117 lines
3.0 KiB
C
117 lines
3.0 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 (C) 2008-2011 OpenCFD Ltd.
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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
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the Free Software Foundation, either version 3 of the License, or
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(at your 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, see <http://www.gnu.org/licenses/>.
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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 "fvCFD.H"
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#include "polyatomicCloud.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_IF_MODIFIED,
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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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word cloudName("polyatomicCloud");
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potential pot
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(
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mesh,
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mdInitialiseDict,
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IOdictionary
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(
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IOobject
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(
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cloudName + "Properties",
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mesh.time().constant(),
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mesh,
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IOobject::MUST_READ_IF_MODIFIED,
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IOobject::NO_WRITE,
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false
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)
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),
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idListDict
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);
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polyatomicCloud molecules(cloudName, 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 polyatomicCloud."
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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<< "\nEnd\n" << endl;
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return 0;
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}
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// ************************************************************************* //
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