98 lines
2.7 KiB
C
98 lines
2.7 KiB
C
/*---------------------------------------------------------------------------*\
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========= |
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\\ / F ield | OpenFOAM: The Open Source CFD Toolbox
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\\ / O peration |
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\\ / A nd | Copyright held by original author
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\\/ M anipulation |
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-------------------------------------------------------------------------------
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License
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This file is part of OpenFOAM.
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OpenFOAM is free software; you can redistribute it and/or modify it
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under the terms of the GNU General Public License as published by the
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Free Software Foundation; either version 2 of the License, or (at your
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option) any later version.
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OpenFOAM is distributed in the hope that it will be useful, but WITHOUT
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ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or
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FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License
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for more details.
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You should have received a copy of the GNU General Public License
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along with OpenFOAM; if not, write to the Free Software Foundation,
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Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA
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Description
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Initialises fields for a molecular dynamics (MD) simulation.
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\*---------------------------------------------------------------------------*/
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#include "md.H"
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#include "fvCFD.H"
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// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
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int main(int argc, char *argv[])
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{
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# include "setRootCase.H"
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# include "createTime.H"
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# include "createMesh.H"
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IOdictionary mdInitialiseDict
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(
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IOobject
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(
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"mdInitialiseDict",
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runTime.system(),
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runTime,
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IOobject::MUST_READ,
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IOobject::NO_WRITE,
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false
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)
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);
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IOdictionary idListDict
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(
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IOobject
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(
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"idList",
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mesh.time().constant(),
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mesh,
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IOobject::NO_READ,
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IOobject::AUTO_WRITE
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)
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);
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potential pot(mesh, mdInitialiseDict, idListDict);
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moleculeCloud molecules(mesh, pot, mdInitialiseDict);
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label totalMolecules = molecules.size();
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if (Pstream::parRun())
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{
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reduce(totalMolecules, sumOp<label>());
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}
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Info<< nl << "Total number of molecules added: " << totalMolecules
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<< nl << endl;
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IOstream::defaultPrecision(15);
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if (!mesh.write())
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{
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FatalErrorIn(args.executable())
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<< "Failed writing moleculeCloud."
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<< nl << exit(FatalError);
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}
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Info<< nl << "ClockTime = " << runTime.elapsedClockTime() << " s"
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<< nl << endl;
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Info << nl << "End\n" << endl;
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return 0;
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}
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// ************************************************************************* //
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