mirror of
https://develop.openfoam.com/Development/openfoam.git
synced 2025-11-28 03:28:01 +00:00
Dynamics fixed - using notation from Dullweber et al, storing body local angular momentum and torque. Care required when measuring global angular momentum.
This commit is contained in:
graham
@ -48,9 +48,29 @@ scalar singleStepTotalPE = 0.0;
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scalar singleStepTotalrDotf = 0.0;
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vector singleStepCentreOfMass(vector::zero);
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{
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IDLList<molecule>::iterator mol(molecules.begin());
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for
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(
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mol = molecules.begin();
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mol != molecules.end();
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++mol
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)
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{
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label molId = mol().id();
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scalar molMass(molecules.constProps(molId).mass());
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singleStepTotalMass += molMass;
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singleStepCentreOfMass += mol().position()*molMass;
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}
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singleStepCentreOfMass /= singleStepTotalMass;
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for
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(
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mol = molecules.begin();
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@ -66,13 +86,19 @@ scalar singleStepTotalrDotf = 0.0;
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const vector& molV(mol().v());
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const vector& molOmega(mol().omega());
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const vector& molOmega(inv(molMoI) & mol().pi());
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// Info<< mol().pi()
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// << nl << molOmega
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// << nl << (molOmega & mol().pi())/(mag(molOmega) * mag(mol().pi()))
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// << endl;
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vector molPiGlobal = mol().Q() & mol().pi();
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singleStepTotalLinearMomentum += molV * molMass;
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singleStepTotalAngularMomentum += (molMoI & molOmega);
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singleStepTotalMass += molMass;
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singleStepTotalAngularMomentum += molPiGlobal
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+((mol().position() - singleStepCentreOfMass) ^ (molV * molMass));
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if(mag(molV) > singleStepMaxVelocityMag)
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{
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@ -123,7 +149,8 @@ if (singleStepNMols)
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<< "Average linear momentum per mol = "
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<< singleStepTotalLinearMomentum/singleStepNMols << nl
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<< "Average angular momentum per mol = "
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<< singleStepTotalAngularMomentum/singleStepNMols << nl
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<< singleStepTotalAngularMomentum << ' '
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<< mag(singleStepTotalAngularMomentum)/singleStepNMols << nl
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<< "Maximum |velocity| = "
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<< singleStepMaxVelocityMag << nl
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<< "Average linear KE per mol = "
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@ -31,45 +31,36 @@ License
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// * * * * * * * * * * * * * Private Member Functions * * * * * * * * * * * //
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Foam::tensor Foam::molecule::rotationTensor(scalar deltaT) const
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Foam::tensor Foam::molecule::rotationTensorX(scalar phi) const
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{
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scalar phi1 = 0.5*deltaT*omega_.x();
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tensor U1
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return tensor
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(
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tensor
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(
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1, 0, 0,
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0, Foam::cos(phi1), -Foam::sin(phi1),
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0, Foam::sin(phi1), Foam::cos(phi1)
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)
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1, 0, 0,
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0, Foam::cos(phi), -Foam::sin(phi),
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0, Foam::sin(phi), Foam::cos(phi)
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);
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}
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scalar phi2 = 0.5*deltaT*omega_.y();
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tensor U2
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Foam::tensor Foam::molecule::rotationTensorY(scalar phi) const
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{
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return tensor
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(
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tensor
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(
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Foam::cos(phi2), 0, Foam::sin(phi2),
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0, 1, 0,
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-Foam::sin(phi2), 0, Foam::cos(phi2)
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)
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Foam::cos(phi), 0, Foam::sin(phi),
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0, 1, 0,
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-Foam::sin(phi), 0, Foam::cos(phi)
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);
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}
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scalar phi3 = deltaT*omega_.z();
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tensor U3
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Foam::tensor Foam::molecule::rotationTensorZ(scalar phi) const
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{
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return tensor
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(
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tensor
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(
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Foam::cos(phi3), -Foam::sin(phi3), 0,
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Foam::sin(phi3), Foam::cos(phi3), 0,
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0, 0, 1
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)
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Foam::cos(phi), -Foam::sin(phi), 0,
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Foam::sin(phi), Foam::cos(phi), 0,
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0, 0, 1
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);
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return (U1 & U2 & U3 & U2 & U1);
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}
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@ -89,14 +80,17 @@ Foam::molecule::trackData::trackData
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// * * * * * * * * * * * * * * * Member Functions * * * * * * * * * * * * * //
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bool Foam::molecule::move(molecule::trackData& td)
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{
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td.switchProcessor = false;
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td.keepParticle = true;
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const constantProperties& constProps(td.molCloud().constProps(id_));
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const diagTensor& momentOfInertia(constProps.momentOfInertia());
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scalar deltaT = cloud().pMesh().time().deltaT().value();
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scalar tEnd = (1.0 - stepFraction())*deltaT;
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scalar dtMax = tEnd;
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if (td.part() == 0)
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{
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@ -105,12 +99,15 @@ bool Foam::molecule::move(molecule::trackData& td)
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v_ += 0.5*deltaT*a_;
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omega_ += 0.5*deltaT*alpha_;
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pi_ += 0.5*deltaT*tau_;
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}
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else if (td.part() == 1)
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{
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// Leapfrog tracking part
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scalar tEnd = (1.0 - stepFraction())*deltaT;
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scalar dtMax = tEnd;
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while (td.keepParticle && !td.switchProcessor && tEnd > ROOTVSMALL)
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{
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// set the lagrangian time-step
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@ -128,22 +125,40 @@ bool Foam::molecule::move(molecule::trackData& td)
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// but after tracking stage, i.e. rotation carried once linear motion
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// complete.
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R_ = R_ & rotationTensor(deltaT);
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tensor R;
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setSitePositions(td.molCloud().constProps(id_));
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R = rotationTensorX(0.5*deltaT*pi_.x()/momentOfInertia.xx());
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pi_ = R & pi_;
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Q_ = Q_ & R.T();
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R = rotationTensorY(0.5*deltaT*pi_.y()/momentOfInertia.yy());
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pi_ = R & pi_;
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Q_ = Q_ & R.T();
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R = rotationTensorZ(deltaT*pi_.z()/momentOfInertia.zz());
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pi_ = R & pi_;
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Q_ = Q_ & R.T();
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R = rotationTensorY(0.5*deltaT*pi_.y()/momentOfInertia.yy());
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pi_ = R & pi_;
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Q_ = Q_ & R.T();
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R = rotationTensorX(0.5*deltaT*pi_.x()/momentOfInertia.xx());
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pi_ = R & pi_;
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Q_ = Q_ & R.T();
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setSitePositions(constProps);
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}
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else if (td.part() == 3)
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{
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// Second leapfrog velocity adjust part, required after tracking+force
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// part
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const diagTensor& I(td.molCloud().constProps(id_).momentOfInertia());
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scalar m = td.molCloud().constProps(id_).mass();
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scalar m = constProps.mass();
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a_ = vector::zero;
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vector tau(vector::zero);
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tau_ = vector::zero;
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forAll(siteForces_, s)
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{
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@ -151,14 +166,12 @@ bool Foam::molecule::move(molecule::trackData& td)
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a_ += f/m;
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tau += (sitePositions_[s] - position_) ^ f;
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tau_ += ((Q_.T() & f) ^ constProps.siteReferencePositions()[s]);
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}
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alpha_ = R_ & inv(I) & R_.T() & tau;
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v_ += 0.5*deltaT*a_;
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omega_ += 0.5*deltaT*alpha_;
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pi_ += 0.5*deltaT*tau_;
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}
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else
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{
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@ -171,6 +184,88 @@ bool Foam::molecule::move(molecule::trackData& td)
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return td.keepParticle;
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}
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// bool Foam::molecule::move(molecule::trackData& td)
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// {
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// td.switchProcessor = false;
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// td.keepParticle = true;
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// scalar deltaT = cloud().pMesh().time().deltaT().value();
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// scalar tEnd = (1.0 - stepFraction())*deltaT;
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// scalar dtMax = tEnd;
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// if (td.part() == 0)
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// {
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// // First leapfrog velocity adjust part, required before tracking+force
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// // part
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// v_ += 0.5*deltaT*a_;
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// omega_ += 0.5*deltaT*alpha_;
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// }
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// else if (td.part() == 1)
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// {
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// // Leapfrog tracking part
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// while (td.keepParticle && !td.switchProcessor && tEnd > ROOTVSMALL)
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// {
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// // set the lagrangian time-step
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// scalar dt = min(dtMax, tEnd);
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// dt *= trackToFace(position() + dt*v_, td);
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// tEnd -= dt;
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// stepFraction() = 1.0 - tEnd/deltaT;
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// }
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// }
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// else if (td.part() == 2)
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// {
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// // Leapfrog orientation adjustment, carried out before force calculation
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// // but after tracking stage, i.e. rotation carried once linear motion
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// // complete.
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// R_ = R_ & rotationTensor(deltaT);
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// setSitePositions(td.molCloud().constProps(id_));
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// }
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// else if (td.part() == 3)
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// {
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// // Second leapfrog velocity adjust part, required after tracking+force
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// // part
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// const diagTensor& I(td.molCloud().constProps(id_).momentOfInertia());
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// scalar m = td.molCloud().constProps(id_).mass();
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// a_ = vector::zero;
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// vector tau(vector::zero);
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// forAll(siteForces_, s)
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// {
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// const vector& f = siteForces_[s];
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// a_ += f/m;
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// tau += (sitePositions_[s] - position_) ^ f;
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// }
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// alpha_ = R_ & inv(I) & R_.T() & tau;
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// v_ += 0.5*deltaT*a_;
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// omega_ += 0.5*deltaT*alpha_;
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// }
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// else
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// {
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// FatalErrorIn("molecule::move(molecule::trackData& td)") << nl
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// << td.part()
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// << " is an invalid part of the integration method."
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// << abort(FatalError);
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// }
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// return td.keepParticle;
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// }
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void Foam::molecule::transformProperties(const tensor& T)
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{}
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@ -187,7 +282,7 @@ void Foam::molecule::transformProperties(const vector& separation)
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void Foam::molecule::setSitePositions(const constantProperties& constProps)
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{
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sitePositions_ = position_ + (R_ & constProps.siteReferencePositions());
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sitePositions_ = position_ + (Q_ & constProps.siteReferencePositions());
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}
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@ -177,15 +177,15 @@ private:
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// -# Don't go scalar-label, scalar-label, because in 64bit mode,
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// the labels will be padded by 4bytes.
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tensor R_;
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tensor Q_;
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vector v_;
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vector a_;
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vector omega_;
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vector pi_;
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vector alpha_;
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vector tau_;
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List<vector> siteForces_;
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@ -204,7 +204,11 @@ private:
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// Private Member Functions
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tensor rotationTensor(scalar deltaT) const;
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tensor rotationTensorX(scalar deltaT) const;
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tensor rotationTensorY(scalar deltaT) const;
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tensor rotationTensorZ(scalar deltaT) const;
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public:
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@ -218,11 +222,11 @@ public:
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const Cloud<molecule>& c,
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const vector& position,
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const label celli,
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const tensor& R,
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const tensor& Q,
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const vector& v,
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const vector& a,
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const vector& omega,
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const vector& alpha,
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const vector& pi,
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const vector& tau,
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const vector& specialPosition,
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const constantProperties& constProps,
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const label special,
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@ -257,8 +261,8 @@ public:
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// Access
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inline const tensor& R() const;
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inline tensor& R();
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inline const tensor& Q() const;
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inline tensor& Q();
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inline const vector& v() const;
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inline vector& v();
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@ -266,11 +270,11 @@ public:
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inline const vector& a() const;
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inline vector& a();
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inline const vector& omega() const;
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inline vector& omega();
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inline const vector& pi() const;
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inline vector& pi();
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inline const vector& alpha() const;
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inline vector& alpha();
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inline const vector& tau() const;
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inline vector& tau();
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inline const List<vector>& siteForces() const;
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inline List<vector>& siteForces();
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@ -66,11 +66,11 @@ inline Foam::molecule::molecule
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const Cloud<molecule>& c,
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const vector& position,
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const label celli,
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const tensor& R,
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const tensor& Q,
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const vector& v,
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const vector& a,
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const vector& omega,
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const vector& alpha,
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const vector& pi,
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const vector& tau,
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const vector& specialPosition,
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const constantProperties& constProps,
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const label special,
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@ -79,11 +79,11 @@ inline Foam::molecule::molecule
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)
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:
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Particle<molecule>(c, position, celli),
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R_(R),
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Q_(Q),
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v_(v),
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a_(a),
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omega_(omega),
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alpha_(alpha),
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pi_(pi),
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tau_(tau),
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siteForces_(constProps.nSites(), vector::zero),
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sitePositions_(constProps.nSites()),
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specialPosition_(specialPosition),
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@ -250,15 +250,15 @@ inline Foam::label Foam::molecule::trackData::part() const
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// * * * * * * * * * * * * molecule Member Functions * * * * * * * * * * * * //
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inline const Foam::tensor& Foam::molecule::R() const
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inline const Foam::tensor& Foam::molecule::Q() const
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{
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return R_;
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return Q_;
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}
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inline Foam::tensor& Foam::molecule::R()
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inline Foam::tensor& Foam::molecule::Q()
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{
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return R_;
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return Q_;
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}
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@ -286,27 +286,27 @@ inline Foam::vector& Foam::molecule::a()
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}
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inline const Foam::vector& Foam::molecule::omega() const
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inline const Foam::vector& Foam::molecule::pi() const
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{
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return omega_;
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return pi_;
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}
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inline Foam::vector& Foam::molecule::omega()
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inline Foam::vector& Foam::molecule::pi()
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{
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return omega_;
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return pi_;
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}
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inline const Foam::vector& Foam::molecule::alpha() const
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inline const Foam::vector& Foam::molecule::tau() const
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{
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return alpha_;
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return tau_;
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}
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inline Foam::vector& Foam::molecule::alpha()
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inline Foam::vector& Foam::molecule::tau()
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{
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return alpha_;
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return tau_;
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}
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||||
|
||||
|
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@ -38,11 +38,11 @@ Foam::molecule::molecule
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)
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||||
:
|
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Particle<molecule>(cloud, is),
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R_(tensor::zero),
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Q_(tensor::zero),
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v_(vector::zero),
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a_(vector::zero),
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omega_(vector::zero),
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alpha_(vector::zero),
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pi_(vector::zero),
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tau_(vector::zero),
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siteForces_(List<vector>(0,vector::zero)),
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sitePositions_(List<vector>(0,vector::zero)),
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specialPosition_(vector::zero),
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@ -58,11 +58,11 @@ Foam::molecule::molecule
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{
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if (is.format() == IOstream::ASCII)
|
||||
{
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||||
is >> R_;
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is >> Q_;
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is >> v_;
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is >> a_;
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||||
is >> omega_;
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is >> alpha_;
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is >> pi_;
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is >> tau_;
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is >> siteForces_;
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is >> sitePositions_;
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is >> specialPosition_;
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@ -75,12 +75,12 @@ Foam::molecule::molecule
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||||
{
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||||
is.read
|
||||
(
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||||
reinterpret_cast<char*>(&R_),
|
||||
sizeof(R_)
|
||||
reinterpret_cast<char*>(&Q_),
|
||||
sizeof(Q_)
|
||||
+ sizeof(v_)
|
||||
+ sizeof(a_)
|
||||
+ sizeof(omega_)
|
||||
+ sizeof(alpha_)
|
||||
+ sizeof(pi_)
|
||||
+ sizeof(tau_)
|
||||
+ sizeof(siteForces_)
|
||||
+ sizeof(sitePositions_)
|
||||
+ sizeof(specialPosition_)
|
||||
@ -107,8 +107,8 @@ void Foam::molecule::readFields(moleculeCloud& mC)
|
||||
return;
|
||||
}
|
||||
|
||||
IOField<tensor> R(mC.fieldIOobject("R", IOobject::MUST_READ));
|
||||
mC.checkFieldIOobject(mC, R);
|
||||
IOField<tensor> Q(mC.fieldIOobject("Q", IOobject::MUST_READ));
|
||||
mC.checkFieldIOobject(mC, Q);
|
||||
|
||||
IOField<vector> v(mC.fieldIOobject("v", IOobject::MUST_READ));
|
||||
mC.checkFieldIOobject(mC, v);
|
||||
@ -116,11 +116,11 @@ void Foam::molecule::readFields(moleculeCloud& mC)
|
||||
IOField<vector> a(mC.fieldIOobject("a", IOobject::MUST_READ));
|
||||
mC.checkFieldIOobject(mC, a);
|
||||
|
||||
IOField<vector> omega(mC.fieldIOobject("omega", IOobject::MUST_READ));
|
||||
mC.checkFieldIOobject(mC, omega);
|
||||
IOField<vector> pi(mC.fieldIOobject("pi", IOobject::MUST_READ));
|
||||
mC.checkFieldIOobject(mC, pi);
|
||||
|
||||
IOField<vector> alpha(mC.fieldIOobject("alpha", IOobject::MUST_READ));
|
||||
mC.checkFieldIOobject(mC, alpha);
|
||||
IOField<vector> tau(mC.fieldIOobject("tau", IOobject::MUST_READ));
|
||||
mC.checkFieldIOobject(mC, tau);
|
||||
|
||||
IOField<vector> specialPosition
|
||||
(
|
||||
@ -139,11 +139,11 @@ void Foam::molecule::readFields(moleculeCloud& mC)
|
||||
{
|
||||
molecule& mol = iter();
|
||||
|
||||
mol.R_ = R[i];
|
||||
mol.Q_ = Q[i];
|
||||
mol.v_ = v[i];
|
||||
mol.a_ = a[i];
|
||||
mol.omega_ = omega[i];
|
||||
mol.alpha_ = alpha[i];
|
||||
mol.pi_ = pi[i];
|
||||
mol.tau_ = tau[i];
|
||||
mol.specialPosition_ = specialPosition[i];
|
||||
mol.special_ = special[i];
|
||||
mol.id_ = id[i];
|
||||
@ -158,11 +158,11 @@ void Foam::molecule::writeFields(const moleculeCloud& mC)
|
||||
|
||||
label np = mC.size();
|
||||
|
||||
IOField<tensor> R(mC.fieldIOobject("R", IOobject::NO_READ), np);
|
||||
IOField<tensor> Q(mC.fieldIOobject("Q", IOobject::NO_READ), np);
|
||||
IOField<vector> v(mC.fieldIOobject("v", IOobject::NO_READ), np);
|
||||
IOField<vector> a(mC.fieldIOobject("a", IOobject::NO_READ), np);
|
||||
IOField<vector> omega(mC.fieldIOobject("omega", IOobject::NO_READ), np);
|
||||
IOField<vector> alpha(mC.fieldIOobject("alpha", IOobject::NO_READ), np);
|
||||
IOField<vector> pi(mC.fieldIOobject("pi", IOobject::NO_READ), np);
|
||||
IOField<vector> tau(mC.fieldIOobject("tau", IOobject::NO_READ), np);
|
||||
IOField<vector> specialPosition
|
||||
(
|
||||
mC.fieldIOobject("specialPosition", IOobject::NO_READ),
|
||||
@ -176,22 +176,22 @@ void Foam::molecule::writeFields(const moleculeCloud& mC)
|
||||
{
|
||||
const molecule& mol = iter();
|
||||
|
||||
R[i] = mol.R_;
|
||||
Q[i] = mol.Q_;
|
||||
v[i] = mol.v_;
|
||||
a[i] = mol.a_;
|
||||
omega[i] = mol.omega_;
|
||||
alpha[i] = mol.alpha_;
|
||||
pi[i] = mol.pi_;
|
||||
tau[i] = mol.tau_;
|
||||
specialPosition[i] = mol.specialPosition_;
|
||||
special[i] = mol.special_;
|
||||
id[i] = mol.id_;
|
||||
i++;
|
||||
}
|
||||
|
||||
R.write();
|
||||
Q.write();
|
||||
v.write();
|
||||
a.write();
|
||||
omega.write();
|
||||
alpha.write();
|
||||
pi.write();
|
||||
tau.write();
|
||||
specialPosition.write();
|
||||
special.write();
|
||||
id.write();
|
||||
@ -207,11 +207,11 @@ Foam::Ostream& Foam::operator<<(Ostream& os, const molecule& mol)
|
||||
os << token::SPACE << static_cast<const Particle<molecule>&>(mol)
|
||||
<< token::SPACE << mol.face()
|
||||
<< token::SPACE << mol.stepFraction()
|
||||
<< token::SPACE << mol.R_
|
||||
<< token::SPACE << mol.Q_
|
||||
<< token::SPACE << mol.v_
|
||||
<< token::SPACE << mol.a_
|
||||
<< token::SPACE << mol.omega_
|
||||
<< token::SPACE << mol.alpha_
|
||||
<< token::SPACE << mol.pi_
|
||||
<< token::SPACE << mol.tau_
|
||||
<< token::SPACE << mol.siteForces_
|
||||
<< token::SPACE << mol.sitePositions_
|
||||
<< token::SPACE << mol.specialPosition_
|
||||
@ -225,12 +225,12 @@ Foam::Ostream& Foam::operator<<(Ostream& os, const molecule& mol)
|
||||
os << static_cast<const Particle<molecule>&>(mol);
|
||||
os.write
|
||||
(
|
||||
reinterpret_cast<const char*>(&mol.R_),
|
||||
sizeof(mol.R_)
|
||||
reinterpret_cast<const char*>(&mol.Q_),
|
||||
sizeof(mol.Q_)
|
||||
+ sizeof(mol.v_)
|
||||
+ sizeof(mol.a_)
|
||||
+ sizeof(mol.omega_)
|
||||
+ sizeof(mol.alpha_)
|
||||
+ sizeof(mol.pi_)
|
||||
+ sizeof(mol.tau_)
|
||||
+ sizeof(mol.siteForces_)
|
||||
+ sizeof(mol.sitePositions_)
|
||||
+ sizeof(mol.specialPosition_)
|
||||
|
||||
@ -485,7 +485,7 @@ Foam::moleculeCloud::moleculeCloud
|
||||
// ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
|
||||
const Cloud<molecule>& cloud = *this;
|
||||
|
||||
vector position1 = vector(0,0,1.5e-9);
|
||||
vector position1 = vector(0,0,4e-9);
|
||||
|
||||
addParticle
|
||||
(
|
||||
@ -495,9 +495,9 @@ Foam::moleculeCloud::moleculeCloud
|
||||
position1,
|
||||
mesh_.findCell(position1),
|
||||
tensor(1, 0, 0, 0, 1, 0, 0, 0, 1),
|
||||
vector(34, 12, -65),
|
||||
vector(0,0,-150),
|
||||
vector::zero,
|
||||
vector(0.2, -0.012, 0.32),
|
||||
vector(1e-35, 2e-35, 3e-35),
|
||||
vector::zero,
|
||||
vector::zero,
|
||||
constProps(0),
|
||||
@ -506,7 +506,7 @@ Foam::moleculeCloud::moleculeCloud
|
||||
)
|
||||
);
|
||||
|
||||
vector position2 = vector(0,0,0);
|
||||
vector position2 = vector(0,0,-4e-9);
|
||||
|
||||
addParticle
|
||||
(
|
||||
@ -516,9 +516,9 @@ Foam::moleculeCloud::moleculeCloud
|
||||
position2,
|
||||
mesh_.findCell(position2),
|
||||
tensor(1, 0, 0, 0, 1, 0, 0, 0, 1),
|
||||
vector(0,0,150),
|
||||
vector::zero,
|
||||
vector::zero,
|
||||
vector(-0.4, 0.015, -0.2),
|
||||
vector(1e-35, 2e-35, 3e-35),
|
||||
vector::zero,
|
||||
vector::zero,
|
||||
constProps(1),
|
||||
|
||||
Reference in New Issue
Block a user