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ENH: for-range, forAllIters() ... in lagrangian/molecularDynamics/

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- reduced clutter when iterating over containers
This commit is contained in:
Mark Olesen
2019-01-07 09:20:51 +01:00
committed by Andrew Heather
parent f487333b57
commit 534920b67f
10 changed files with 110 additions and 143 deletions
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25
src/lagrangian/DSMC/clouds/Templates/DSMCCloud/DSMCCloud.C
View File

@ -2,7 +2,7 @@
========= |
\\ / F ield | OpenFOAM: The Open Source CFD Toolbox
\\ / O peration |
\\ / A nd |
\\ / A nd | Copyright (C) 2019 OpenCFD Ltd.
\\/ M anipulation |
-------------------------------------------------------------------------------
| Copyright (C) 2011-2017 OpenFOAM Foundation
@ -50,7 +50,7 @@ void Foam::DSMCCloud<ParcelType>::buildConstProps()
forAll(typeIdList_, i)
{
const word& id(typeIdList_[i]);
const word& id = typeIdList_[i];
Info<< " " << id << endl;
@ -64,14 +64,14 @@ void Foam::DSMCCloud<ParcelType>::buildConstProps()
template<class ParcelType>
void Foam::DSMCCloud<ParcelType>::buildCellOccupancy()
{
forAll(cellOccupancy_, cO)
for (auto& list : cellOccupancy_)
{
cellOccupancy_[cO].clear();
list.clear();
}
forAllIter(typename DSMCCloud<ParcelType>, *this, iter)
for (ParcelType& p : *this)
{
cellOccupancy_[iter().cell()].append(&iter());
cellOccupancy_[p.cell()].append(&p);
}
}
@ -400,9 +400,8 @@ void Foam::DSMCCloud<ParcelType>::calculateFields()
scalarField& iDof = iDof_.primitiveFieldRef();
vectorField& momentum = momentum_.primitiveFieldRef();
forAllConstIter(typename DSMCCloud<ParcelType>, *this, iter)
for (const ParcelType& p : *this)
{
const ParcelType& p = iter();
const label celli = p.cell();
rhoN[celli]++;
@ -692,7 +691,7 @@ Foam::DSMCCloud<ParcelType>::DSMCCloud
const fvMesh& mesh,
const IOdictionary& dsmcInitialiseDict
)
:
:
Cloud<ParcelType>(mesh, cloudName, false),
DSMCBaseCloud(),
cloudName_(cloudName),
@ -1038,13 +1037,11 @@ void Foam::DSMCCloud<ParcelType>::dumpParticlePositions() const
+ this->db().time().timeName() + ".obj"
);
forAllConstIter(typename DSMCCloud<ParcelType>, *this, iter)
for (const ParcelType& p : *this)
{
const ParcelType& p = iter();
pObj<< "v " << p.position().x()
<< " " << p.position().y()
<< " " << p.position().z()
<< ' ' << p.position().y()
<< ' ' << p.position().z()
<< nl;
}

18
src/lagrangian/DSMC/clouds/Templates/DSMCCloud/DSMCCloudI.H
View File

@ -2,7 +2,7 @@
========= |
\\ / F ield | OpenFOAM: The Open Source CFD Toolbox
\\ / O peration |
\\ / A nd |
\\ / A nd | Copyright (C) 2019 OpenCFD Ltd.
\\/ M anipulation |
-------------------------------------------------------------------------------
| Copyright (C) 2011-2016 OpenFOAM Foundation
@ -259,10 +259,8 @@ inline Foam::scalar Foam::DSMCCloud<ParcelType>::massInSystem() const
{
scalar sysMass = 0.0;
forAllConstIter(typename DSMCCloud<ParcelType>, *this, iter)
for (const ParcelType& p : *this)
{
const ParcelType& p = iter();
const typename ParcelType::constantProperties& cP = constProps
(
p.typeId()
@ -280,10 +278,8 @@ inline Foam::vector Foam::DSMCCloud<ParcelType>::linearMomentumOfSystem() const
{
vector linearMomentum(Zero);
forAllConstIter(typename DSMCCloud<ParcelType>, *this, iter)
for (const ParcelType& p : *this)
{
const ParcelType& p = iter();
const typename ParcelType::constantProperties& cP = constProps
(
p.typeId()
@ -302,10 +298,8 @@ Foam::DSMCCloud<ParcelType>::linearKineticEnergyOfSystem() const
{
scalar linearKineticEnergy = 0.0;
forAllConstIter(typename DSMCCloud<ParcelType>, *this, iter)
for (const ParcelType& p : *this)
{
const ParcelType& p = iter();
const typename ParcelType::constantProperties& cP = constProps
(
p.typeId()
@ -324,10 +318,8 @@ Foam::DSMCCloud<ParcelType>::internalEnergyOfSystem() const
{
scalar internalEnergy = 0.0;
forAllConstIter(typename DSMCCloud<ParcelType>, *this, iter)
for (const ParcelType& p : *this)
{
const ParcelType& p = iter();
internalEnergy += p.Ei();
}

14
src/lagrangian/DSMC/parcels/Templates/DSMCParcel/DSMCParcelIO.C
View File

@ -2,7 +2,7 @@
========= |
\\ / F ield | OpenFOAM: The Open Source CFD Toolbox
\\ / O peration |
\\ / A nd | Copyright (C) 2016 OpenCFD Ltd.
\\ / A nd | Copyright (C) 2016-2019 OpenCFD Ltd.
\\/ M anipulation |
-------------------------------------------------------------------------------
| Copyright (C) 2011-2017 OpenFOAM Foundation
@ -94,14 +94,12 @@ void Foam::DSMCParcel<ParcelType>::readFields(Cloud<DSMCParcel<ParcelType>>& c)
c.checkFieldIOobject(c, typeId);
label i = 0;
forAllIter(typename Cloud<DSMCParcel<ParcelType>>, c, iter)
for (DSMCParcel<ParcelType>& p : c)
{
DSMCParcel<ParcelType>& p = iter();
p.U_ = U[i];
p.Ei_ = Ei[i];
p.typeId_ = typeId[i];
i++;
++i;
}
}
@ -121,14 +119,12 @@ void Foam::DSMCParcel<ParcelType>::writeFields
IOField<label> typeId(c.fieldIOobject("typeId", IOobject::NO_READ), np);
label i = 0;
forAllConstIter(typename Cloud<DSMCParcel<ParcelType>>, c, iter)
for (const DSMCParcel<ParcelType>& p : c)
{
const DSMCParcel<ParcelType>& p = iter();
U[i] = p.U();
Ei[i] = p.Ei();
typeId[i] = p.typeId();
i++;
++i;
}
U.write(np > 0);

10
src/lagrangian/molecularDynamics/molecularMeasurements/distribution/distribution.C
View File

@ -2,7 +2,7 @@
========= |
\\ / F ield | OpenFOAM: The Open Source CFD Toolbox
\\ / O peration |
\\ / A nd |
\\ / A nd | Copyright (C) 2019 OpenCFD Ltd.
\\/ M anipulation |
-------------------------------------------------------------------------------
| Copyright (C) 2011-2016 OpenFOAM Foundation
@ -87,9 +87,9 @@ Foam::label Foam::distribution::totalEntries() const
{
label sumOfEntries = 0;
forAllConstIter(Map<label>, *this, iter)
forAllConstIters(*this, iter)
{
sumOfEntries += iter();
sumOfEntries += iter.val();
if (sumOfEntries < 0)
{
@ -115,9 +115,9 @@ Foam::scalar Foam::distribution::approxTotalEntries() const
{
scalar sumOfEntries = 0;
forAllConstIter(Map<label>, *this, iter)
forAllConstIters(*this, iter)
{
sumOfEntries += scalar(iter());
sumOfEntries += scalar(iter.val());
}
return sumOfEntries;

2
src/lagrangian/molecularDynamics/molecularMeasurements/distribution/distribution.H
View File

@ -2,7 +2,7 @@
========= |
\\ / F ield | OpenFOAM: The Open Source CFD Toolbox
\\ / O peration |
\\ / A nd |
\\ / A nd | Copyright (C) 2019 OpenCFD Ltd.
\\/ M anipulation |
-------------------------------------------------------------------------------
| Copyright (C) 2011-2016 OpenFOAM Foundation

32
src/lagrangian/molecularDynamics/molecule/mdTools/calculateAutoCorrelationFunctions.H
View File

@ -2,7 +2,7 @@
========= |
\\ / F ield | OpenFOAM: The Open Source CFD Toolbox
\\ / O peration |
\\ / A nd |
\\ / A nd | Copyright (C) 2019 OpenCFD Ltd.
\\/ M anipulation |
-------------------------------------------------------------------------------
| Copyright (C) 2011-2016 OpenFOAM Foundation
@ -31,9 +31,11 @@ if (mesh.time().timeIndex() % vacf.sampleSteps() == 0)
label uV = 0;
forAllConstIter(IDLList<molecule>, molecules, mol)
for (const molecule& mol : molecules)
{
uVals[uV++] = mol().U();
uVals[uV] = mol.U();
++uV;
}
vacf.calculateCorrelationFunction(uVals);
@ -43,19 +45,19 @@ if (mesh.time().timeIndex() % pacf.sampleSteps() == 0)
{
vector p = Zero;
forAllConstIter(IDLList<molecule>, molecules, mol)
for (const molecule& mol : molecules)
{
p.x() +=
mol().mass() * mol().U().y() * mol().U().z()
+ 0.5*mol().rf().yz();
mol.mass() * mol.U().y() * mol.U().z()
+ 0.5*mol.rf().yz();
p.y() +=
mol().mass() * mol().U().z() * mol().U().x()
+ 0.5*mol().rf().zx();
mol.mass() * mol.U().z() * mol.U().x()
+ 0.5*mol.rf().zx();
p.z() +=
mol().mass() * mol().U().x() * mol().U().y()
+ 0.5*mol().rf().xy();
mol.mass() * mol.U().x() * mol.U().y()
+ 0.5*mol.rf().xy();
}
pacf.calculateCorrelationFunction(p);
@ -65,14 +67,14 @@ if (mesh.time().timeIndex() % hfacf.sampleSteps() == 0)
{
vector s = Zero;
forAllConstIter(IDLList<molecule>, molecules, mol)
for (const molecule& mol : molecules)
{
s +=
(
0.5*mol().mass()*magSqr(mol().U())
+ mol().potentialEnergy()
)*mol().U()
+ 0.5*(mol().rf() & mol().U());
0.5*mol.mass()*magSqr(mol.U())
+ mol.potentialEnergy()
)*mol.U()
+ 0.5*(mol.rf() & mol.U());
}
hfacf.calculateCorrelationFunction(s);

24
src/lagrangian/molecularDynamics/molecule/mdTools/meanMomentumEnergyAndNMols.H
View File

@ -2,7 +2,7 @@
========= |
\\ / F ield | OpenFOAM: The Open Source CFD Toolbox
\\ / O peration |
\\ / A nd |
\\ / A nd | Copyright (C) 2019 OpenCFD Ltd.
\\/ M anipulation |
-------------------------------------------------------------------------------
| Copyright (C) 2011-2016 OpenFOAM Foundation
@ -56,15 +56,15 @@ label singleStepNMols = molecules.size();
label singleStepDOFs = 0;
{
forAllConstIter(IDLList<molecule>, molecules, mol)
for (const molecule& mol : molecules)
{
const label molId = mol().id();
const label molId = mol.id();
scalar molMass(molecules.constProps(molId).mass());
singleStepTotalMass += molMass;
//singleStepCentreOfMass += mol().position()*molMass;
//singleStepCentreOfMass += mol.position()*molMass;
}
// if (singleStepNMols)
@ -72,9 +72,9 @@ label singleStepDOFs = 0;
// singleStepCentreOfMass /= singleStepTotalMass;
// }
forAllConstIter(IDLList<molecule>, molecules, mol)
for (const molecule& mol : molecules)
{
const label molId = mol().id();
const label molId = mol.id();
const molecule::constantProperties cP(molecules.constProps(molId));
@ -82,16 +82,16 @@ label singleStepDOFs = 0;
const diagTensor& molMoI(cP.momentOfInertia());
const vector& molV(mol().v());
const vector& molV(mol.v());
const vector molOmega(inv(molMoI) & mol().pi());
const vector molOmega(inv(molMoI) & mol.pi());
vector molPiGlobal = mol().Q() & mol().pi();
vector molPiGlobal = mol.Q() & mol.pi();
singleStepTotalLinearMomentum += molV * molMass;
singleStepTotalAngularMomentum += molPiGlobal;
//+((mol().position() - singleStepCentreOfMass) ^ (molV * molMass));
//+((mol.position() - singleStepCentreOfMass) ^ (molV * molMass));
if (mag(molV) > singleStepMaxVelocityMag)
{
@ -102,9 +102,9 @@ label singleStepDOFs = 0;
singleStepTotalAngularKE += 0.5*(molOmega & molMoI & molOmega);
singleStepTotalPE += mol().potentialEnergy();
singleStepTotalPE += mol.potentialEnergy();
singleStepTotalrDotf += tr(mol().rf());
singleStepTotalrDotf += tr(mol.rf());
singleStepDOFs += cP.degreesOfFreedom();
}

15
src/lagrangian/molecularDynamics/molecule/molecule/moleculeIO.C
View File

@ -2,7 +2,7 @@
========= |
\\ / F ield | OpenFOAM: The Open Source CFD Toolbox
\\ / O peration |
\\ / A nd | Copyright (C) 2016 OpenCFD Ltd.
\\ / A nd | Copyright (C) 2016-2019 OpenCFD Ltd.
\\/ M anipulation |
-------------------------------------------------------------------------------
| Copyright (C) 2011-2017 OpenFOAM Foundation
@ -128,10 +128,8 @@ void Foam::molecule::readFields(Cloud<molecule>& mC)
mC.checkFieldIOobject(mC, id);
label i = 0;
forAllIter(moleculeCloud, mC, iter)
for (molecule& mol : mC)
{
molecule& mol = iter();
mol.Q_ = Q[i];
mol.v_ = v[i];
mol.a_ = a[i];
@ -140,7 +138,8 @@ void Foam::molecule::readFields(Cloud<molecule>& mC)
mol.specialPosition_ = specialPosition[i];
mol.special_ = special[i];
mol.id_ = id[i];
i++;
++i;
}
}
@ -197,10 +196,8 @@ void Foam::molecule::writeFields(const Cloud<molecule>& mC)
);
label i = 0;
forAllConstIter(moleculeCloud, mC, iter)
for (const molecule& mol : mC)
{
const molecule& mol = iter();
Q[i] = mol.Q_;
v[i] = mol.v_;
a[i] = mol.a_;
@ -217,7 +214,7 @@ void Foam::molecule::writeFields(const Cloud<molecule>& mC)
orientation2[i] = mol.Q_ & vector(0,1,0);
orientation3[i] = mol.Q_ & vector(0,0,1);
i++;
++i;
}
const bool valid = np > 0;

88
src/lagrangian/molecularDynamics/molecule/moleculeCloud/moleculeCloud.C
View File

@ -2,7 +2,7 @@
========= |
\\ / F ield | OpenFOAM: The Open Source CFD Toolbox
\\ / O peration |
\\ / A nd |
\\ / A nd | Copyright (C) 2019 OpenCFD Ltd.
\\/ M anipulation |
-------------------------------------------------------------------------------
| Copyright (C) 2011-2017 OpenFOAM Foundation
@ -97,32 +97,32 @@ void Foam::moleculeCloud::buildConstProps()
void Foam::moleculeCloud::setSiteSizesAndPositions()
{
forAllIter(moleculeCloud, *this, mol)
for (molecule& mol : *this)
{
const molecule::constantProperties& cP = constProps(mol().id());
const molecule::constantProperties& cP = constProps(mol.id());
mol().setSiteSizes(cP.nSites());
mol.setSiteSizes(cP.nSites());
mol().setSitePositions(cP);
mol.setSitePositions(cP);
}
}
void Foam::moleculeCloud::buildCellOccupancy()
{
forAll(cellOccupancy_, cO)
for (auto& list : cellOccupancy_)
{
cellOccupancy_[cO].clear();
list.clear();
}
forAllIter(moleculeCloud, *this, mol)
for (molecule& mol : *this)
{
cellOccupancy_[mol().cell()].append(&mol());
cellOccupancy_[mol.cell()].append(&mol);
}
forAll(cellOccupancy_, cO)
for (auto& list : cellOccupancy_)
{
cellOccupancy_[cO].shrink();
list.shrink();
}
}
@ -191,12 +191,7 @@ void Foam::moleculeCloud::calculatePairForce()
IDLList<molecule>& refMols = referredMols[r];
forAllIter
(
IDLList<molecule>,
refMols,
refMol
)
for (molecule& refMol : refMols)
{
forAll(realCells, rC)
{
@ -206,7 +201,7 @@ void Foam::moleculeCloud::calculatePairForce()
{
molI = celli[cellIMols];
evaluatePair(*molI, refMol());
evaluatePair(*molI, refMol);
}
}
}
@ -219,24 +214,24 @@ void Foam::moleculeCloud::calculateTetherForce()
{
const tetherPotentialList& tetherPot(pot_.tetherPotentials());
forAllIter(moleculeCloud, *this, mol)
for (molecule& mol : *this)
{
if (mol().tethered())
if (mol.tethered())
{
vector rIT = mol().position() - mol().specialPosition();
vector rIT = mol.position() - mol.specialPosition();
label idI = mol().id();
label idI = mol.id();
scalar massI = constProps(idI).mass();
vector fIT = tetherPot.force(idI, rIT);
mol().a() += fIT/massI;
mol.a() += fIT/massI;
mol().potentialEnergy() += tetherPot.energy(idI, rIT);
mol.potentialEnergy() += tetherPot.energy(idI, rIT);
// What to do here?
// mol().rf() += rIT*fIT;
// mol.rf() += rIT*fIT;
}
}
}
@ -244,9 +239,9 @@ void Foam::moleculeCloud::calculateTetherForce()
void Foam::moleculeCloud::calculateExternalForce()
{
forAllIter(moleculeCloud, *this, mol)
for (molecule& mol : *this)
{
mol().a() += pot_.gravity();
mol.a() += pot_.gravity();
}
}
@ -382,14 +377,9 @@ void Foam::moleculeCloud::removeHighEnergyOverlaps()
{
IDLList<molecule>& refMols = referredMols[r];
forAllIter
(
IDLList<molecule>,
refMols,
refMol
)
for (molecule& refMol : refMols)
{
molJ = &refMol();
molJ = &refMol;
const List<label>& realCells = ril[r];
@ -489,10 +479,8 @@ void Foam::moleculeCloud::initialiseMolecules
<< abort(FatalError);
}
forAll(cellZones, z)
for (const cellZone& zone : cellZones)
{
const cellZone& zone(cellZones[z]);
if (zone.size())
{
if (!mdInitialiseDict.found(zone.name()))
@ -1041,9 +1029,9 @@ Foam::label Foam::moleculeCloud::nSites() const
{
label n = 0;
forAllConstIter(moleculeCloud, *this, mol)
for (const molecule& mol : *this)
{
n += constProps(mol().id()).nSites();
n += constProps(mol.id()).nSites();
}
return n;
@ -1135,13 +1123,13 @@ void Foam::moleculeCloud::calculateForce()
buildCellOccupancy();
// Set accumulated quantities to zero
forAllIter(moleculeCloud, *this, mol)
for (molecule& mol : *this)
{
mol().siteForces() = Zero;
mol.siteForces() = Zero;
mol().potentialEnergy() = 0.0;
mol.potentialEnergy() = 0.0;
mol().rf() = Zero;
mol.rf() = Zero;
}
calculatePairForce();
@ -1172,11 +1160,11 @@ void Foam::moleculeCloud::applyConstraintsAndThermostats
<< "----------------------------------------"
<< endl;
forAllIter(moleculeCloud, *this, mol)
for (molecule& mol : *this)
{
mol().v() *= temperatureCorrectionFactor;
mol.v() *= temperatureCorrectionFactor;
mol().pi() *= temperatureCorrectionFactor;
mol.pi() *= temperatureCorrectionFactor;
}
}
@ -1187,13 +1175,13 @@ void Foam::moleculeCloud::writeXYZ(const fileName& fName) const
os << nSites() << nl << "moleculeCloud site positions in angstroms" << nl;
forAllConstIter(moleculeCloud, *this, mol)
for (const molecule& mol : *this)
{
const molecule::constantProperties& cP = constProps(mol().id());
const molecule::constantProperties& cP = constProps(mol.id());
forAll(mol().sitePositions(), i)
forAll(mol.sitePositions(), i)
{
const point& sP = mol().sitePositions()[i];
const point& sP = mol.sitePositions()[i];
os << pot_.siteIdList()[cP.siteIds()[i]]
<< ' ' << sP.x()*1e10

25
src/lagrangian/molecularDynamics/molecule/moleculeCloud/moleculeCloud.H
View File

@ -2,7 +2,7 @@
========= |
\\ / F ield | OpenFOAM: The Open Source CFD Toolbox
\\ / O peration |
\\ / A nd |
\\ / A nd | Copyright (C) 2019 OpenCFD Ltd.
\\/ M anipulation |
-------------------------------------------------------------------------------
| Copyright (C) 2011-2017 OpenFOAM Foundation
@ -32,7 +32,6 @@ SourceFiles
moleculeCloudI.H
moleculeCloud.C
\*---------------------------------------------------------------------------*/
#ifndef moleculeCloud_H
@ -60,10 +59,7 @@ class moleculeCloud
:
public Cloud<molecule>
{
private:
// Private data
// Private Data
const polyMesh& mesh_;
@ -179,22 +175,21 @@ public:
);
// Access
// Access
inline const polyMesh& mesh() const;
inline const polyMesh& mesh() const;
inline const potential& pot() const;
inline const potential& pot() const;
inline const List<DynamicList<molecule*>>& cellOccupancy() const;
inline const List<DynamicList<molecule*>>& cellOccupancy() const;
inline const InteractionLists<molecule>& il() const;
inline const InteractionLists<molecule>& il() const;
inline const List<molecule::constantProperties> constProps() const;
inline const List<molecule::constantProperties> constProps() const;
inline const molecule::constantProperties&
constProps(label id) const;
inline const molecule::constantProperties& constProps(label id) const;
inline Random& rndGen();
inline Random& rndGen();
// Member Operators