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
    (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/>.
 
Description
    Initialises fields for a molecular dynamics (MD) simulation.
 
\*---------------------------------------------------------------------------*/
 
#include "argList.H"
#include "md.H"
 
using namespace Foam;
 
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
 
int main(int argc, char *argv[])
{
    #include "setRootCase.H"
    #include "createTime.H"
    #include "createMeshNoChangers.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;
}
 
 
// ************************************************************************* //