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refactor: Range based pair algorithms #2202

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Merged
rprospero merged 7 commits into from
Jul 22, 2025
Merged

refactor: Range based pair algorithms #2202

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58ec8f9
Turn off nodes causing a problem
rprospero Jul 10, 2025
11c81df
Move for_each_pair_early to being range based
rprospero Jul 10, 2025
8ea6644
Condense for_each_pair_early into single function
rprospero Jul 10, 2025
1a784bb
Make for_each_pair range based
rprospero Jul 11, 2025
a93dca5
Iota overload
rprospero Jul 21, 2025
b8083b4
Explicit types for MSCV
rprospero Jul 21, 2025
3abf23c
Clean lint
rprospero Jul 21, 2025
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2 changes: 1 addition & 1 deletion src/classes/kVector.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -72,7 +72,7 @@ void KVector::calculateIntensities(std::vector<BraggReflection> &reflections)
auto &braggReflection = reflections[braggReflectionIndex_];
braggReflection.addKVectors(halfSphereNorm);
dissolve::for_each_pair(
ParallelPolicies::par, 0, cosTerms_.size(),
ParallelPolicies::par, cosTerms_.size(),
[&](auto i, auto j)
{ braggReflection.addIntensity(i, j, (cosTerms_[i] * cosTerms_[j] + sinTerms_[i] * sinTerms_[j]) * halfSphereNorm); });
}
Expand Down
6 changes: 3 additions & 3 deletions src/classes/neutronWeights.cpp
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Expand Up @@ -118,7 +118,7 @@ void NeutronWeights::calculateWeightingMatrices()
double ci, cj, bi, bj;

// Determine atomic concentration products, bound coherent products, and full scattering weights
dissolve::for_each_pair(ParallelPolicies::seq, atomTypes_.begin(), atomTypes_.end(),
dissolve::for_each_pair(ParallelPolicies::seq, atomTypes_,
[&](int typeI, const AtomTypeData &atd1, int typeJ, const AtomTypeData &atd2)
{
ci = atd1.fraction();
Expand Down Expand Up @@ -166,7 +166,7 @@ void NeutronWeights::calculateWeightingMatrices()
auto weight = speciesWeight * isoWeight.weight();
const auto *tope = isoWeight.isotopologue();

dissolve::for_each_pair(ParallelPolicies::seq, speciesAtomTypes.begin(), speciesAtomTypes.end(),
dissolve::for_each_pair(ParallelPolicies::seq, speciesAtomTypes,
[&](int spTypeI, const AtomTypeData &atd1, int spTypeJ, const AtomTypeData &atd2)
{
// First, check that both of atom types used in the species are present in the weights
Expand Down Expand Up @@ -200,7 +200,7 @@ void NeutronWeights::calculateWeightingMatrices()
}

// Normalise the boundWeights_ array, and multiply by atomic concentrations and Kronecker delta
dissolve::for_each_pair(ParallelPolicies::seq, atomTypes_.begin(), atomTypes_.end(),
dissolve::for_each_pair(ParallelPolicies::seq, atomTypes_,
[&](int typeI, const AtomTypeData &atd1, int typeJ, const AtomTypeData &atd2)
{
// Skip this pair if there are no such intramolecular interactions
Expand Down
24 changes: 12 additions & 12 deletions src/classes/partialSet.cpp
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Expand Up @@ -59,7 +59,7 @@ bool PartialSet::setUpPartials(const AtomTypeMix &atomTypeMix, bool half)

// Set up array matrices for partials
dissolve::for_each_pair(
ParallelPolicies::par, atomTypeMix_.begin(), atomTypeMix_.end(),
ParallelPolicies::par, atomTypeMix_,
[&](int n, const AtomTypeData &at1, int m, const AtomTypeData &at2)
{
partials_[{n, m}].setTag(std::format("{}-{}//Full", at1.atomTypeName(), at2.atomTypeName()));
Expand Down Expand Up @@ -89,7 +89,7 @@ void PartialSet::setUpHistograms(double rdfRange, double binWidth)
unboundHistograms_.initialise(nTypes, nTypes, half_);

dissolve::for_each_pair(
ParallelPolicies::par, 0, nTypes,
ParallelPolicies::par, nTypes,
[&](int i, int j)
{
fullHistograms_[{i, j}].initialise(0.0, rdfRange, binWidth);
Expand All @@ -113,7 +113,7 @@ void PartialSet::reset()

// Zero partials
dissolve::for_each_pair(
ParallelPolicies::par, 0, atomTypeMix_.nItems(),
ParallelPolicies::par, atomTypeMix_.nItems(),
[&](int i, int j)
{
std::ranges::fill(partials_[{i, j}].values(), 0.0);
Expand Down Expand Up @@ -186,7 +186,7 @@ void PartialSet::formTotals(bool applyConcentrationWeights)
std::fill(total_.values().begin(), total_.values().end(), 0.0);

dissolve::for_each_pair(
ParallelPolicies::seq, atomTypeMix_.begin(), atomTypeMix_.end(),
ParallelPolicies::seq, atomTypeMix_,
[&](int typeI, const AtomTypeData &at1, int typeJ, const AtomTypeData &at2)
{
// Set weighting factor if requested
Expand Down Expand Up @@ -229,7 +229,7 @@ void PartialSet::formTRTotals(NeutronWeights weights)
std::fill(total_.values().begin(), total_.values().end(), 0.0);

dissolve::for_each_pair(
ParallelPolicies::seq, atomTypeMix_.begin(), atomTypeMix_.end(),
ParallelPolicies::seq, atomTypeMix_,
[&](int typeI, const AtomTypeData &at1, int typeJ, const AtomTypeData &at2)
{
// Set weighting factor if requested
Expand Down Expand Up @@ -280,7 +280,7 @@ bool PartialSet::save(std::string_view prefix, std::string_view tag, std::string

// Write partials
for_each_pair_early(
atomTypeMix_.begin(), atomTypeMix_.end(),
atomTypeMix_,
[&](int typeI, const AtomTypeData &at1, int typeJ, const AtomTypeData &at2) -> EarlyReturn<bool>
{
// Open file and check that we're OK to proceed writing to it
Expand Down Expand Up @@ -327,7 +327,7 @@ bool PartialSet::save(std::string_view prefix, std::string_view tag, std::string
void PartialSet::adjust(double delta)
{
dissolve::for_each_pair(
ParallelPolicies::par, atomTypeMix_.begin(), atomTypeMix_.end(),
ParallelPolicies::par, atomTypeMix_,
[&](int n, const AtomTypeData &at1, int m, const AtomTypeData &at2)
{
partials_[{n, m}] += delta;
Expand All @@ -345,7 +345,7 @@ void PartialSet::adjust(double delta)
void PartialSet::formPartials(double boxVolume)
{
dissolve::for_each_pair(
ParallelPolicies::seq, atomTypeMix_.begin(), atomTypeMix_.end(),
ParallelPolicies::seq, atomTypeMix_,
[&](int n, const AtomTypeData &at1, int m, const AtomTypeData &at2)
{
// Calculate RDFs from histogram data
Expand Down Expand Up @@ -450,7 +450,7 @@ void PartialSet::operator+=(const PartialSet &source)
// Loop over partials in source set
const auto &types = source.atomTypeMix();
dissolve::for_each_pair(
ParallelPolicies::seq, types.begin(), types.end(),
ParallelPolicies::seq, types,
[&](int typeI, const AtomTypeData &atd1, int typeJ, const AtomTypeData &atd2)
{
auto optPairIndex = atomTypeMix_.indexOf(atd1.atomType(), atd2.atomType());
Expand Down Expand Up @@ -482,7 +482,7 @@ void PartialSet::operator-=(const double delta) { adjust(-delta); }
void PartialSet::operator*=(const double factor)
{
dissolve::for_each_pair(
ParallelPolicies::par, 0, atomTypeMix_.nItems(),
ParallelPolicies::par, atomTypeMix_.nItems(),
[&](auto n, auto m)
{
partials_[{n, m}] *= factor;
Expand Down Expand Up @@ -557,7 +557,7 @@ bool PartialSet::deserialise(LineParser &parser, const CoreData &coreData)
emptyBoundPartials_ = false;

for_each_pair_early(
0, nTypes,
nTypes,
[&](int typeI, int typeJ) -> EarlyReturn<bool>
{
auto &part = partials_[{typeI, typeJ}];
Expand Down Expand Up @@ -657,7 +657,7 @@ bool PartialSet::serialise(LineParser &parser) const

// Write individual Data1D
auto success = for_each_pair_early(
0, nTypes,
nTypes,
[&](int typeI, int typeJ) -> EarlyReturn<bool>
{
const auto &part = partials_[{typeI, typeJ}];
Expand Down
4 changes: 2 additions & 2 deletions src/classes/partialSetAccumulator.cpp
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Expand Up @@ -23,7 +23,7 @@ void PartialSetAccumulator::operator+=(const PartialSet &source)
total_.clear();

// Copy tags (for retrieval and sanity checking purposes)
dissolve::for_each_pair(ParallelPolicies::par, 0, n,
dissolve::for_each_pair(ParallelPolicies::par, n,
[&](auto i, auto j)
{
partials_[{i, j}].setTag(source.partial(i, j).tag());
Expand All @@ -37,7 +37,7 @@ void PartialSetAccumulator::operator+=(const PartialSet &source)

// Accumulate the data, ensuring tags are identical - if not, we really don't want to be blindly accumulating
dissolve::for_each_pair(
ParallelPolicies::par, 0, n,
ParallelPolicies::par, n,
[&](auto i, auto j)
{
// Full partials
Expand Down
2 changes: 1 addition & 1 deletion src/classes/scatteringMatrix.cpp
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Expand Up @@ -355,7 +355,7 @@ void ScatteringMatrix::initialise(const AtomTypeMix &typeMix, Array2D<Data1D> &e
// Copy atom types and construct pairs
atomTypes_.resize(typeMix.nItems());
std::transform(typeMix.begin(), typeMix.end(), atomTypes_.begin(), [](const auto &atd) { return atd.atomType(); });
dissolve::for_each_pair(ParallelPolicies::seq, atomTypes_.begin(), atomTypes_.end(),
dissolve::for_each_pair(ParallelPolicies::seq, atomTypes_,
[this](int i, auto &at1, int j, auto &at2) { typePairs_.emplace_back(at1, at2); });

// Create partials array
Expand Down
2 changes: 1 addition & 1 deletion src/classes/xRayWeights.cpp
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Expand Up @@ -135,7 +135,7 @@ void XRayWeights::setUpMatrices()
preFactors_.initialise(atomTypeMix_.nItems(), atomTypeMix_.nItems(), true);

// Determine atomic concentration products and full pre-factor
dissolve::for_each_pair(ParallelPolicies::seq, atomTypeMix_.begin(), atomTypeMix_.end(),
dissolve::for_each_pair(ParallelPolicies::seq, atomTypeMix_,
[&](int typeI, const AtomTypeData &atd1, int typeJ, const AtomTypeData &atd2)
{
double ci = atd1.fraction();
Expand Down
2 changes: 1 addition & 1 deletion src/kernels/energy.cpp
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Expand Up @@ -282,7 +282,7 @@ PairPotentialEnergyValue EnergyKernel::pairPotentialEnergy(const Molecule &mol,
if (includeIntraMolecular)
{
auto intra = 0.0;
dissolve::for_each_pair(ParallelPolicies::seq, 0, mol.nAtoms(),
dissolve::for_each_pair(ParallelPolicies::seq, mol.nAtoms(),
[&](int i, int j)
{
if (i == j)
Expand Down
4 changes: 2 additions & 2 deletions src/kernels/force.cpp
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Expand Up @@ -159,7 +159,7 @@ void ForceKernel::totalForces(ForceVector &fUnbound, ForceVector &fBound, Flags<
auto &fLocal = combinableUnbound.local();

// Interatomic interactions between atoms in this cell, excluding those within the same molecule
dissolve::for_each_pair(ParallelPolicies::seq, cellI->atoms().begin(), cellI->atoms().end(),
dissolve::for_each_pair(ParallelPolicies::seq, cellI->atoms(),
[&](int indexI, const auto &i, int indexJ, const auto &j)
{
if (indexI == indexJ)
Expand Down Expand Up @@ -199,7 +199,7 @@ void ForceKernel::totalForces(ForceVector &fUnbound, ForceVector &fBound, Flags<

// Pair potential interactions between atoms within the molecule
if (!flags.isSet(ExcludeIntraMolecularPairPotential))
dissolve::for_each_pair(ParallelPolicies::seq, mol->atoms().begin(), mol->atoms().end(),
dissolve::for_each_pair(ParallelPolicies::seq, mol->atoms(),
[&](int indexI, const auto &i, int indexJ, const auto &j)
{
if (indexI == indexJ)
Expand Down
2 changes: 1 addition & 1 deletion src/main/pairPotentials.cpp
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Expand Up @@ -119,7 +119,7 @@ bool Dissolve::updatePairPotentials(std::optional<bool> useCombinationRulesHint)
pairPotentials_.end());

// Second step - add or update tabulated pair potentials defined by the parameters and form of the associated atom types
if (!for_each_pair_early(coreData_.atomTypes().begin(), coreData_.atomTypes().end(),
if (!for_each_pair_early(coreData_.atomTypes(),
[&](int typeI, const auto &at1, int typeJ, const auto &at2) -> EarlyReturn<bool>
{
// Try to locate existing pair potential between these atom types
Expand Down
2 changes: 1 addition & 1 deletion src/modules/bragg/functions.cpp
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Expand Up @@ -347,7 +347,7 @@ bool BraggModule::formReflectionFunctions(GenericList &moduleData, Configuration
double qCentre;
int bin;
auto &types = cfg->atomTypePopulations();
dissolve::for_each_pair(ParallelPolicies::seq, types.begin(), types.end(),
dissolve::for_each_pair(ParallelPolicies::seq, types,
[&](int typeI, auto &atd1, int typeJ, auto &atd2)
{
// Retrieve partial container and make sure its tag is set
Expand Down
2 changes: 1 addition & 1 deletion src/modules/bragg/process.cpp
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Expand Up @@ -89,7 +89,7 @@ Module::ExecutionResult BraggModule::process(Dissolve &dissolve)
// Save intensity data
auto &types = targetConfiguration_->atomTypePopulations();
auto success = for_each_pair_early(
types.begin(), types.end(),
types,
[&](int i, const AtomTypeData &atd1, int j, const AtomTypeData &atd2) -> EarlyReturn<bool>
{
LineParser intensityParser;
Expand Down
2 changes: 1 addition & 1 deletion src/modules/epsr/functions.cpp
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Expand Up @@ -74,7 +74,7 @@ bool EPSRModule::generateEmpiricalPotentials(Dissolve &dissolve, double averaged
Array2D<std::vector<double>> &coefficients = potentialCoefficients(dissolve.processingModuleData(), nAtomTypes, ncoeffp);

auto result = for_each_pair_early(
atomTypes.begin(), atomTypes.end(),
atomTypes,
[&](int i, auto at1, int j, auto at2) -> EarlyReturn<bool>
{
auto &potCoeff = coefficients[{i, j}];
Expand Down
6 changes: 3 additions & 3 deletions src/modules/epsr/gui/epsrWidgetFuncs.cpp
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Expand Up @@ -109,7 +109,7 @@ void EPSRModuleWidget::updateControls(const Flags<ModuleWidget::UpdateFlags> &up
{
// Add experimentally-determined partial S(Q)
dissolve::for_each_pair(
ParallelPolicies::seq, atomTypes.begin(), atomTypes.end(),
ParallelPolicies::seq, atomTypes,
[&](int typeI, const auto &at1, int typeJ, const auto &at2)
{
const std::string id = std::format("{}-{}", at1->name(), at2->name());
Expand Down Expand Up @@ -152,7 +152,7 @@ void EPSRModuleWidget::updateControls(const Flags<ModuleWidget::UpdateFlags> &up

// Add experimentally-determined partial g(r)
dissolve::for_each_pair(
ParallelPolicies::seq, atomTypes.begin(), atomTypes.end(),
ParallelPolicies::seq, atomTypes,
[&](int typeI, const auto &at1, int typeJ, const auto &at2)
{
const std::string id = std::format("{}-{}", at1->name(), at2->name());
Expand Down Expand Up @@ -183,7 +183,7 @@ void EPSRModuleWidget::updateControls(const Flags<ModuleWidget::UpdateFlags> &up
else if (ui_.PotentialsButton->isChecked())
{
// Add on additional potentials
dissolve::for_each_pair(ParallelPolicies::seq, atomTypes.begin(), atomTypes.end(),
dissolve::for_each_pair(ParallelPolicies::seq, atomTypes,
[&](int typeI, const auto &at1, int typeJ, const auto &at2)
{
const std::string id = std::format("{}-{}", at1->name(), at2->name());
Expand Down
16 changes: 8 additions & 8 deletions src/modules/epsr/process.cpp
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Expand Up @@ -217,7 +217,7 @@ Module::ExecutionResult EPSRModule::process(Dissolve &dissolve)
// Create storage for our summed UnweightedSQ
auto &calculatedUnweightedSQ = moduleData.realise<Array2D<Data1D>>("UnweightedSQ", name_, GenericItem::InRestartFileFlag);
calculatedUnweightedSQ.initialise(nAtomTypes, nAtomTypes, true);
dissolve::for_each_pair(ParallelPolicies::par, atomTypes.begin(), atomTypes.end(),
dissolve::for_each_pair(ParallelPolicies::par, atomTypes,
[&](int i, auto at1, int j, auto at2) {
calculatedUnweightedSQ[{i, j}].setTag(std::format("{}-{}", at1->name(), at2->name()));
});
Expand Down Expand Up @@ -498,7 +498,7 @@ Module::ExecutionResult EPSRModule::process(Dissolve &dissolve)

// Add the unweighted from this target to our combined, unweighted S(Q) data
auto &types = scatteringMatrix_.atomTypes();
dissolve::for_each_pair(ParallelPolicies::seq, types.begin(), types.end(),
dissolve::for_each_pair(ParallelPolicies::seq, types,
[&](int i, const auto &at1, int j, const auto &at2)
{
auto pairIndex = scatteringMatrix_.pairIndexOf(at1, at2);
Expand Down Expand Up @@ -549,7 +549,7 @@ Module::ExecutionResult EPSRModule::process(Dissolve &dissolve)

// Add a contribution from each interatomic partial S(Q), weighted according to the feedback factor
auto success = for_each_pair_early(
atomTypes.begin(), atomTypes.end(),
atomTypes,
[&](int i, auto at1, int j, auto at2) -> EarlyReturn<bool>
{
// Copy and rename the data for clarity
Expand Down Expand Up @@ -608,7 +608,7 @@ Module::ExecutionResult EPSRModule::process(Dissolve &dissolve)
*/
auto &estimatedGR = moduleData.realise<Array2D<Data1D>>("EstimatedGR", name_, GenericItem::InRestartFileFlag);
estimatedGR.initialise(nAtomTypes, nAtomTypes, true);
dissolve::for_each_pair(ParallelPolicies::seq, atomTypes.begin(), atomTypes.end(),
dissolve::for_each_pair(ParallelPolicies::seq, atomTypes,
[&](int i, auto at1, int j, auto at2)
{
auto &expGR = estimatedGR[{i, j}];
Expand All @@ -635,7 +635,7 @@ Module::ExecutionResult EPSRModule::process(Dissolve &dissolve)

// Loop over pair potentials and retrieve the inverse weight from the scattering matrix
dissolve::for_each_pair(
ParallelPolicies::seq, atomTypes.begin(), atomTypes.end(),
ParallelPolicies::seq, atomTypes,
[&](int i, auto at1, int j, auto at2)
{
auto weight = scatteringMatrix_.qZeroMatrixInverse()[{scatteringMatrix_.columnIndex(at1, at2), dataIndex}];
Expand Down Expand Up @@ -673,7 +673,7 @@ Module::ExecutionResult EPSRModule::process(Dissolve &dissolve)
{
// Sum fluctuation coefficients in to the potential coefficients
auto &coefficients = potentialCoefficients(moduleData, nAtomTypes, ncoeffp);
dissolve::for_each_pair(ParallelPolicies::seq, atomTypes.begin(), atomTypes.end(),
dissolve::for_each_pair(ParallelPolicies::seq, atomTypes,
[&](int i, auto at1, int j, auto at2)
{
auto &potCoeff = coefficients[{i, j}];
Expand Down Expand Up @@ -741,7 +741,7 @@ Module::ExecutionResult EPSRModule::process(Dissolve &dissolve)
// Save data?
if (saveEmpiricalPotentials_)
{
if (!for_each_pair_early(atomTypes.begin(), atomTypes.end(),
if (!for_each_pair_early(atomTypes,
[&](int i, auto at1, int j, auto at2) -> EarlyReturn<bool>
{
// Grab pointer to the relevant pair potential
Expand All @@ -760,7 +760,7 @@ Module::ExecutionResult EPSRModule::process(Dissolve &dissolve)
{
auto &coefficients = potentialCoefficients(moduleData, nAtomTypes, ncoeffp);

if (!for_each_pair_early(atomTypes.begin(), atomTypes.end(),
if (!for_each_pair_early(atomTypes,
[&](int i, auto at1, int j, auto at2) -> EarlyReturn<bool>
{
// Grab reference to coefficients
Expand Down
2 changes: 1 addition & 1 deletion src/modules/epsrManager/gui/epsrManagerFuncs.cpp
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Expand Up @@ -53,7 +53,7 @@ void EPSRManagerModuleWidget::updateControls(const Flags<ModuleWidget::UpdateFla
if (ui_.PotentialsButton->isChecked())
{
// Add on additional potentials
dissolve::for_each_pair(ParallelPolicies::seq, atomTypes.begin(), atomTypes.end(),
dissolve::for_each_pair(ParallelPolicies::seq, atomTypes,
[&](int typeI, const auto &at1, int typeJ, const auto &at2)
{
const std::string id = std::format("{}-{}", at1->name(), at2->name());
Expand Down
4 changes: 2 additions & 2 deletions src/modules/forces/functions.cpp
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Expand Up @@ -115,9 +115,9 @@ void ForcesModule::totalForces(const Species *sp, const PotentialMap &potentialM
if (calculationType == ForceCalculationType::Full || calculationType == ForceCalculationType::PairPotentialOnly)
{
if (sp->nAtoms() < 100)
dissolve::for_each_pair(ParallelPolicies::seq, sp->atoms().begin(), sp->atoms().end(), pairwiseForceOperator);
dissolve::for_each_pair(ParallelPolicies::seq, std::span(sp->atoms().begin(), sp->nAtoms()), pairwiseForceOperator);
else
dissolve::for_each_pair(ParallelPolicies::par, sp->atoms().begin(), sp->atoms().end(), pairwiseForceOperator);
dissolve::for_each_pair(ParallelPolicies::par, std::span(sp->atoms().begin(), sp->nAtoms()), pairwiseForceOperator);
Comment on lines +118 to +120

@trisyoungs trisyoungs Jul 21, 2025

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Curious - why the use of std::span here and nowhere else?

@rprospero rprospero Jul 21, 2025

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To zeroth order: I don't know.

To first order: if I pass just pass in sp->atoms(), I get a compiler error about SpeciesAtom missing a copy constructor. It seems that the specific std::vector implementation of ranges in GCC used the copy constructor for some optimizations. Thankfully, the standard does have std::span which just takes two iterators and doesn't make any assumptions, so we can use it as a wrapper.

combinableUnbound.finalize();
}

Expand Down
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