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OpenFOAM-dev / data /src /lagrangian /molecularDynamics /mdTools /createMDFields.H

introvoyz042

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// Fields for data gathering

List<scalarField> allSpeciesN_RU
(
    molecules.potential().nIds(),
    scalarField(mesh.nCells(), 0.0)
);

List<scalarField> allSpeciesM_RU
(
    molecules.potential().nIds(),
    scalarField(mesh.nCells(), 0.0)
);

List<vectorField> allSpeciesVelocitySum_RU
(
    molecules.potential().nIds(),
    vectorField(mesh.nCells(), Zero)
);

List<scalarField> allSpeciesVelocityMagSquaredSum_RU
(
    molecules.potential().nIds(),
    scalarField(mesh.nCells(), 0.0)
);

// Geometric Fields for IO

Info << nl << "Creating fields." << endl;

/*---------------------------------------------------------------------------*\
    Number density
\*---------------------------------------------------------------------------*/

PtrList<volScalarField> allSpeciesRhoN
(
    molecules.potential().nIds()
);

forAll(allSpeciesRhoN, rN)
{
    Info<< "    Creating number density field for "
        << molecules.potential().idList()[rN] << endl;

    allSpeciesRhoN.set
    (
        rN,
        new volScalarField
        (
            IOobject
            (
                "rhoN_" + molecules.potential().idList()[rN],
                runTime.name(),
                mesh,
                IOobject::NO_READ,
                IOobject::AUTO_WRITE
            ),
            mesh,
            inv(dimensions::volume),
            "zeroGradient"
        )
    );
    allSpeciesRhoN[rN].primitiveFieldRef() = 0;
    allSpeciesRhoN[rN].correctBoundaryConditions();
}

Info << "    Creating total number density field" << endl;

volScalarField totalRhoN
(
    IOobject
    (
        "rhoN_total",
        runTime.name(),
        mesh,
        IOobject::NO_READ,
        IOobject::AUTO_WRITE
    ),
    mesh,
    inv(dimensions::volume),
    "zeroGradient"
);
totalRhoN.primitiveFieldRef() = 0;
totalRhoN.correctBoundaryConditions();

/*---------------------------------------------------------------------------*\
    Mass density
\*---------------------------------------------------------------------------*/

PtrList<volScalarField> allSpeciesRhoM
(
    molecules.potential().nIds()
);

forAll(allSpeciesRhoM, rM)
{
    Info<< "    Creating mass density field for "
        << molecules.potential().idList()[rM] << endl;

    allSpeciesRhoM.set
    (
        rM,
        new volScalarField
        (
            IOobject
            (
                "rhoM_" + molecules.potential().idList()[rM],
                runTime.name(),
                mesh,
                IOobject::NO_READ,
                IOobject::AUTO_WRITE
            ),
            mesh,
            dimensions::density,
            "zeroGradient"
        )
    );
    allSpeciesRhoM[rM].primitiveFieldRef() = 0;
    allSpeciesRhoM[rM].correctBoundaryConditions();
}

Info << "    Creating total mass density field" << endl;

volScalarField totalRhoM
(
    IOobject
    (
        "rhoM_total",
        runTime.name(),
        mesh,
        IOobject::NO_READ,
        IOobject::AUTO_WRITE
    ),
    mesh,
    dimensions::density,
    "zeroGradient"
);
totalRhoM.primitiveFieldRef() = 0;
totalRhoM.correctBoundaryConditions();

/*---------------------------------------------------------------------------*\
    Bulk velocity
\*---------------------------------------------------------------------------*/

PtrList<volVectorField> allSpeciesVelocity
(
    molecules.potential().nIds()
);

forAll(allSpeciesVelocity, v)
{
    Info<< "    Creating velocity field for "
        << molecules.potential().idList()[v] << endl;

    allSpeciesVelocity.set
    (
        v,
        new volVectorField
        (
            IOobject
            (
                "velocity_" + molecules.potential().idList()[v],
                runTime.name(),
                mesh,
                IOobject::NO_READ,
                IOobject::AUTO_WRITE
            ),
            mesh,
            dimensions::velocity,
            "zeroGradient"
        )
    );
    allSpeciesVelocity[v].primitiveFieldRef() = Zero;
    allSpeciesVelocity[v].correctBoundaryConditions();
}

Info << "    Creating total velocity field" << endl;

volVectorField totalVelocity
(
    IOobject
    (
        "velocity_total",
        runTime.name(),
        mesh,
        IOobject::NO_READ,
        IOobject::AUTO_WRITE
    ),
    mesh,
    dimensionedVector(dimensions::velocity, Zero)
);

/*---------------------------------------------------------------------------*\
    Kinetic temperature
\*---------------------------------------------------------------------------*/

PtrList<volScalarField> allSpeciesTemperature
(
    molecules.potential().nIds()
);

forAll(allSpeciesTemperature, t)
{
    Info<< "    Creating temperature field for "
        << molecules.potential().idList()[t] << endl;

    allSpeciesTemperature.set
    (
        t,
        new volScalarField
        (
            IOobject
            (
                "temperature_" + molecules.potential().idList()[t],
                runTime.name(),
                mesh,
                IOobject::NO_READ,
                IOobject::AUTO_WRITE
            ),
            mesh,
            dimensions::temperature,
            "zeroGradient"
        )
    );
    allSpeciesTemperature[t].primitiveFieldRef() = 0;
    allSpeciesTemperature[t].correctBoundaryConditions();
}

Info << "    Creating total temperature field" << endl;

volScalarField totalTemperature
(
    IOobject
    (
        "temperature_total",
        runTime.name(),
        mesh,
        IOobject::NO_READ,
        IOobject::AUTO_WRITE
    ),
    mesh,
    dimensions::temperature,
    "zeroGradient"
);
totalTemperature.primitiveFieldRef() = 0;
totalTemperature.correctBoundaryConditions();

/*---------------------------------------------------------------------------*\
    Mean kinetic energy
\*---------------------------------------------------------------------------*/


PtrList<volScalarField> allSpeciesMeanKE
(
    molecules.potential().nIds()
);

forAll(allSpeciesMeanKE, mKE)
{
    Info<< "    Creating mean kinetic energy field for "
        << molecules.potential().idList()[mKE] << endl;

    allSpeciesMeanKE.set
    (
        mKE,
        new volScalarField
        (
            IOobject
            (
                "meanKE_" + molecules.potential().idList()[mKE],
                runTime.name(),
                mesh,
                IOobject::NO_READ,
                IOobject::AUTO_WRITE
            ),
            mesh,
            dimensionSet(1, 2, -2, 0, 0, 0, 0),
            "zeroGradient"
        )
    );
    allSpeciesMeanKE[mKE].primitiveFieldRef() = 0;
    allSpeciesMeanKE[mKE].correctBoundaryConditions();
}

Info << "    Creating total mean kinetic energy field" << endl;

volScalarField totalMeanKE
(
    IOobject
    (
        "meanKE_total",
        runTime.name(),
        mesh,
        IOobject::NO_READ,
        IOobject::AUTO_WRITE
    ),
    mesh,
    dimensionSet(1, 2, -2, 0, 0, 0, 0),
    "zeroGradient"
);
totalMeanKE.primitiveFieldRef() = 0;
totalMeanKE.correctBoundaryConditions();

	// Fields for data gathering

	List<scalarField> allSpeciesN_RU
	(
	molecules.potential().nIds(),
	scalarField(mesh.nCells(), 0.0)
	);

	List<scalarField> allSpeciesM_RU
	(
	molecules.potential().nIds(),
	scalarField(mesh.nCells(), 0.0)
	);

	List<vectorField> allSpeciesVelocitySum_RU
	(
	molecules.potential().nIds(),
	vectorField(mesh.nCells(), Zero)
	);

	List<scalarField> allSpeciesVelocityMagSquaredSum_RU
	(
	molecules.potential().nIds(),
	scalarField(mesh.nCells(), 0.0)
	);

	// Geometric Fields for IO

	Info << nl << "Creating fields." << endl;

	/---------------------------------------------------------------------------\
	Number density
	\---------------------------------------------------------------------------/

	PtrList<volScalarField> allSpeciesRhoN
	(
	molecules.potential().nIds()
	);

	forAll(allSpeciesRhoN, rN)
	{
	Info<< " Creating number density field for "
	<< molecules.potential().idList()[rN] << endl;

	allSpeciesRhoN.set
	(
	rN,
	new volScalarField
	(
	IOobject
	(
	"rhoN_" + molecules.potential().idList()[rN],
	runTime.name(),
	mesh,
	IOobject::NO_READ,
	IOobject::AUTO_WRITE
	),
	mesh,
	inv(dimensions::volume),
	"zeroGradient"
	)
	);
	allSpeciesRhoN[rN].primitiveFieldRef() = 0;
	allSpeciesRhoN[rN].correctBoundaryConditions();
	}

	Info << " Creating total number density field" << endl;

	volScalarField totalRhoN
	(
	IOobject
	(
	"rhoN_total",
	runTime.name(),
	mesh,
	IOobject::NO_READ,
	IOobject::AUTO_WRITE
	),
	mesh,
	inv(dimensions::volume),
	"zeroGradient"
	);
	totalRhoN.primitiveFieldRef() = 0;
	totalRhoN.correctBoundaryConditions();

	/---------------------------------------------------------------------------\
	Mass density
	\---------------------------------------------------------------------------/

	PtrList<volScalarField> allSpeciesRhoM
	(
	molecules.potential().nIds()
	);

	forAll(allSpeciesRhoM, rM)
	{
	Info<< " Creating mass density field for "
	<< molecules.potential().idList()[rM] << endl;

	allSpeciesRhoM.set
	(
	rM,
	new volScalarField
	(
	IOobject
	(
	"rhoM_" + molecules.potential().idList()[rM],
	runTime.name(),
	mesh,
	IOobject::NO_READ,
	IOobject::AUTO_WRITE
	),
	mesh,
	dimensions::density,
	"zeroGradient"
	)
	);
	allSpeciesRhoM[rM].primitiveFieldRef() = 0;
	allSpeciesRhoM[rM].correctBoundaryConditions();
	}

	Info << " Creating total mass density field" << endl;

	volScalarField totalRhoM
	(
	IOobject
	(
	"rhoM_total",
	runTime.name(),
	mesh,
	IOobject::NO_READ,
	IOobject::AUTO_WRITE
	),
	mesh,
	dimensions::density,
	"zeroGradient"
	);
	totalRhoM.primitiveFieldRef() = 0;
	totalRhoM.correctBoundaryConditions();

	/---------------------------------------------------------------------------\
	Bulk velocity
	\---------------------------------------------------------------------------/

	PtrList<volVectorField> allSpeciesVelocity
	(
	molecules.potential().nIds()
	);

	forAll(allSpeciesVelocity, v)
	{
	Info<< " Creating velocity field for "
	<< molecules.potential().idList()[v] << endl;

	allSpeciesVelocity.set
	(
	v,
	new volVectorField
	(
	IOobject
	(
	"velocity_" + molecules.potential().idList()[v],
	runTime.name(),
	mesh,
	IOobject::NO_READ,
	IOobject::AUTO_WRITE
	),
	mesh,
	dimensions::velocity,
	"zeroGradient"
	)
	);
	allSpeciesVelocity[v].primitiveFieldRef() = Zero;
	allSpeciesVelocity[v].correctBoundaryConditions();
	}

	Info << " Creating total velocity field" << endl;

	volVectorField totalVelocity
	(
	IOobject
	(
	"velocity_total",
	runTime.name(),
	mesh,
	IOobject::NO_READ,
	IOobject::AUTO_WRITE
	),
	mesh,
	dimensionedVector(dimensions::velocity, Zero)
	);

	/---------------------------------------------------------------------------\
	Kinetic temperature
	\---------------------------------------------------------------------------/

	PtrList<volScalarField> allSpeciesTemperature
	(
	molecules.potential().nIds()
	);

	forAll(allSpeciesTemperature, t)
	{
	Info<< " Creating temperature field for "
	<< molecules.potential().idList()[t] << endl;

	allSpeciesTemperature.set
	(
	t,
	new volScalarField
	(
	IOobject
	(
	"temperature_" + molecules.potential().idList()[t],
	runTime.name(),
	mesh,
	IOobject::NO_READ,
	IOobject::AUTO_WRITE
	),
	mesh,
	dimensions::temperature,
	"zeroGradient"
	)
	);
	allSpeciesTemperature[t].primitiveFieldRef() = 0;
	allSpeciesTemperature[t].correctBoundaryConditions();
	}

	Info << " Creating total temperature field" << endl;

	volScalarField totalTemperature
	(
	IOobject
	(
	"temperature_total",
	runTime.name(),
	mesh,
	IOobject::NO_READ,
	IOobject::AUTO_WRITE
	),
	mesh,
	dimensions::temperature,
	"zeroGradient"
	);
	totalTemperature.primitiveFieldRef() = 0;
	totalTemperature.correctBoundaryConditions();

	/---------------------------------------------------------------------------\
	Mean kinetic energy
	\---------------------------------------------------------------------------/


	PtrList<volScalarField> allSpeciesMeanKE
	(
	molecules.potential().nIds()
	);

	forAll(allSpeciesMeanKE, mKE)
	{
	Info<< " Creating mean kinetic energy field for "
	<< molecules.potential().idList()[mKE] << endl;

	allSpeciesMeanKE.set
	(
	mKE,
	new volScalarField
	(
	IOobject
	(
	"meanKE_" + molecules.potential().idList()[mKE],
	runTime.name(),
	mesh,
	IOobject::NO_READ,
	IOobject::AUTO_WRITE
	),
	mesh,
	dimensionSet(1, 2, -2, 0, 0, 0, 0),
	"zeroGradient"
	)
	);
	allSpeciesMeanKE[mKE].primitiveFieldRef() = 0;
	allSpeciesMeanKE[mKE].correctBoundaryConditions();
	}

	Info << " Creating total mean kinetic energy field" << endl;

	volScalarField totalMeanKE
	(
	IOobject
	(
	"meanKE_total",
	runTime.name(),
	mesh,
	IOobject::NO_READ,
	IOobject::AUTO_WRITE
	),
	mesh,
	dimensionSet(1, 2, -2, 0, 0, 0, 0),
	"zeroGradient"
	);
	totalMeanKE.primitiveFieldRef() = 0;
	totalMeanKE.correctBoundaryConditions();