bool Foam::molecule::move
(
moleculeCloud& cloud,
trackingData& td,
const scalar trackTime
)
{
td.switchProcessor = false;
td.keepParticle = true;
const constantProperties& constProps(cloud.constProps(id_));
if (td.part() == 0)
{
// First leapfrog velocity adjust part, required before tracking+force
// part
v_ += 0.5*trackTime*a_;
pi_ += 0.5*trackTime*tau_;
}
else if (td.part() == 1)
{
// Leapfrog tracking part
while (td.keepParticle && !td.switchProcessor && stepFraction() < 1)
{
const scalar f = 1 - stepFraction();
trackToAndHitFace(f*trackTime*v_, f, cloud, td);
}
}
else if (td.part() == 2)
{
// Leapfrog orientation adjustment, carried out before force calculation
// but after tracking stage, i.e. rotation carried once linear motion
// complete.
if (!constProps.pointMolecule())
{
const diagTensor& momentOfInertia(constProps.momentOfInertia());
tensor R;
if (!constProps.linearMolecule())
{
R = rotationTensorX(0.5*trackTime*pi_.x()/momentOfInertia.xx());
pi_ = pi_ & R;
Q_ = Q_ & R;
}
R = rotationTensorY(0.5*trackTime*pi_.y()/momentOfInertia.yy());
pi_ = pi_ & R;
Q_ = Q_ & R;
R = rotationTensorZ(trackTime*pi_.z()/momentOfInertia.zz());
pi_ = pi_ & R;
Q_ = Q_ & R;
R = rotationTensorY(0.5*trackTime*pi_.y()/momentOfInertia.yy());
pi_ = pi_ & R;
Q_ = Q_ & R;
if (!constProps.linearMolecule())
{
R = rotationTensorX(0.5*trackTime*pi_.x()/momentOfInertia.xx());
pi_ = pi_ & R;
Q_ = Q_ & R;
}
}
setSitePositions(constProps);
}
else if (td.part() == 3)
{
// Second leapfrog velocity adjust part, required after tracking+force
// part
scalar m = constProps.mass();
a_ = Zero;
tau_ = Zero;
forAll(siteForces_, s)
{
const vector& f = siteForces_[s];
a_ += f/m;
tau_ += (constProps.siteReferencePositions()[s] ^ (Q_.T() & f));
}
v_ += 0.5*trackTime*a_;
pi_ += 0.5*trackTime*tau_;
if (constProps.pointMolecule())
{
tau_ = Zero;
pi_ = Zero;
}
if (constProps.linearMolecule())
{
tau_.x() = 0.0;
pi_.x() = 0.0;
}
}
bool Foam::molecule::move(molecule::trackingData& td, const scalar trackTime)
{
td.switchProcessor = false;
td.keepParticle = true;
const constantProperties& constProps(td.cloud().constProps(id_));
if (td.part() == 0)
{
// First leapfrog velocity adjust part, required before tracking+force
// part
v_ += 0.5*trackTime*a_;
pi_ += 0.5*trackTime*tau_;
}
else if (td.part() == 1)
{
// Leapfrog tracking part
scalar tEnd = (1.0 - stepFraction())*trackTime;
scalar dtMax = tEnd;
while (td.keepParticle && !td.switchProcessor && tEnd > ROOTVSMALL)
{
// set the lagrangian time-step
scalar dt = min(dtMax, tEnd);
dt *= trackToFace(position() + dt*v_, td);
tEnd -= dt;
stepFraction() = 1.0 - tEnd/trackTime;
}
}
else if (td.part() == 2)
{
// Leapfrog orientation adjustment, carried out before force calculation
// but after tracking stage, i.e. rotation carried once linear motion
// complete.
if (!constProps.pointMolecule())
{
const diagTensor& momentOfInertia(constProps.momentOfInertia());
tensor R;
if (!constProps.linearMolecule())
{
R = rotationTensorX(0.5*trackTime*pi_.x()/momentOfInertia.xx());
pi_ = pi_ & R;
Q_ = Q_ & R;
}
R = rotationTensorY(0.5*trackTime*pi_.y()/momentOfInertia.yy());
pi_ = pi_ & R;
Q_ = Q_ & R;
R = rotationTensorZ(trackTime*pi_.z()/momentOfInertia.zz());
pi_ = pi_ & R;
Q_ = Q_ & R;
R = rotationTensorY(0.5*trackTime*pi_.y()/momentOfInertia.yy());
pi_ = pi_ & R;
Q_ = Q_ & R;
if (!constProps.linearMolecule())
{
R = rotationTensorX(0.5*trackTime*pi_.x()/momentOfInertia.xx());
pi_ = pi_ & R;
Q_ = Q_ & R;
}
}
setSitePositions(constProps);
}
else if (td.part() == 3)
{
// Second leapfrog velocity adjust part, required after tracking+force
// part
scalar m = constProps.mass();
a_ = vector::zero;
tau_ = vector::zero;
forAll(siteForces_, s)
{
const vector& f = siteForces_[s];
a_ += f/m;
tau_ += (constProps.siteReferencePositions()[s] ^ (Q_.T() & f));
}
v_ += 0.5*trackTime*a_;
pi_ += 0.5*trackTime*tau_;
if (constProps.pointMolecule())
{
tau_ = vector::zero;
pi_ = vector::zero;
}
if (constProps.linearMolecule())
{
tau_.x() = 0.0;
pi_.x() = 0.0;
}
}
