molecule.C

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     \\/     M anipulation  |
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License
    This file is part of OpenFOAM.
 
    OpenFOAM is free software: you can redistribute it and/or modify it
    under the terms of the GNU General Public License as published by
    the Free Software Foundation, either version 3 of the License, or
    (at your option) any later version.
 
    OpenFOAM is distributed in the hope that it will be useful, but WITHOUT
    ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or
    FITNESS FOR A PARTICULAR PURPOSE.  See the GNU General Public License
    for more details.
 
    You should have received a copy of the GNU General Public License
    along with OpenFOAM.  If not, see <http://www.gnu.org/licenses/>.
 
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#include "moleculeCloud.H"
#include "molecule.H"
#include "Random.H"
#include "Time.H"
 
// * * * * * * * * * * * * * Private Member Functions  * * * * * * * * * * * //
 
Foam::tensor Foam::molecule::rotationTensorX(scalar phi) const
{
    return tensor
    (
        1, 0, 0,
        0, Foam::cos(phi), -Foam::sin(phi),
        0, Foam::sin(phi), Foam::cos(phi)
    );
}
 
 
Foam::tensor Foam::molecule::rotationTensorY(scalar phi) const
{
    return tensor
    (
        Foam::cos(phi), 0, Foam::sin(phi),
        0, 1, 0,
        -Foam::sin(phi), 0, Foam::cos(phi)
    );
}
 
 
Foam::tensor Foam::molecule::rotationTensorZ(scalar phi) const
{
    return tensor
    (
        Foam::cos(phi), -Foam::sin(phi), 0,
        Foam::sin(phi), Foam::cos(phi), 0,
        0, 0, 1
    );
}
 
 
// * * * * * * * * * * * * * * * Member Functions  * * * * * * * * * * * * * //
 
bool Foam::molecule::move
(
    moleculeCloud& cloud,
    trackingData& td
)
{
    td.keepParticle = true;
    td.sendToProc = -1;
 
    const constantProperties& constProps(cloud.constProps(id_));
 
    const scalar trackTime = td.mesh.time().deltaTValue();
 
    if (td.part() == trackingData::tpVelocityHalfStep0)
    {
        // First leapfrog velocity adjust part, required before tracking+force
        // part
 
        v_ += 0.5*trackTime*a_;
 
        pi_ += 0.5*trackTime*tau_;
    }
    else if (td.part() == trackingData::tpLinearTrack)
    {
        // Leapfrog tracking part
 
        while (td.keepParticle && td.sendToProc == -1 && stepFraction() < 1)
        {
            const scalar f = 1 - stepFraction();
            trackToAndHitFace(f*trackTime*v_, f, cloud, td);
        }
    }
    else if (td.part() == trackingData::tpRotationalTrack)
    {
        // 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(td.mesh, constProps);
    }
    else if (td.part() == trackingData::tpVelocityHalfStep1)
    {
        // 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;
        }
    }
    else
    {
        FatalErrorInFunction
            << td.part() << " is an invalid part of the integration method."
            << abort(FatalError);
    }
 
    return td.keepParticle;
}
 
 
void Foam::molecule::transformProperties(const transformer& transform)
{
    particle::transformProperties(transform);
 
    Q_ = transform.T() & Q_;
 
    v_ = transform.transform(v_);
 
    a_ = transform.transform(a_);
 
    pi_ = Q_.T() & transform.transform(Q_ & pi_);
 
    tau_ = Q_.T() & transform.transform(Q_ & tau_);
 
    rf_ = transform.transform(rf_);
 
    transform.transformList(siteForces_);
 
    sitePositions_ = transform.transformPosition(vectorField(sitePositions_));
 
    if (special_ == SPECIAL_TETHERED)
    {
        specialPosition_ = transform.transformPosition(specialPosition_);
    }
}
 
 
void Foam::molecule::setSitePositions
(
    const polyMesh& mesh,
    const constantProperties& constProps
)
{
    sitePositions_ =
        position(mesh)
      + (Q_ & constProps.siteReferencePositions());
}
 
 
void Foam::molecule::setSiteSizes(label size)
{
    sitePositions_.setSize(size);
 
    siteForces_.setSize(size);
}
 
 
void Foam::molecule::hitWallPatch(moleculeCloud&, trackingData& td)
{
    const vector nw = normal(td.mesh);
    const scalar vn = v_ & nw;
 
    // Specular reflection
    if (vn > 0)
    {
        v_ -= 2*vn*nw;
    }
}
 
 
// ************************************************************************* //