, globalParameters, data.threadForce, includeForces, includeEnergy, energy, &energyParamDerivValues[0]);
map<string, double>& energyParamDerivs = extractEnergyParameterDerivatives(context); map<string, double>& energyParamDerivs = extractEnergyParameterDerivatives(context);
...@@ -1236,8 +1236,8 @@ void CpuCalcCustomManyParticleForceKernel::initialize(const System& system, cons ...@@ -1236,8 +1236,8 @@ void CpuCalcCustomManyParticleForceKernel::initialize(const System& system, cons
double CpuCalcCustomManyParticleForceKernel::execute(ContextImpl& context, bool includeForces, bool includeEnergy) { double CpuCalcCustomManyParticleForceKernel::execute(ContextImpl& context, bool includeForces, bool includeEnergy) {
map<string, double> globalParameters; map<string, double> globalParameters;
for (int i = 0; i < (int) globalParameterNames.size(); i++) for (auto& name : globalParameterNames)
globalParameters[globalParameterNames[i]] = context.getParameter(globalParameterNames[i]); globalParameters[name] = context.getParameter(name);
if (nonbondedMethod == CutoffPeriodic) { if (nonbondedMethod == CutoffPeriodic) {
Vec3* boxVectors = extractBoxVectors(context); Vec3* boxVectors = extractBoxVectors(context);
double minAllowedSize = 2*cutoffDistance; double minAllowedSize = 2*cutoffDistance;
......
...@@ -577,10 +577,10 @@ void CpuNeighborList::threadComputeNeighborList(ThreadPool& threads, int threadI ...@@ -577,10 +577,10 @@ void CpuNeighborList::threadComputeNeighborList(ThreadPool& threads, int threadI
for (int j = 0; j < atomsInBlock; j++) { for (int j = 0; j < atomsInBlock; j++) {
const set<int>& atomExclusions = (*exclusions)[sortedAtoms[firstIndex+j]]; const set<int>& atomExclusions = (*exclusions)[sortedAtoms[firstIndex+j]];
char mask = 1<<j; char mask = 1<<j;
for (set<int>::const_iterator iter = atomExclusions.begin(); iter != atomExclusions.end(); ++iter) { for (int exclusion : atomExclusions) {
map<int, char>::iterator thisAtomFlags = atomFlags.find(*iter); map<int, char>::iterator thisAtomFlags = atomFlags.find(exclusion);
if (thisAtomFlags == atomFlags.end()) if (thisAtomFlags == atomFlags.end())
atomFlags[*iter] = mask; atomFlags[exclusion] = mask;
else else
thisAtomFlags->second |= mask; thisAtomFlags->second |= mask;
} }
......
...@@ -447,9 +447,9 @@ void CpuNonbondedForce::threadComputeDirect(ThreadPool& threads, int threadIndex ...@@ -447,9 +447,9 @@ void CpuNonbondedForce::threadComputeDirect(ThreadPool& threads, int threadIndex
for (int i = start; i < end; i++) { for (int i = start; i < end; i++) {
fvec4 posI((float) atomCoordinates[i][0], (float) atomCoordinates[i][1], (float) atomCoordinates[i][2], 0.0f); 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]); float scaledChargeI = (float) (ONE_4PI_EPS0*posq[4*i+3]);
for (set<int>::const_iterator iter = exclusions[i].begin(); iter != exclusions[i].end(); ++iter) { for (int excluded : exclusions[i]) {
if (*iter > i) { if (excluded > i) {
int j = *iter; int j = excluded;
fvec4 deltaR; fvec4 deltaR;
fvec4 posJ((float) atomCoordinates[j][0], (float) atomCoordinates[j][1], (float) atomCoordinates[j][2], 0.0f); fvec4 posJ((float) atomCoordinates[j][0], (float) atomCoordinates[j][1], (float) atomCoordinates[j][2], 0.0f);
float r2; float r2;
......
...@@ -34,8 +34,8 @@ CpuRandom::CpuRandom() : hasInitialized(false) { ...@@ -34,8 +34,8 @@ CpuRandom::CpuRandom() : hasInitialized(false) {
} }
CpuRandom::~CpuRandom() { CpuRandom::~CpuRandom() {
for (int i = 0; i < (int) threadRandom.size(); i++) for (auto random : threadRandom)
delete threadRandom[i]; delete random;
} }
void CpuRandom::initialize(int seed, int numThreads) { void CpuRandom::initialize(int seed, int numThreads) {
......
...@@ -56,8 +56,8 @@ CpuSETTLE::CpuSETTLE(const System& system, const ReferenceSETTLEAlgorithm& settl ...@@ -56,8 +56,8 @@ CpuSETTLE::CpuSETTLE(const System& system, const ReferenceSETTLEAlgorithm& settl
} }
CpuSETTLE::~CpuSETTLE() { CpuSETTLE::~CpuSETTLE() {
for (int i = 0; i < (int) threadSettle.size(); i++) for (auto settle : threadSettle)
delete threadSettle[i]; delete settle;
} }
void CpuSETTLE::apply(vector<OpenMM::Vec3>& atomCoordinates, vector<OpenMM::Vec3>& atomCoordinatesP, vector<double>& inverseMasses, double tolerance) { void CpuSETTLE::apply(vector<OpenMM::Vec3>& atomCoordinates, vector<OpenMM::Vec3>& atomCoordinatesP, vector<double>& inverseMasses, double tolerance) {
......
...@@ -385,14 +385,14 @@ CudaContext::CudaContext(const System& system, int deviceIndex, bool useBlocking ...@@ -385,14 +385,14 @@ CudaContext::CudaContext(const System& system, int deviceIndex, bool useBlocking
CudaContext::~CudaContext() { CudaContext::~CudaContext() {
setAsCurrent(); setAsCurrent();
for (int i = 0; i < (int) forces.size(); i++) for (auto force : forces)
delete forces[i]; delete force;
for (int i = 0; i < (int) reorderListeners.size(); i++) for (auto listener : reorderListeners)
delete reorderListeners[i]; delete listener;
for (int i = 0; i < (int) preComputations.size(); i++) for (auto computation : preComputations)
delete preComputations[i]; delete computation;
for (int i = 0; i < (int) postComputations.size(); i++) for (auto computation : postComputations)
delete postComputations[i]; delete computation;
if (pinnedBuffer != NULL) if (pinnedBuffer != NULL)
cuMemFreeHost(pinnedBuffer); cuMemFreeHost(pinnedBuffer);
if (posq != NULL) if (posq != NULL)
...@@ -498,17 +498,17 @@ string CudaContext::replaceStrings(const string& input, const std::map<std::stri ...@@ -498,17 +498,17 @@ string CudaContext::replaceStrings(const string& input, const std::map<std::stri
symbolChars.insert(c); symbolChars.insert(c);
} }
string result = input; string result = input;
for (map<string, string>::const_iterator iter = replacements.begin(); iter != replacements.end(); iter++) { for (auto& pair : replacements) {
int index = 0; int index = 0;
int size = iter->first.size(); int size = pair.first.size();
do { do {
index = result.find(iter->first, index); index = result.find(pair.first, index);
if (index != result.npos) { 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())) { 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. // We have found a complete symbol, not part of a longer symbol.
result.replace(index, size, iter->second); result.replace(index, size, pair.second);
index += iter->second.size(); index += pair.second.size();
} }
else else
index++; index++;
...@@ -528,10 +528,10 @@ CUmodule CudaContext::createModule(const string source, const map<string, string ...@@ -528,10 +528,10 @@ CUmodule CudaContext::createModule(const string source, const map<string, string
stringstream src; stringstream src;
if (!options.empty()) if (!options.empty())
src << "// Compilation Options: " << options << endl << endl; src << "// Compilation Options: " << options << endl << endl;
for (map<string, string>::const_iterator iter = compilationDefines.begin(); iter != compilationDefines.end(); ++iter) { for (auto& pair : compilationDefines) {
src << "#define " << iter->first; src << "#define " << pair.first;
if (!iter->second.empty()) if (!pair.second.empty())
src << " " << iter->second; src << " " << pair.second;
src << endl; src << endl;
} }
if (!compilationDefines.empty()) if (!compilationDefines.empty())
...@@ -561,10 +561,10 @@ CUmodule CudaContext::createModule(const string source, const map<string, string ...@@ -561,10 +561,10 @@ CUmodule CudaContext::createModule(const string source, const map<string, string
src << "typedef float4 mixed4;\n"; src << "typedef float4 mixed4;\n";
} }
src << "typedef unsigned int tileflags;\n"; src << "typedef unsigned int tileflags;\n";
for (map<string, string>::const_iterator iter = defines.begin(); iter != defines.end(); ++iter) { for (auto& pair : defines) {
src << "#define " << iter->first; src << "#define " << pair.first;
if (!iter->second.empty()) if (!pair.second.empty())
src << " " << iter->second; src << " " << pair.second;
src << endl; src << endl;
} }
if (!defines.empty()) if (!defines.empty())
...@@ -966,10 +966,10 @@ void CudaContext::findMoleculeGroups() { ...@@ -966,10 +966,10 @@ void CudaContext::findMoleculeGroups() {
atomBonds[particle1].push_back(particle2); atomBonds[particle1].push_back(particle2);
atomBonds[particle2].push_back(particle1); atomBonds[particle2].push_back(particle1);
} }
for (int i = 0; i < (int) forces.size(); i++) { for (auto force : forces) {
for (int j = 0; j < forces[i]->getNumParticleGroups(); j++) { for (int j = 0; j < force->getNumParticleGroups(); j++) {
vector<int> particles; vector<int> particles;
forces[i]->getParticlesInGroup(j, particles); force->getParticlesInGroup(j, particles);
for (int k = 0; k < (int) particles.size(); k++) for (int k = 0; k < (int) particles.size(); k++)
for (int m = 0; m < (int) particles.size(); m++) for (int m = 0; m < (int) particles.size(); m++)
if (k != m) if (k != m)
...@@ -1187,8 +1187,8 @@ bool CudaContext::invalidateMolecules(CudaForceInfo* force) { ...@@ -1187,8 +1187,8 @@ bool CudaContext::invalidateMolecules(CudaForceInfo* force) {
} }
atomIndexDevice->upload(atomIndex); atomIndexDevice->upload(atomIndex);
findMoleculeGroups(); findMoleculeGroups();
for (int i = 0; i < (int) reorderListeners.size(); i++) for (auto listener : reorderListeners)
reorderListeners[i]->execute(); listener->execute();
reorderAtoms(); reorderAtoms();
return true; return true;
} }
...@@ -1250,10 +1250,9 @@ void CudaContext::reorderAtomsImpl() { ...@@ -1250,10 +1250,9 @@ void CudaContext::reorderAtomsImpl() {
vector<Real4> newPosqCorrection(paddedNumAtoms); vector<Real4> newPosqCorrection(paddedNumAtoms);
vector<Mixed4> newVelm(paddedNumAtoms); vector<Mixed4> newVelm(paddedNumAtoms);
vector<int4> newCellOffsets(numAtoms); vector<int4> newCellOffsets(numAtoms);
for (int group = 0; group < (int) moleculeGroups.size(); group++) { for (auto& mol : moleculeGroups) {
// Find the center of each molecule. // Find the center of each molecule.
MoleculeGroup& mol = moleculeGroups[group];
int numMolecules = mol.offsets.size(); int numMolecules = mol.offsets.size();
vector<int>& atoms = mol.atoms; vector<int>& atoms = mol.atoms;
vector<Real4> molPos(numMolecules); vector<Real4> molPos(numMolecules);
...@@ -1347,9 +1346,9 @@ void CudaContext::reorderAtomsImpl() { ...@@ -1347,9 +1346,9 @@ void CudaContext::reorderAtomsImpl() {
// Reorder the atoms. // Reorder the atoms.
for (int i = 0; i < numMolecules; i++) { for (int i = 0; i < numMolecules; i++) {
for (int j = 0; j < (int)atoms.size(); j++) { for (int atom : atoms) {
int oldIndex = mol.offsets[molBins[i].second]+atoms[j]; int oldIndex = mol.offsets[molBins[i].second]+atom;
int newIndex = mol.offsets[i]+atoms[j]; int newIndex = mol.offsets[i]+atom;
originalIndex[newIndex] = atomIndex[oldIndex]; originalIndex[newIndex] = atomIndex[oldIndex];
newPosq[newIndex] = oldPosq[oldIndex]; newPosq[newIndex] = oldPosq[oldIndex];
if (useMixedPrecision) if (useMixedPrecision)
...@@ -1371,8 +1370,8 @@ void CudaContext::reorderAtomsImpl() { ...@@ -1371,8 +1370,8 @@ void CudaContext::reorderAtomsImpl() {
posqCorrection->upload(newPosqCorrection); posqCorrection->upload(newPosqCorrection);
velm->upload(newVelm); velm->upload(newVelm);
atomIndexDevice->upload(atomIndex); atomIndexDevice->upload(atomIndex);
for (int i = 0; i < (int) reorderListeners.size(); i++) for (auto listener : reorderListeners)
reorderListeners[i]->execute(); listener->execute();
} }
void CudaContext::addReorderListener(ReorderListener* listener) { void CudaContext::addReorderListener(ReorderListener* listener) {
......
...@@ -456,12 +456,12 @@ void CudaExpressionUtilities::processExpression(stringstream& out, const Express ...@@ -456,12 +456,12 @@ void CudaExpressionUtilities::processExpression(stringstream& out, const Express
vector<bool> hasAssigned(powers.size(), false); vector<bool> hasAssigned(powers.size(), false);
exponents.push_back((int) fabs(exponent)); exponents.push_back((int) fabs(exponent));
names.push_back(name); names.push_back(name);
for (map<int, const ExpressionTreeNode*>::const_iterator iter = powers.begin(); iter != powers.end(); ++iter) { for (auto& power : powers) {
if (iter->first != exponent) { if (power.first != exponent) {
exponents.push_back(iter->first >= 0 ? iter->first : -iter->first); exponents.push_back(power.first >= 0 ? power.first : -power.first);
string name2 = prefix+context.intToString(temps.size()); string name2 = prefix+context.intToString(temps.size());
names.push_back(name2); 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"; out << tempType << " " << name2 << " = 0.0f;\n";
} }
} }
......
This diff is collapsed.
...@@ -184,8 +184,7 @@ void OpenCLBondedUtilities::initialize(const System& system) { ...@@ -184,8 +184,7 @@ void OpenCLBondedUtilities::initialize(const System& system) {
// Create the kernels. // Create the kernels.
for (vector<vector<int> >::const_iterator iter = forceSets.begin(); iter != forceSets.end(); ++iter) { for (auto& set : forceSets) {
const vector<int>& set = *iter;
int setSize = set.size(); int setSize = set.size();
stringstream s; stringstream s;
s<<"#ifdef SUPPORTS_64_BIT_ATOMICS\n"; s<<"#ifdef SUPPORTS_64_BIT_ATOMICS\n";
......
...@@ -6,7 +6,7 @@ ...@@ -6,7 +6,7 @@
* Biological Structures at Stanford, funded under the NIH Roadmap for * * Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. * * Medical Research, grant U54 GM072970. See https://simtk.org. *
* * * *
* Portions copyright (c) 2009-2016 Stanford University and the Authors. * * Portions copyright (c) 2009-2017 Stanford University and the Authors. *
* Authors: Peter Eastman * * Authors: Peter Eastman *
* Contributors: * * Contributors: *
* * * *
...@@ -318,8 +318,8 @@ OpenCLContext::OpenCLContext(const System& system, int platformIndex, int device ...@@ -318,8 +318,8 @@ OpenCLContext::OpenCLContext(const System& system, int platformIndex, int device
OpenCLArray valuesArray(*this, 20, sizeof(mm_float8), "values"); OpenCLArray valuesArray(*this, 20, sizeof(mm_float8), "values");
vector<mm_float8> values(valuesArray.getSize()); vector<mm_float8> values(valuesArray.getSize());
float nextValue = 1e-4f; float nextValue = 1e-4f;
for (int i = 0; i < (int) values.size(); ++i) { for (auto& val : values) {
values[i].s0 = nextValue; val.s0 = nextValue;
nextValue *= (float) M_PI; nextValue *= (float) M_PI;
} }
valuesArray.upload(values); valuesArray.upload(values);
...@@ -328,14 +328,14 @@ OpenCLContext::OpenCLContext(const System& system, int platformIndex, int device ...@@ -328,14 +328,14 @@ OpenCLContext::OpenCLContext(const System& system, int platformIndex, int device
executeKernel(accuracyKernel, values.size()); executeKernel(accuracyKernel, values.size());
valuesArray.download(values); valuesArray.download(values);
double maxSqrtError = 0.0, maxRsqrtError = 0.0, maxRecipError = 0.0, maxExpError = 0.0, maxLogError = 0.0; double maxSqrtError = 0.0, maxRsqrtError = 0.0, maxRecipError = 0.0, maxExpError = 0.0, maxLogError = 0.0;
for (int i = 0; i < (int) values.size(); ++i) { for (auto& val : values) {
double v = values[i].s0; double v = val.s0;
double correctSqrt = sqrt(v); double correctSqrt = sqrt(v);
maxSqrtError = max(maxSqrtError, fabs(correctSqrt-values[i].s1)/correctSqrt); maxSqrtError = max(maxSqrtError, fabs(correctSqrt-val.s1)/correctSqrt);
maxRsqrtError = max(maxRsqrtError, fabs(1.0/correctSqrt-values[i].s2)*correctSqrt); maxRsqrtError = max(maxRsqrtError, fabs(1.0/correctSqrt-val.s2)*correctSqrt);
maxRecipError = max(maxRecipError, fabs(1.0/v-values[i].s3)/values[i].s3); maxRecipError = max(maxRecipError, fabs(1.0/v-val.s3)/val.s3);
maxExpError = max(maxExpError, fabs(exp(v)-values[i].s4)/values[i].s4); maxExpError = max(maxExpError, fabs(exp(v)-val.s4)/val.s4);
maxLogError = max(maxLogError, fabs(log(v)-values[i].s5)/values[i].s5); maxLogError = max(maxLogError, fabs(log(v)-val.s5)/val.s5);
} }
compilationDefines["SQRT"] = (maxSqrtError < 1e-6) ? "native_sqrt" : "sqrt"; compilationDefines["SQRT"] = (maxSqrtError < 1e-6) ? "native_sqrt" : "sqrt";
compilationDefines["RSQRT"] = (maxRsqrtError < 1e-6) ? "native_rsqrt" : "rsqrt"; compilationDefines["RSQRT"] = (maxRsqrtError < 1e-6) ? "native_rsqrt" : "rsqrt";
...@@ -412,14 +412,14 @@ OpenCLContext::OpenCLContext(const System& system, int platformIndex, int device ...@@ -412,14 +412,14 @@ OpenCLContext::OpenCLContext(const System& system, int platformIndex, int device
} }
OpenCLContext::~OpenCLContext() { OpenCLContext::~OpenCLContext() {
for (int i = 0; i < (int) forces.size(); i++) for (auto force : forces)
delete forces[i]; delete force;
for (int i = 0; i < (int) reorderListeners.size(); i++) for (auto listener : reorderListeners)
delete reorderListeners[i]; delete listener;
for (int i = 0; i < (int) preComputations.size(); i++) for (auto computation : preComputations)
delete preComputations[i]; delete computation;
for (int i = 0; i < (int) postComputations.size(); i++) for (auto computation : postComputations)
delete postComputations[i]; delete computation;
if (pinnedBuffer != NULL) if (pinnedBuffer != NULL)
delete pinnedBuffer; delete pinnedBuffer;
if (posq != NULL) if (posq != NULL)
...@@ -458,8 +458,8 @@ void OpenCLContext::initialize() { ...@@ -458,8 +458,8 @@ void OpenCLContext::initialize() {
bonded->initialize(system); bonded->initialize(system);
numForceBuffers = platformData.contexts.size(); numForceBuffers = platformData.contexts.size();
numForceBuffers = std::max(numForceBuffers, bonded->getNumForceBuffers()); numForceBuffers = std::max(numForceBuffers, bonded->getNumForceBuffers());
for (int i = 0; i < (int) forces.size(); i++) for (auto force : forces)
numForceBuffers = std::max(numForceBuffers, forces[i]->getRequiredForceBuffers()); numForceBuffers = std::max(numForceBuffers, force->getRequiredForceBuffers());
int energyBufferSize = max(numThreadBlocks*ThreadBlockSize, nonbonded->getNumEnergyBuffers()); int energyBufferSize = max(numThreadBlocks*ThreadBlockSize, nonbonded->getNumEnergyBuffers());
if (useDoublePrecision) { if (useDoublePrecision) {
forceBuffers = OpenCLArray::create<mm_double4>(*this, paddedNumAtoms*numForceBuffers, "forceBuffers"); forceBuffers = OpenCLArray::create<mm_double4>(*this, paddedNumAtoms*numForceBuffers, "forceBuffers");
...@@ -525,17 +525,17 @@ string OpenCLContext::replaceStrings(const string& input, const std::map<std::st ...@@ -525,17 +525,17 @@ string OpenCLContext::replaceStrings(const string& input, const std::map<std::st
symbolChars.insert(c); symbolChars.insert(c);
} }
string result = input; string result = input;
for (map<string, string>::const_iterator iter = replacements.begin(); iter != replacements.end(); iter++) { for (auto& pair : replacements) {
int index = 0; int index = 0;
int size = iter->first.size(); int size = pair.first.size();
do { do {
index = result.find(iter->first, index); index = result.find(pair.first, index);
if (index != result.npos) { 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())) { 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. // We have found a complete symbol, not part of a longer symbol.
result.replace(index, size, iter->second); result.replace(index, size, pair.second);
index += iter->second.size(); index += pair.second.size();
} }
else else
index++; index++;
...@@ -554,10 +554,10 @@ cl::Program OpenCLContext::createProgram(const string source, const map<string, ...@@ -554,10 +554,10 @@ cl::Program OpenCLContext::createProgram(const string source, const map<string,
stringstream src; stringstream src;
if (!options.empty()) if (!options.empty())
src << "// Compilation Options: " << options << endl << endl; src << "// Compilation Options: " << options << endl << endl;
for (map<string, string>::const_iterator iter = compilationDefines.begin(); iter != compilationDefines.end(); ++iter) { for (auto& pair : compilationDefines) {
src << "#define " << iter->first; src << "#define " << pair.first;
if (!iter->second.empty()) if (!pair.second.empty())
src << " " << iter->second; src << " " << pair.second;
src << endl; src << endl;
} }
if (!compilationDefines.empty()) if (!compilationDefines.empty())
...@@ -588,10 +588,10 @@ cl::Program OpenCLContext::createProgram(const string source, const map<string, ...@@ -588,10 +588,10 @@ cl::Program OpenCLContext::createProgram(const string source, const map<string,
src << "typedef float3 mixed3;\n"; src << "typedef float3 mixed3;\n";
src << "typedef float4 mixed4;\n"; src << "typedef float4 mixed4;\n";
} }
for (map<string, string>::const_iterator iter = defines.begin(); iter != defines.end(); ++iter) { for (auto& pair : defines) {
src << "#define " << iter->first; src << "#define " << pair.first;
if (!iter->second.empty()) if (!pair.second.empty())
src << " " << iter->second; src << " " << pair.second;
src << endl; src << endl;
} }
if (!defines.empty()) if (!defines.empty())
...@@ -856,10 +856,10 @@ void OpenCLContext::findMoleculeGroups() { ...@@ -856,10 +856,10 @@ void OpenCLContext::findMoleculeGroups() {
atomBonds[particle1].push_back(particle2); atomBonds[particle1].push_back(particle2);
atomBonds[particle2].push_back(particle1); atomBonds[particle2].push_back(particle1);
} }
for (int i = 0; i < (int) forces.size(); i++) { for (auto force : forces) {
for (int j = 0; j < forces[i]->getNumParticleGroups(); j++) { for (int j = 0; j < force->getNumParticleGroups(); j++) {
vector<int> particles; vector<int> particles;
forces[i]->getParticlesInGroup(j, particles); force->getParticlesInGroup(j, particles);
for (int k = 0; k < (int) particles.size(); k++) for (int k = 0; k < (int) particles.size(); k++)
for (int m = 0; m < (int) particles.size(); m++) for (int m = 0; m < (int) particles.size(); m++)
if (k != m) if (k != m)
...@@ -1076,8 +1076,8 @@ bool OpenCLContext::invalidateMolecules(OpenCLForceInfo* force) { ...@@ -1076,8 +1076,8 @@ bool OpenCLContext::invalidateMolecules(OpenCLForceInfo* force) {
} }
atomIndexDevice->upload(atomIndex); atomIndexDevice->upload(atomIndex);
findMoleculeGroups(); findMoleculeGroups();
for (int i = 0; i < (int) reorderListeners.size(); i++) for (auto listener : reorderListeners)
reorderListeners[i]->execute(); listener->execute();
reorderAtoms(); reorderAtoms();
return true; return true;
} }
...@@ -1138,10 +1138,9 @@ void OpenCLContext::reorderAtomsImpl() { ...@@ -1138,10 +1138,9 @@ void OpenCLContext::reorderAtomsImpl() {
vector<Real4> newPosqCorrection(paddedNumAtoms, Real4(0,0,0,0)); vector<Real4> newPosqCorrection(paddedNumAtoms, Real4(0,0,0,0));
vector<Mixed4> newVelm(paddedNumAtoms, Mixed4(0,0,0,0)); vector<Mixed4> newVelm(paddedNumAtoms, Mixed4(0,0,0,0));
vector<mm_int4> newCellOffsets(numAtoms); vector<mm_int4> newCellOffsets(numAtoms);
for (int group = 0; group < (int) moleculeGroups.size(); group++) { for (auto& mol : moleculeGroups) {
// Find the center of each molecule. // Find the center of each molecule.
MoleculeGroup& mol = moleculeGroups[group];
int numMolecules = mol.offsets.size(); int numMolecules = mol.offsets.size();
vector<int>& atoms = mol.atoms; vector<int>& atoms = mol.atoms;
vector<Real4> molPos(numMolecules); vector<Real4> molPos(numMolecules);
...@@ -1235,9 +1234,9 @@ void OpenCLContext::reorderAtomsImpl() { ...@@ -1235,9 +1234,9 @@ void OpenCLContext::reorderAtomsImpl() {
// Reorder the atoms. // Reorder the atoms.
for (int i = 0; i < numMolecules; i++) { for (int i = 0; i < numMolecules; i++) {
for (int j = 0; j < (int)atoms.size(); j++) { for (int atom : atoms) {
int oldIndex = mol.offsets[molBins[i].second]+atoms[j]; int oldIndex = mol.offsets[molBins[i].second]+atom;
int newIndex = mol.offsets[i]+atoms[j]; int newIndex = mol.offsets[i]+atom;
originalIndex[newIndex] = atomIndex[oldIndex]; originalIndex[newIndex] = atomIndex[oldIndex];
newPosq[newIndex] = oldPosq[oldIndex]; newPosq[newIndex] = oldPosq[oldIndex];
if (useMixedPrecision) if (useMixedPrecision)
...@@ -1259,8 +1258,8 @@ void OpenCLContext::reorderAtomsImpl() { ...@@ -1259,8 +1258,8 @@ void OpenCLContext::reorderAtomsImpl() {
posqCorrection->upload(newPosqCorrection); posqCorrection->upload(newPosqCorrection);
velm->upload(newVelm); velm->upload(newVelm);
atomIndexDevice->upload(atomIndex); atomIndexDevice->upload(atomIndex);
for (int i = 0; i < (int) reorderListeners.size(); i++) for (auto listener : reorderListeners)
reorderListeners[i]->execute(); listener->execute();
} }
void OpenCLContext::addReorderListener(ReorderListener* listener) { void OpenCLContext::addReorderListener(ReorderListener* listener) {
......
...@@ -448,12 +448,12 @@ void OpenCLExpressionUtilities::processExpression(stringstream& out, const Expre ...@@ -448,12 +448,12 @@ void OpenCLExpressionUtilities::processExpression(stringstream& out, const Expre
vector<bool> hasAssigned(powers.size(), false); vector<bool> hasAssigned(powers.size(), false);
exponents.push_back((int) fabs(exponent)); exponents.push_back((int) fabs(exponent));
names.push_back(name); names.push_back(name);
for (map<int, const ExpressionTreeNode*>::const_iterator iter = powers.begin(); iter != powers.end(); ++iter) { for (auto& power : powers) {
if (iter->first != exponent) { if (power.first != exponent) {
exponents.push_back(iter->first >= 0 ? iter->first : -iter->first); exponents.push_back(power.first >= 0 ? power.first : -power.first);
string name2 = prefix+context.intToString(temps.size()); string name2 = prefix+context.intToString(temps.size());
names.push_back(name2); 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"; out << tempType << " " << name2 << " = 0.0f;\n";
} }
} }
......
This diff is collapsed.
...@@ -159,8 +159,8 @@ static void validateVariables(const Lepton::ExpressionTreeNode& node, const set< ...@@ -159,8 +159,8 @@ static void validateVariables(const Lepton::ExpressionTreeNode& node, const set<
const Lepton::Operation& op = node.getOperation(); const Lepton::Operation& op = node.getOperation();
if (op.getId() == Lepton::Operation::VARIABLE && variables.find(op.getName()) == variables.end()) if (op.getId() == Lepton::Operation::VARIABLE && variables.find(op.getName()) == variables.end())
throw OpenMMException("Unknown variable in expression: "+op.getName()); throw OpenMMException("Unknown variable in expression: "+op.getName());
for (int i = 0; i < (int) node.getChildren().size(); i++) for (auto& child : node.getChildren())
validateVariables(node.getChildren()[i], variables); validateVariables(child, variables);
} }
/** /**
...@@ -214,8 +214,8 @@ void ReferenceCalcForcesAndEnergyKernel::beginComputation(ContextImpl& context, ...@@ -214,8 +214,8 @@ void ReferenceCalcForcesAndEnergyKernel::beginComputation(ContextImpl& context,
} }
else else
savedForces = forceData; savedForces = forceData;
for (map<string, double>::const_iterator iter = context.getParameters().begin(); iter != context.getParameters().end(); ++iter) for (auto& param : context.getParameters())
extractEnergyParameterDerivatives(context)[iter->first] = 0; extractEnergyParameterDerivatives(context)[param.first] = 0;
} }
double ReferenceCalcForcesAndEnergyKernel::finishComputation(ContextImpl& context, bool includeForces, bool includeEnergy, int groups, bool& valid) { double ReferenceCalcForcesAndEnergyKernel::finishComputation(ContextImpl& context, bool includeForces, bool includeEnergy, int groups, bool& valid) {
...@@ -466,8 +466,8 @@ double ReferenceCalcCustomBondForceKernel::execute(ContextImpl& context, bool in ...@@ -466,8 +466,8 @@ double ReferenceCalcCustomBondForceKernel::execute(ContextImpl& context, bool in
vector<Vec3>& forceData = extractForces(context); vector<Vec3>& forceData = extractForces(context);
double energy = 0; double energy = 0;
map<string, double> globalParameters; map<string, double> globalParameters;
for (int i = 0; i < (int) globalParameterNames.size(); i++) for (auto& name : globalParameterNames)
globalParameters[globalParameterNames[i]] = context.getParameter(globalParameterNames[i]); globalParameters[name] = context.getParameter(name);
ReferenceCustomBondIxn bond(energyExpression, forceExpression, parameterNames, globalParameters, energyParamDerivExpressions); ReferenceCustomBondIxn bond(energyExpression, forceExpression, parameterNames, globalParameters, energyParamDerivExpressions);
if (usePeriodic) if (usePeriodic)
bond.setPeriodic(extractBoxVectors(context)); bond.setPeriodic(extractBoxVectors(context));
...@@ -600,8 +600,8 @@ double ReferenceCalcCustomAngleForceKernel::execute(ContextImpl& context, bool i ...@@ -600,8 +600,8 @@ double ReferenceCalcCustomAngleForceKernel::execute(ContextImpl& context, bool i
vector<Vec3>& forceData = extractForces(context); vector<Vec3>& forceData = extractForces(context);
double energy = 0; double energy = 0;
map<string, double> globalParameters; map<string, double> globalParameters;
for (int i = 0; i < (int) globalParameterNames.size(); i++) for (auto& name : globalParameterNames)
globalParameters[globalParameterNames[i]] = context.getParameter(globalParameterNames[i]); globalParameters[name] = context.getParameter(name);
ReferenceCustomAngleIxn customAngle(energyExpression, forceExpression, parameterNames, globalParameters, energyParamDerivExpressions); ReferenceCustomAngleIxn customAngle(energyExpression, forceExpression, parameterNames, globalParameters, energyParamDerivExpressions);
if (usePeriodic) if (usePeriodic)
customAngle.setPeriodic(extractBoxVectors(context)); customAngle.setPeriodic(extractBoxVectors(context));
...@@ -870,8 +870,8 @@ double ReferenceCalcCustomTorsionForceKernel::execute(ContextImpl& context, bool ...@@ -870,8 +870,8 @@ double ReferenceCalcCustomTorsionForceKernel::execute(ContextImpl& context, bool
vector<Vec3>& forceData = extractForces(context); vector<Vec3>& forceData = extractForces(context);
double energy = 0; double energy = 0;
map<string, double> globalParameters; map<string, double> globalParameters;
for (int i = 0; i < (int) globalParameterNames.size(); i++) for (auto& name : globalParameterNames)
globalParameters[globalParameterNames[i]] = context.getParameter(globalParameterNames[i]); globalParameters[name] = context.getParameter(name);
ReferenceCustomTorsionIxn customTorsion(energyExpression, forceExpression, parameterNames, globalParameters, energyParamDerivExpressions); ReferenceCustomTorsionIxn customTorsion(energyExpression, forceExpression, parameterNames, globalParameters, energyParamDerivExpressions);
if (usePeriodic) if (usePeriodic)
customTorsion.setPeriodic(extractBoxVectors(context)); customTorsion.setPeriodic(extractBoxVectors(context));
...@@ -1165,8 +1165,8 @@ void ReferenceCalcCustomNonbondedForceKernel::initialize(const System& system, c ...@@ -1165,8 +1165,8 @@ void ReferenceCalcCustomNonbondedForceKernel::initialize(const System& system, c
// Delete the custom functions. // Delete the custom functions.
for (map<string, Lepton::CustomFunction*>::iterator iter = functions.begin(); iter != functions.end(); iter++) for (auto& function : functions)
delete iter->second; delete function.second;
// Record information for the long range correction. // Record information for the long range correction.
...@@ -1208,11 +1208,11 @@ double ReferenceCalcCustomNonbondedForceKernel::execute(ContextImpl& context, bo ...@@ -1208,11 +1208,11 @@ double ReferenceCalcCustomNonbondedForceKernel::execute(ContextImpl& context, bo
if (interactionGroups.size() > 0) if (interactionGroups.size() > 0)
ixn.setInteractionGroups(interactionGroups); ixn.setInteractionGroups(interactionGroups);
bool globalParamsChanged = false; bool globalParamsChanged = false;
for (int i = 0; i < (int) globalParameterNames.size(); i++) { for (auto& name : globalParameterNames) {
double value = context.getParameter(globalParameterNames[i]); double value = context.getParameter(name);
if (globalParamValues[globalParameterNames[i]] != value) if (globalParamValues[name] != value)
globalParamsChanged = true; globalParamsChanged = true;
globalParamValues[globalParameterNames[i]] = value; globalParamValues[name] = value;
} }
if (useSwitchingFunction) if (useSwitchingFunction)
ixn.setUseSwitchingFunction(switchingDistance); ixn.setUseSwitchingFunction(switchingDistance);
...@@ -1459,8 +1459,8 @@ void ReferenceCalcCustomGBForceKernel::initialize(const System& system, const Cu ...@@ -1459,8 +1459,8 @@ void ReferenceCalcCustomGBForceKernel::initialize(const System& system, const Cu
// Delete the custom functions. // Delete the custom functions.
for (map<string, Lepton::CustomFunction*>::iterator iter = functions.begin(); iter != functions.end(); iter++) for (auto& function : functions)
delete iter->second; delete function.second;
} }
double ReferenceCalcCustomGBForceKernel::execute(ContextImpl& context, bool includeForces, bool includeEnergy) { double ReferenceCalcCustomGBForceKernel::execute(ContextImpl& context, bool includeForces, bool includeEnergy) {
...@@ -1477,8 +1477,8 @@ double ReferenceCalcCustomGBForceKernel::execute(ContextImpl& context, bool incl ...@@ -1477,8 +1477,8 @@ double ReferenceCalcCustomGBForceKernel::execute(ContextImpl& context, bool incl
ixn.setUseCutoff(nonbondedCutoff, *neighborList); ixn.setUseCutoff(nonbondedCutoff, *neighborList);
} }
map<string, double> globalParameters; map<string, double> globalParameters;
for (int i = 0; i < (int) globalParameterNames.size(); i++) for (auto& name : globalParameterNames)
globalParameters[globalParameterNames[i]] = context.getParameter(globalParameterNames[i]); globalParameters[name] = context.getParameter(name);
vector<double> energyParamDerivValues(energyParamDerivNames.size()+1, 0.0); vector<double> energyParamDerivValues(energyParamDerivNames.size()+1, 0.0);
ixn.calculateIxn(numParticles, posData, particleParamArray, exclusions, globalParameters, forceData, includeEnergy ? &energy : NULL, &energyParamDerivValues[0]); ixn.calculateIxn(numParticles, posData, particleParamArray, exclusions, globalParameters, forceData, includeEnergy ? &energy : NULL, &energyParamDerivValues[0]);
map<string, double>& energyParamDerivs = extractEnergyParameterDerivatives(context); map<string, double>& energyParamDerivs = extractEnergyParameterDerivatives(context);
...@@ -1593,8 +1593,8 @@ double ReferenceCalcCustomExternalForceKernel::execute(ContextImpl& context, boo ...@@ -1593,8 +1593,8 @@ double ReferenceCalcCustomExternalForceKernel::execute(ContextImpl& context, boo
boxVectors = extractBoxVectors(context); boxVectors = extractBoxVectors(context);
double energy = 0; double energy = 0;
map<string, double> globalParameters; map<string, double> globalParameters;
for (int i = 0; i < (int) globalParameterNames.size(); i++) for (auto& name : globalParameterNames)
globalParameters[globalParameterNames[i]] = context.getParameter(globalParameterNames[i]); globalParameters[name] = context.getParameter(name);
ReferenceCustomExternalIxn force(energyExpression, forceExpressionX, forceExpressionY, forceExpressionZ, parameterNames, globalParameters); ReferenceCustomExternalIxn force(energyExpression, forceExpressionX, forceExpressionY, forceExpressionZ, parameterNames, globalParameters);
for (int i = 0; i < numParticles; ++i) for (int i = 0; i < numParticles; ++i)
force.calculateForce(particles[i], posData, particleParamArray[i], forceData, includeEnergy ? &energy : NULL); force.calculateForce(particles[i], posData, particleParamArray[i], forceData, includeEnergy ? &energy : NULL);
...@@ -1699,8 +1699,8 @@ void ReferenceCalcCustomHbondForceKernel::initialize(const System& system, const ...@@ -1699,8 +1699,8 @@ void ReferenceCalcCustomHbondForceKernel::initialize(const System& system, const
// Delete the custom functions. // Delete the custom functions.
for (map<string, Lepton::CustomFunction*>::iterator iter = functions.begin(); iter != functions.end(); iter++) for (auto& function : functions)
delete iter->second; delete function.second;
} }
double ReferenceCalcCustomHbondForceKernel::execute(ContextImpl& context, bool includeForces, bool includeEnergy) { double ReferenceCalcCustomHbondForceKernel::execute(ContextImpl& context, bool includeForces, bool includeEnergy) {
...@@ -1710,8 +1710,8 @@ double ReferenceCalcCustomHbondForceKernel::execute(ContextImpl& context, bool i ...@@ -1710,8 +1710,8 @@ double ReferenceCalcCustomHbondForceKernel::execute(ContextImpl& context, bool i
ixn->setPeriodic(extractBoxVectors(context)); ixn->setPeriodic(extractBoxVectors(context));
double energy = 0; double energy = 0;
map<string, double> globalParameters; map<string, double> globalParameters;
for (int i = 0; i < (int) globalParameterNames.size(); i++) for (auto& name : globalParameterNames)
globalParameters[globalParameterNames[i]] = context.getParameter(globalParameterNames[i]); globalParameters[name] = context.getParameter(name);
ixn->calculatePairIxn(posData, donorParamArray, acceptorParamArray, exclusions, globalParameters, forceData, includeEnergy ? &energy : NULL); ixn->calculatePairIxn(posData, donorParamArray, acceptorParamArray, exclusions, globalParameters, forceData, includeEnergy ? &energy : NULL);
return energy; return energy;
} }
...@@ -1803,8 +1803,8 @@ void ReferenceCalcCustomCentroidBondForceKernel::initialize(const System& system ...@@ -1803,8 +1803,8 @@ void ReferenceCalcCustomCentroidBondForceKernel::initialize(const System& system
// Delete the custom functions. // Delete the custom functions.
for (map<string, Lepton::CustomFunction*>::iterator iter = functions.begin(); iter != functions.end(); iter++) for (auto& function : functions)
delete iter->second; delete function.second;
} }
double ReferenceCalcCustomCentroidBondForceKernel::execute(ContextImpl& context, bool includeForces, bool includeEnergy) { double ReferenceCalcCustomCentroidBondForceKernel::execute(ContextImpl& context, bool includeForces, bool includeEnergy) {
...@@ -1812,8 +1812,8 @@ double ReferenceCalcCustomCentroidBondForceKernel::execute(ContextImpl& context, ...@@ -1812,8 +1812,8 @@ double ReferenceCalcCustomCentroidBondForceKernel::execute(ContextImpl& context,
vector<Vec3>& forceData = extractForces(context); vector<Vec3>& forceData = extractForces(context);
double energy = 0; double energy = 0;
map<string, double> globalParameters; map<string, double> globalParameters;
for (int i = 0; i < (int) globalParameterNames.size(); i++) for (auto& name : globalParameterNames)
globalParameters[globalParameterNames[i]] = context.getParameter(globalParameterNames[i]); globalParameters[name] = context.getParameter(name);
if (usePeriodic) if (usePeriodic)
ixn->setPeriodic(extractBoxVectors(context)); ixn->setPeriodic(extractBoxVectors(context));
vector<double> energyParamDerivValues(energyParamDerivNames.size()+1, 0.0); vector<double> energyParamDerivValues(energyParamDerivNames.size()+1, 0.0);
...@@ -1893,8 +1893,8 @@ void ReferenceCalcCustomCompoundBondForceKernel::initialize(const System& system ...@@ -1893,8 +1893,8 @@ void ReferenceCalcCustomCompoundBondForceKernel::initialize(const System& system
// Delete the custom functions. // Delete the custom functions.
for (map<string, Lepton::CustomFunction*>::iterator iter = functions.begin(); iter != functions.end(); iter++) for (auto& function : functions)
delete iter->second; delete function.second;
} }
double ReferenceCalcCustomCompoundBondForceKernel::execute(ContextImpl& context, bool includeForces, bool includeEnergy) { double ReferenceCalcCustomCompoundBondForceKernel::execute(ContextImpl& context, bool includeForces, bool includeEnergy) {
...@@ -1902,8 +1902,8 @@ double ReferenceCalcCustomCompoundBondForceKernel::execute(ContextImpl& context, ...@@ -1902,8 +1902,8 @@ double ReferenceCalcCustomCompoundBondForceKernel::execute(ContextImpl& context,
vector<Vec3>& forceData = extractForces(context); vector<Vec3>& forceData = extractForces(context);
double energy = 0; double energy = 0;
map<string, double> globalParameters; map<string, double> globalParameters;
for (int i = 0; i < (int) globalParameterNames.size(); i++) for (auto& name : globalParameterNames)
globalParameters[globalParameterNames[i]] = context.getParameter(globalParameterNames[i]); globalParameters[name] = context.getParameter(name);
if (usePeriodic) if (usePeriodic)
ixn->setPeriodic(extractBoxVectors(context)); ixn->setPeriodic(extractBoxVectors(context));
vector<double> energyParamDerivValues(energyParamDerivNames.size()+1, 0.0); vector<double> energyParamDerivValues(energyParamDerivNames.size()+1, 0.0);
...@@ -1966,8 +1966,8 @@ double ReferenceCalcCustomManyParticleForceKernel::execute(ContextImpl& context, ...@@ -1966,8 +1966,8 @@ double ReferenceCalcCustomManyParticleForceKernel::execute(ContextImpl& context,
vector<Vec3>& forceData = extractForces(context); vector<Vec3>& forceData = extractForces(context);
double energy = 0; double energy = 0;
map<string, double> globalParameters; map<string, double> globalParameters;
for (int i = 0; i < (int) globalParameterNames.size(); i++) for (auto& name : globalParameterNames)
globalParameters[globalParameterNames[i]] = context.getParameter(globalParameterNames[i]); globalParameters[name] = context.getParameter(name);
if (nonbondedMethod == CutoffPeriodic) { if (nonbondedMethod == CutoffPeriodic) {
Vec3* boxVectors = extractBoxVectors(context); Vec3* boxVectors = extractBoxVectors(context);
double minAllowedSize = 2*cutoffDistance; double minAllowedSize = 2*cutoffDistance;
...@@ -2232,8 +2232,8 @@ void ReferenceIntegrateCustomStepKernel::initialize(const System& system, const ...@@ -2232,8 +2232,8 @@ void ReferenceIntegrateCustomStepKernel::initialize(const System& system, const
for (int i = 0; i < numParticles; ++i) for (int i = 0; i < numParticles; ++i)
masses[i] = system.getParticleMass(i); masses[i] = system.getParticleMass(i);
perDofValues.resize(integrator.getNumPerDofVariables()); perDofValues.resize(integrator.getNumPerDofVariables());
for (int i = 0; i < (int) perDofValues.size(); i++) for (auto& values : perDofValues)
perDofValues[i].resize(numParticles); values.resize(numParticles);
// Create the computation objects. // Create the computation objects.
......
...@@ -66,13 +66,12 @@ using namespace OpenMM; ...@@ -66,13 +66,12 @@ using namespace OpenMM;
double temperature, double collisionFrequency, double stepSize) const { double temperature, double collisionFrequency, double stepSize) const {
const double collisionProbability = 1.0f - exp(-collisionFrequency*stepSize); const double collisionProbability = 1.0f - exp(-collisionFrequency*stepSize);
for (int i = 0; i < (int) atomGroups.size(); ++i) { for (auto& group : atomGroups) {
if (SimTKOpenMMUtilities::getUniformlyDistributedRandomNumber() < collisionProbability) { if (SimTKOpenMMUtilities::getUniformlyDistributedRandomNumber() < collisionProbability) {
// A collision occurred, so set the velocities to new values chosen from a Boltzmann distribution. // A collision occurred, so set the velocities to new values chosen from a Boltzmann distribution.
for (int j = 0; j < (int) atomGroups[i].size(); j++) { for (int atom : group) {
int atom = atomGroups[i][j];
if (atomMasses[atom] != 0) { if (atomMasses[atom] != 0) {
const double velocityScale = static_cast<double>(sqrt(BOLTZ*temperature/atomMasses[atom])); const double velocityScale = static_cast<double>(sqrt(BOLTZ*temperature/atomMasses[atom]));
atomVelocities[atom][0] = velocityScale*SimTKOpenMMUtilities::getNormallyDistributedRandomNumber(); atomVelocities[atom][0] = velocityScale*SimTKOpenMMUtilities::getNormallyDistributedRandomNumber();
......
...@@ -127,8 +127,8 @@ ReferenceCCMAAlgorithm::ReferenceCCMAAlgorithm(int numberOfAtoms, ...@@ -127,8 +127,8 @@ ReferenceCCMAAlgorithm::ReferenceCCMAAlgorithm(int numberOfAtoms,
// We didn't find one, so look for an angle force field term. // We didn't find one, so look for an angle force field term.
const vector<int>& angleCandidates = atomAngles[atomb]; const vector<int>& angleCandidates = atomAngles[atomb];
for (vector<int>::const_iterator iter = angleCandidates.begin(); iter != angleCandidates.end(); iter++) { for (int candidate : angleCandidates) {
const AngleInfo& angle = angles[*iter]; const AngleInfo& angle = angles[candidate];
if ((angle.atom1 == atoma && angle.atom3 == atomc) || (angle.atom3 == atoma && angle.atom1 == atomc)) { if ((angle.atom1 == atoma && angle.atom3 == atomc) || (angle.atom3 == atoma && angle.atom1 == atomc)) {
matrix[j].push_back(pair<int, double>(k, scale*cos(angle.angle))); matrix[j].push_back(pair<int, double>(k, scale*cos(angle.angle)));
break; break;
...@@ -145,8 +145,7 @@ ReferenceCCMAAlgorithm::ReferenceCCMAAlgorithm(int numberOfAtoms, ...@@ -145,8 +145,7 @@ ReferenceCCMAAlgorithm::ReferenceCCMAAlgorithm(int numberOfAtoms,
vector<double> matrixValue; vector<double> matrixValue;
for (int i = 0; i < numberOfConstraints; i++) { for (int i = 0; i < numberOfConstraints; i++) {
matrixRowStart.push_back(matrixValue.size()); matrixRowStart.push_back(matrixValue.size());
for (int j = 0; j < (int) matrix[i].size(); j++) { for (auto& element : matrix[i]) {
pair<int, double> element = matrix[i][j];
matrixColIndex.push_back(element.first); matrixColIndex.push_back(element.first);
matrixValue.push_back(element.second); matrixValue.push_back(element.second);
} }
...@@ -292,10 +291,8 @@ void ReferenceCCMAAlgorithm::applyConstraints(vector<Vec3>& atomCoordinates, ...@@ -292,10 +291,8 @@ void ReferenceCCMAAlgorithm::applyConstraints(vector<Vec3>& atomCoordinates,
if (_matrix.size() > 0) { if (_matrix.size() > 0) {
for (int i = 0; i < _numberOfConstraints; i++) { for (int i = 0; i < _numberOfConstraints; i++) {
double sum = 0.0; double sum = 0.0;
for (int j = 0; j < (int) _matrix[i].size(); j++) { for (auto& element : _matrix[i])
pair<int, double> element = _matrix[i][j];
sum += element.second*constraintDelta[element.first]; sum += element.second*constraintDelta[element.first];
}
tempDelta[i] = sum; tempDelta[i] = sum;
} }
constraintDelta = tempDelta; constraintDelta = tempDelta;
......
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