meanMomentumEnergyAndNMols.H

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Global
    meanMomentumEnergyAndNMols.H
 
Description
    Calculates and prints the mean momentum and energy in the system
    and the number of molecules.
 
\*---------------------------------------------------------------------------*/
 
 
vector singleStepTotalLinearMomentum(Zero);
 
vector singleStepTotalAngularMomentum(Zero);
 
scalar singleStepMaxVelocityMag = 0.0;
 
scalar singleStepTotalMass = 0.0;
 
scalar singleStepTotalLinearKE = 0.0;
 
scalar singleStepTotalAngularKE = 0.0;
 
scalar singleStepTotalPE = 0.0;
 
scalar singleStepTotalrDotf = 0.0;
 
//vector singleStepCentreOfMass(Zero);
 
label singleStepNMols = molecules.size();
 
label singleStepDOFs = 0;
 
{
    forAllConstIter(IDLList<molecule>, molecules, mol)
    {
        const label molId = mol().id();
 
        scalar molMass(molecules.constProps(molId).mass());
 
        singleStepTotalMass += molMass;
 
        // singleStepCentreOfMass += mol().position()*molMass;
    }
 
    // if (singleStepNMols)
    // {
    //     singleStepCentreOfMass /= singleStepTotalMass;
    // }
 
    forAllConstIter(IDLList<molecule>, molecules, mol)
    {
        const label molId = mol().id();
 
        const molecule::constantProperties cP(molecules.constProps(molId));
 
        scalar molMass(cP.mass());
 
        const diagTensor& molMoI(cP.momentOfInertia());
 
        const vector& molV(mol().v());
 
        const vector& molOmega(inv(molMoI) & mol().pi());
 
        vector molPiGlobal = mol().Q() & mol().pi();
 
        singleStepTotalLinearMomentum += molV * molMass;
 
        singleStepTotalAngularMomentum += molPiGlobal;
        //+((mol().position() - singleStepCentreOfMass) ^ (molV * molMass));
 
        if (mag(molV) > singleStepMaxVelocityMag)
        {
            singleStepMaxVelocityMag = mag(molV);
        }
 
        singleStepTotalLinearKE += 0.5*molMass*magSqr(molV);
 
        singleStepTotalAngularKE += 0.5*(molOmega & molMoI & molOmega);
 
        singleStepTotalPE += mol().potentialEnergy();
 
        singleStepTotalrDotf += tr(mol().rf());
 
        singleStepDOFs += cP.degreesOfFreedom();
    }
}
 
if (Pstream::parRun())
{
    reduce(singleStepTotalLinearMomentum, sumOp<vector>());
 
    reduce(singleStepTotalAngularMomentum, sumOp<vector>());
 
    reduce(singleStepMaxVelocityMag, maxOp<scalar>());
 
    reduce(singleStepTotalMass, sumOp<scalar>());
 
    reduce(singleStepTotalLinearKE, sumOp<scalar>());
 
    reduce(singleStepTotalAngularKE, sumOp<scalar>());
 
    reduce(singleStepTotalPE, sumOp<scalar>());
 
    reduce(singleStepTotalrDotf, sumOp<scalar>());
 
    reduce(singleStepNMols, sumOp<label>());
 
    reduce(singleStepDOFs, sumOp<label>());
}
 
if (singleStepNMols)
{
    Info<< "Number of molecules in system = "
        << singleStepNMols << nl
        << "Overall number density = "
        << singleStepNMols/meshVolume << nl
        << "Overall mass density = "
        << singleStepTotalMass/meshVolume << nl
        << "Average linear momentum per molecule = "
        << singleStepTotalLinearMomentum/singleStepNMols << ' '
        << mag(singleStepTotalLinearMomentum)/singleStepNMols << nl
        << "Average angular momentum per molecule = "
        << singleStepTotalAngularMomentum << ' '
        << mag(singleStepTotalAngularMomentum)/singleStepNMols << nl
        << "Maximum |velocity| = "
        << singleStepMaxVelocityMag << nl
        << "Average linear KE per molecule = "
        << singleStepTotalLinearKE/singleStepNMols << nl
        << "Average angular KE per molecule = "
        << singleStepTotalAngularKE/singleStepNMols << nl
        << "Average PE per molecule = "
        << singleStepTotalPE/singleStepNMols << nl
        << "Average TE per molecule = "
        <<
        (
            singleStepTotalLinearKE
          + singleStepTotalAngularKE
          + singleStepTotalPE
        )
        /singleStepNMols
        << endl;
 
        // Info<< singleStepNMols << " "
        //     << singleStepTotalMomentum/singleStepTotalMass << " "
        //     << singleStepMaxVelocityMag << " "
        //     << singleStepTotalKE/singleStepNMols << " "
        //     << singleStepTotalPE/singleStepNMols << " "
        //     << (singleStepTotalKE + singleStepTotalPE)
        //        /singleStepNMols << endl;
}
else
{
    Info<< "No molecules in system" << endl;
}
 
 
// ************************************************************************* //