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/*---------------------------------------------------------------------------*\
========= |
\\ / F ield | OpenFOAM: The Open Source CFD Toolbox
\\ / O peration |
\\ / A nd | Copyright (C) 2011-2015 OpenFOAM Foundation
\\/ 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 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/>.
Application
mdInitialise
Group
grpPreProcessingUtilities
Description
Initialises fields for a molecular dynamics (MD) simulation.
\*---------------------------------------------------------------------------*/
#include "md.H"
#include "fvCFD.H"
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
int main(int argc, char *argv[])
{
argList::addNote
(
"Initialises fields for a molecular dynamics (MD) simulation"
);
#include "setRootCase.H"
#include "createTime.H"
#include "createNamedMesh.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;
runTime.printExecutionTime(Info);
Info<< "\nEnd\n" << endl;
return 0;
}
// ************************************************************************* //
|
