mdInitialise.C

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/*---------------------------------------------------------------------------*\
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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
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    for more details.

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Description
    Initialises fields for a molecular dynamics (MD) simulation.

\*---------------------------------------------------------------------------*/

#include "md.H"
#include "fvCFD.H"

// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //

int main(int argc, char *argv[])
{
    #include "setRootCase.H"
    #include "createTime.H"
    #include "createMesh.H"

    IOdictionary mdInitialiseDict
    (
        IOobject
        (
            "mdInitialiseDict",
            runTime.system(),
            runTime,
            IOobject::MUST_READ_IF_MODIFIED,
            IOobject::NO_WRITE,
            false
        )
    );

    IOdictionary idListDict
    (
        IOobject
        (
            "idList",
            mesh.time().constant(),
            mesh,
            IOobject::NO_READ,
            IOobject::AUTO_WRITE
        )
    );

    potential pot(mesh, mdInitialiseDict, idListDict);

    moleculeCloud molecules(mesh, pot, mdInitialiseDict);

    label totalMolecules = molecules.size();

    if (Pstream::parRun())
    {
        reduce(totalMolecules, sumOp<label>());
    }

    Info<< nl << "Total number of molecules added: " << totalMolecules
        << nl << endl;

    IOstream::defaultPrecision(15);

    if (!mesh.write())
    {
        FatalErrorInFunction
            << "Failed writing moleculeCloud."
            << nl << exit(FatalError);
    }

    Info<< nl << "ClockTime = " << runTime.elapsedClockTime() << " s"
        << nl << endl;

    Info<< "\nEnd\n" << endl;

    return 0;
}


// ************************************************************************* //