foam-extend4.1-coherent-io/applications/utilities/preProcessing/mdInitialise/mdInitialise.C

/*---------------------------------------------------------------------------*\
  =========                   |
  \\      /   F ield          | OpenFOAM: The Open Source CFD Toolbox
   \\    /    O peration      |
    \\  /     A nd            | Copyright held by original author
     \\/      M anipulation   |
-------------------------------------------------------------------------------
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 2 of the License, or (at your
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    FITNESS FOR A PARTICULAR PURPOSE.  See the GNU General Public License
    for more details.

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    Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA

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,
            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())
    {
        FatalErrorIn(args.executable())
            << "Failed writing moleculeCloud."
            << nl << exit(FatalError);
    }

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

    Info << nl << "End\n" << endl;

    return 0;
}


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