From 534920b67f48517497b78a68a0fa7a6edf74774c Mon Sep 17 00:00:00 2001
From: Mark Olesen <Mark.Olesen@esi-group.com>
Date: Mon, 7 Jan 2019 09:20:51 +0100
Subject: [PATCH] ENH: for-range, forAllIters() ... in
lagrangian/molecularDynamics/
- reduced clutter when iterating over containers
---
.../clouds/Templates/DSMCCloud/DSMCCloud.C | 25 +++---
.../clouds/Templates/DSMCCloud/DSMCCloudI.H | 18 ++--
.../Templates/DSMCParcel/DSMCParcelIO.C | 14 ++-
.../distribution/distribution.C | 10 +--
.../distribution/distribution.H | 2 +-
.../calculateAutoCorrelationFunctions.H | 32 +++----
.../mdTools/meanMomentumEnergyAndNMols.H | 24 ++---
.../molecule/molecule/moleculeIO.C | 15 ++--
.../molecule/moleculeCloud/moleculeCloud.C | 88 ++++++++-----------
.../molecule/moleculeCloud/moleculeCloud.H | 25 +++---
10 files changed, 110 insertions(+), 143 deletions(-)
diff --git a/src/lagrangian/DSMC/clouds/Templates/DSMCCloud/DSMCCloud.C b/src/lagrangian/DSMC/clouds/Templates/DSMCCloud/DSMCCloud.C
index 250c3f8e740..7e128716da1 100644
--- a/src/lagrangian/DSMC/clouds/Templates/DSMCCloud/DSMCCloud.C
+++ b/src/lagrangian/DSMC/clouds/Templates/DSMCCloud/DSMCCloud.C
@@ -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;
}
diff --git a/src/lagrangian/DSMC/clouds/Templates/DSMCCloud/DSMCCloudI.H b/src/lagrangian/DSMC/clouds/Templates/DSMCCloud/DSMCCloudI.H
index d0e96515af5..91182dfd01a 100644
--- a/src/lagrangian/DSMC/clouds/Templates/DSMCCloud/DSMCCloudI.H
+++ b/src/lagrangian/DSMC/clouds/Templates/DSMCCloud/DSMCCloudI.H
@@ -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();
}
diff --git a/src/lagrangian/DSMC/parcels/Templates/DSMCParcel/DSMCParcelIO.C b/src/lagrangian/DSMC/parcels/Templates/DSMCParcel/DSMCParcelIO.C
index c0662194527..556b0a8f285 100644
--- a/src/lagrangian/DSMC/parcels/Templates/DSMCParcel/DSMCParcelIO.C
+++ b/src/lagrangian/DSMC/parcels/Templates/DSMCParcel/DSMCParcelIO.C
@@ -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);
diff --git a/src/lagrangian/molecularDynamics/molecularMeasurements/distribution/distribution.C b/src/lagrangian/molecularDynamics/molecularMeasurements/distribution/distribution.C
index a8ac9eec4aa..82d25034fe0 100644
--- a/src/lagrangian/molecularDynamics/molecularMeasurements/distribution/distribution.C
+++ b/src/lagrangian/molecularDynamics/molecularMeasurements/distribution/distribution.C
@@ -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;
diff --git a/src/lagrangian/molecularDynamics/molecularMeasurements/distribution/distribution.H b/src/lagrangian/molecularDynamics/molecularMeasurements/distribution/distribution.H
index fc739019c96..2514313d1f6 100644
--- a/src/lagrangian/molecularDynamics/molecularMeasurements/distribution/distribution.H
+++ b/src/lagrangian/molecularDynamics/molecularMeasurements/distribution/distribution.H
@@ -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
diff --git a/src/lagrangian/molecularDynamics/molecule/mdTools/calculateAutoCorrelationFunctions.H b/src/lagrangian/molecularDynamics/molecule/mdTools/calculateAutoCorrelationFunctions.H
index 2418e86fdb6..d41bca24c34 100644
--- a/src/lagrangian/molecularDynamics/molecule/mdTools/calculateAutoCorrelationFunctions.H
+++ b/src/lagrangian/molecularDynamics/molecule/mdTools/calculateAutoCorrelationFunctions.H
@@ -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);
diff --git a/src/lagrangian/molecularDynamics/molecule/mdTools/meanMomentumEnergyAndNMols.H b/src/lagrangian/molecularDynamics/molecule/mdTools/meanMomentumEnergyAndNMols.H
index 34aab16ee97..08a8492f87f 100644
--- a/src/lagrangian/molecularDynamics/molecule/mdTools/meanMomentumEnergyAndNMols.H
+++ b/src/lagrangian/molecularDynamics/molecule/mdTools/meanMomentumEnergyAndNMols.H
@@ -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();
}
diff --git a/src/lagrangian/molecularDynamics/molecule/molecule/moleculeIO.C b/src/lagrangian/molecularDynamics/molecule/molecule/moleculeIO.C
index d15a321bd97..a210a2c55eb 100644
--- a/src/lagrangian/molecularDynamics/molecule/molecule/moleculeIO.C
+++ b/src/lagrangian/molecularDynamics/molecule/molecule/moleculeIO.C
@@ -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;
diff --git a/src/lagrangian/molecularDynamics/molecule/moleculeCloud/moleculeCloud.C b/src/lagrangian/molecularDynamics/molecule/moleculeCloud/moleculeCloud.C
index 8a20490eb72..e9ae8c838ba 100644
--- a/src/lagrangian/molecularDynamics/molecule/moleculeCloud/moleculeCloud.C
+++ b/src/lagrangian/molecularDynamics/molecule/moleculeCloud/moleculeCloud.C
@@ -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
diff --git a/src/lagrangian/molecularDynamics/molecule/moleculeCloud/moleculeCloud.H b/src/lagrangian/molecularDynamics/molecule/moleculeCloud/moleculeCloud.H
index 4543d127d7f..d5bbf7e7e1e 100644
--- a/src/lagrangian/molecularDynamics/molecule/moleculeCloud/moleculeCloud.H
+++ b/src/lagrangian/molecularDynamics/molecule/moleculeCloud/moleculeCloud.H
@@ -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
--
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