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Merge branch 'master' of ssh://noisy/home/noisy3/OpenFOAM/OpenFOAM-dev
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@ -1,252 +0,0 @@
|
||||
/*---------------------------------------------------------------------------*\
|
||||
========= |
|
||||
\\ / F ield | OpenFOAM: The Open Source CFD Toolbox
|
||||
\\ / O peration |
|
||||
\\ / A nd | Copyright (C) 2008-2011 OpenCFD Ltd.
|
||||
\\/ 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/>.
|
||||
|
||||
Class
|
||||
Foam::MoleculeCloud
|
||||
|
||||
Description
|
||||
|
||||
SourceFiles
|
||||
MoleculeCloudI.H
|
||||
MoleculeCloud.C
|
||||
|
||||
|
||||
\*---------------------------------------------------------------------------*/
|
||||
|
||||
#ifndef MoleculeCloud_H
|
||||
#define MoleculeCloud_H
|
||||
|
||||
#include "Cloud.H"
|
||||
#include "moleculeCloud.H"
|
||||
#include "IOdictionary.H"
|
||||
#include "potential.H"
|
||||
#include "InteractionLists.H"
|
||||
#include "labelVector.H"
|
||||
#include "Random.H"
|
||||
#include "fileName.H"
|
||||
|
||||
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
|
||||
|
||||
namespace Foam
|
||||
{
|
||||
|
||||
/*---------------------------------------------------------------------------*\
|
||||
Class MoleculeCloud Declaration
|
||||
\*---------------------------------------------------------------------------*/
|
||||
|
||||
template<class MoleculeType>
|
||||
class MoleculeCloud
|
||||
:
|
||||
public Cloud<MoleculeType>,
|
||||
public moleculeCloud
|
||||
{
|
||||
|
||||
private:
|
||||
|
||||
// Private data
|
||||
|
||||
//-
|
||||
const polyMesh& mesh_;
|
||||
|
||||
//-
|
||||
const potential& pot_;
|
||||
|
||||
//-
|
||||
List<DynamicList<MoleculeType*> > cellOccupancy_;
|
||||
|
||||
//-
|
||||
InteractionLists<MoleculeType> il_;
|
||||
|
||||
//-
|
||||
List<typename MoleculeType::constantProperties> constPropList_;
|
||||
|
||||
//-
|
||||
Random rndGen_;
|
||||
|
||||
|
||||
// Private Member Functions
|
||||
|
||||
//-
|
||||
void buildConstProps();
|
||||
|
||||
//-
|
||||
void setSiteSizesAndPositions();
|
||||
|
||||
//- Determine which molecules are in which cells
|
||||
void buildCellOccupancy();
|
||||
|
||||
//-
|
||||
void calculatePairForce();
|
||||
|
||||
//-
|
||||
inline void evaluatePair
|
||||
(
|
||||
MoleculeType& molI,
|
||||
MoleculeType& molJ
|
||||
);
|
||||
|
||||
//-
|
||||
inline bool evaluatePotentialLimit
|
||||
(
|
||||
MoleculeType& molI,
|
||||
MoleculeType& molJ
|
||||
) const;
|
||||
|
||||
//-
|
||||
void calculateTetherForce();
|
||||
|
||||
//-
|
||||
void calculateExternalForce();
|
||||
|
||||
//-
|
||||
void removeHighEnergyOverlaps();
|
||||
|
||||
//-
|
||||
void initialiseMolecules(const dictionary& mdInitialiseDict);
|
||||
|
||||
//-
|
||||
void createMolecule
|
||||
(
|
||||
const point& position,
|
||||
label cell,
|
||||
label tetFace,
|
||||
label tetPt,
|
||||
label id,
|
||||
bool tethered,
|
||||
scalar temperature,
|
||||
const vector& bulkVelocity
|
||||
);
|
||||
|
||||
//-
|
||||
label nSites() const;
|
||||
|
||||
//- Disallow default bitwise copy construct
|
||||
MoleculeCloud(const MoleculeCloud&);
|
||||
|
||||
//- Disallow default bitwise assignment
|
||||
void operator=(const MoleculeCloud&);
|
||||
|
||||
|
||||
public:
|
||||
|
||||
// Constructors
|
||||
|
||||
//- Construct given mesh and potential references
|
||||
MoleculeCloud
|
||||
(
|
||||
const word& cloudName,
|
||||
const polyMesh& mesh,
|
||||
const potential& pot,
|
||||
bool readFields = true
|
||||
);
|
||||
|
||||
//- Construct given mesh, potential and mdInitialiseDict
|
||||
MoleculeCloud
|
||||
(
|
||||
const word& cloudName,
|
||||
const polyMesh& mesh,
|
||||
const potential& pot,
|
||||
const dictionary& mdInitialiseDict,
|
||||
bool readFields = true
|
||||
);
|
||||
|
||||
|
||||
// Member Functions
|
||||
|
||||
//- Evolve the molecules (move, calculate forces, control state etc)
|
||||
void evolve();
|
||||
|
||||
//-
|
||||
void calculateForce();
|
||||
|
||||
//- Print cloud information
|
||||
void info();
|
||||
|
||||
|
||||
// Access
|
||||
|
||||
//-
|
||||
inline const polyMesh& mesh() const;
|
||||
|
||||
//-
|
||||
inline const potential& pot() const;
|
||||
|
||||
//-
|
||||
inline const List<DynamicList<MoleculeType*> >&
|
||||
cellOccupancy() const;
|
||||
|
||||
//-
|
||||
inline const InteractionLists<MoleculeType>& il() const;
|
||||
|
||||
//-
|
||||
inline const List<typename MoleculeType::constantProperties>
|
||||
constProps() const;
|
||||
|
||||
//-
|
||||
inline const typename MoleculeType::constantProperties&
|
||||
constProps(label id) const;
|
||||
|
||||
//-
|
||||
inline Random& rndGen();
|
||||
|
||||
//-
|
||||
inline vector equipartitionLinearVelocity
|
||||
(
|
||||
scalar temperature,
|
||||
scalar mass
|
||||
);
|
||||
|
||||
//-
|
||||
inline vector equipartitionAngularMomentum
|
||||
(
|
||||
scalar temperature,
|
||||
const typename MoleculeType::constantProperties& cP
|
||||
);
|
||||
|
||||
|
||||
// Member Operators
|
||||
|
||||
//- Write molecule sites in XYZ format
|
||||
void writeXYZ(const fileName& fName) const;
|
||||
};
|
||||
|
||||
|
||||
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
|
||||
|
||||
} // End namespace Foam
|
||||
|
||||
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
|
||||
|
||||
#include "MoleculeCloudI.H"
|
||||
|
||||
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
|
||||
|
||||
#ifdef NoRepository
|
||||
# include "MoleculeCloud.C"
|
||||
#endif
|
||||
|
||||
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
|
||||
|
||||
#endif
|
||||
|
||||
// ************************************************************************* //
|
||||
@ -1,416 +0,0 @@
|
||||
/*---------------------------------------------------------------------------*\
|
||||
========= |
|
||||
\\ / F ield | OpenFOAM: The Open Source CFD Toolbox
|
||||
\\ / O peration |
|
||||
\\ / A nd | Copyright (C) 2008-2011 OpenCFD Ltd.
|
||||
\\/ 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/>.
|
||||
|
||||
\*---------------------------------------------------------------------------*/
|
||||
|
||||
#include "constants.H"
|
||||
|
||||
using namespace Foam::constant;
|
||||
|
||||
// * * * * * * * * * * * * * Private Member Functions * * * * * * * * * * * //
|
||||
|
||||
template<class MoleculeType>
|
||||
inline void Foam::MoleculeCloud<MoleculeType>::evaluatePair
|
||||
(
|
||||
MoleculeType& molI,
|
||||
MoleculeType& molJ
|
||||
)
|
||||
{
|
||||
const pairPotentialList& pairPot = pot_.pairPotentials();
|
||||
|
||||
const pairPotential& electrostatic = pairPot.electrostatic();
|
||||
|
||||
label idI = molI.id();
|
||||
|
||||
label idJ = molJ.id();
|
||||
|
||||
const typename MoleculeType::constantProperties& constPropI
|
||||
(
|
||||
constProps(idI)
|
||||
);
|
||||
|
||||
const typename MoleculeType::constantProperties& constPropJ
|
||||
(
|
||||
constProps(idJ)
|
||||
);
|
||||
|
||||
forAll(constPropI.pairPotSites(), pI)
|
||||
{
|
||||
label sI = constPropI.pairPotSites()[pI];
|
||||
|
||||
label idsI = constPropI.sites()[sI].siteId();
|
||||
|
||||
forAll(constPropJ.pairPotSites(), pJ)
|
||||
{
|
||||
label sJ = constPropJ.pairPotSites()[pJ];
|
||||
|
||||
label idsJ = constPropJ.sites()[sJ].siteId();
|
||||
|
||||
vector rsIsJ =
|
||||
molI.sitePositions()[sI] - molJ.sitePositions()[sJ];
|
||||
|
||||
scalar rsIsJMagSq = magSqr(rsIsJ);
|
||||
|
||||
if (pairPot.rCutSqr(idsI, idsJ, rsIsJMagSq))
|
||||
{
|
||||
scalar rsIsJMag = mag(rsIsJ);
|
||||
|
||||
vector fsIsJ =
|
||||
(rsIsJ/rsIsJMag)
|
||||
*pairPot.force(idsI, idsJ, rsIsJMag);
|
||||
|
||||
molI.siteForces()[sI] += fsIsJ;
|
||||
|
||||
molJ.siteForces()[sJ] += -fsIsJ;
|
||||
|
||||
scalar potentialEnergy
|
||||
(
|
||||
pairPot.energy(idsI, idsJ, rsIsJMag)
|
||||
);
|
||||
|
||||
molI.potentialEnergy() += 0.5*potentialEnergy;
|
||||
|
||||
molJ.potentialEnergy() += 0.5*potentialEnergy;
|
||||
|
||||
vector rIJ = molI.position() - molJ.position();
|
||||
|
||||
tensor virialContribution =
|
||||
(rsIsJ*fsIsJ)*(rsIsJ & rIJ)/rsIsJMagSq;
|
||||
|
||||
molI.rf() += virialContribution;
|
||||
|
||||
molJ.rf() += virialContribution;
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
|
||||
forAll(constPropI.electrostaticSites(), pI)
|
||||
{
|
||||
label sI = constPropI.electrostaticSites()[pI];
|
||||
|
||||
forAll(constPropJ.electrostaticSites(), pJ)
|
||||
{
|
||||
label sJ = constPropJ.electrostaticSites()[pJ];
|
||||
|
||||
vector rsIsJ =
|
||||
molI.sitePositions()[sI] - molJ.sitePositions()[sJ];
|
||||
|
||||
scalar rsIsJMagSq = magSqr(rsIsJ);
|
||||
|
||||
if (rsIsJMagSq <= electrostatic.rCutSqr())
|
||||
{
|
||||
scalar rsIsJMag = mag(rsIsJ);
|
||||
|
||||
scalar chargeI = constPropI.sites()[sI].siteCharge();
|
||||
|
||||
scalar chargeJ = constPropJ.sites()[sJ].siteCharge();
|
||||
|
||||
vector fsIsJ =
|
||||
(rsIsJ/rsIsJMag)
|
||||
*chargeI*chargeJ*electrostatic.force(rsIsJMag);
|
||||
|
||||
molI.siteForces()[sI] += fsIsJ;
|
||||
|
||||
molJ.siteForces()[sJ] += -fsIsJ;
|
||||
|
||||
scalar potentialEnergy =
|
||||
chargeI*chargeJ
|
||||
*electrostatic.energy(rsIsJMag);
|
||||
|
||||
molI.potentialEnergy() += 0.5*potentialEnergy;
|
||||
|
||||
molJ.potentialEnergy() += 0.5*potentialEnergy;
|
||||
|
||||
vector rIJ = molI.position() - molJ.position();
|
||||
|
||||
tensor virialContribution =
|
||||
(rsIsJ*fsIsJ)*(rsIsJ & rIJ)/rsIsJMagSq;
|
||||
|
||||
molI.rf() += virialContribution;
|
||||
|
||||
molJ.rf() += virialContribution;
|
||||
}
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
|
||||
template<class MoleculeType>
|
||||
inline bool Foam::MoleculeCloud<MoleculeType>::evaluatePotentialLimit
|
||||
(
|
||||
MoleculeType& molI,
|
||||
MoleculeType& molJ
|
||||
) const
|
||||
{
|
||||
const pairPotentialList& pairPot = pot_.pairPotentials();
|
||||
|
||||
const pairPotential& electrostatic = pairPot.electrostatic();
|
||||
|
||||
label idI = molI.id();
|
||||
|
||||
label idJ = molJ.id();
|
||||
|
||||
const typename MoleculeType::constantProperties& constPropI
|
||||
(
|
||||
constProps(idI)
|
||||
);
|
||||
|
||||
const typename MoleculeType::constantProperties& constPropJ
|
||||
(
|
||||
constProps(idJ)
|
||||
);
|
||||
|
||||
forAll(constPropI.pairPotSites(), pI)
|
||||
{
|
||||
label sI = constPropI.pairPotSites()[pI];
|
||||
|
||||
label idsI = constPropI.sites()[sI].siteId();
|
||||
|
||||
forAll(constPropJ.pairPotSites(), pJ)
|
||||
{
|
||||
label sJ = constPropJ.pairPotSites()[pJ];
|
||||
|
||||
label idsJ = constPropJ.sites()[sJ].siteId();
|
||||
|
||||
vector rsIsJ =
|
||||
molI.sitePositions()[sI] - molJ.sitePositions()[sJ];
|
||||
|
||||
scalar rsIsJMagSq = magSqr(rsIsJ);
|
||||
|
||||
if (pairPot.rCutSqr(idsI, idsJ, rsIsJMagSq))
|
||||
{
|
||||
scalar rsIsJMag = mag(rsIsJ);
|
||||
|
||||
// Guard against pairPot.energy being evaluated
|
||||
// if rIJMag < SMALL. A floating point exception will
|
||||
// happen otherwise.
|
||||
|
||||
if (rsIsJMag < SMALL)
|
||||
{
|
||||
WarningIn
|
||||
(
|
||||
"MoleculeCloud<MoleculeType>::"
|
||||
"removeHighEnergyOverlaps()"
|
||||
)
|
||||
<< "Molecule site pair closer than "
|
||||
<< SMALL
|
||||
<< ": mag separation = " << rsIsJMag
|
||||
<< ". These may have been placed on top of each"
|
||||
<< " other by a rounding error in mdInitialise in"
|
||||
<< " parallel or a block filled with moleculess"
|
||||
<< " twice. Removing one of the molecules."
|
||||
<< endl;
|
||||
|
||||
return true;
|
||||
}
|
||||
|
||||
// Guard against pairPot.energy being evaluated if rIJMag <
|
||||
// rMin. A tabulation lookup error will occur otherwise.
|
||||
|
||||
if (rsIsJMag < pairPot.rMin(idsI, idsJ))
|
||||
{
|
||||
return true;
|
||||
}
|
||||
|
||||
if
|
||||
(
|
||||
mag(pairPot.energy(idsI, idsJ, rsIsJMag))
|
||||
> pot_.potentialEnergyLimit()
|
||||
)
|
||||
{
|
||||
return true;
|
||||
};
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
forAll(constPropI.electrostaticSites(), pI)
|
||||
{
|
||||
label sI = constPropI.electrostaticSites()[pI];
|
||||
|
||||
forAll(constPropJ.electrostaticSites(), pJ)
|
||||
{
|
||||
label sJ = constPropJ.electrostaticSites()[pJ];
|
||||
|
||||
vector rsIsJ =
|
||||
molI.sitePositions()[sI] - molJ.sitePositions()[sJ];
|
||||
|
||||
scalar rsIsJMagSq = magSqr(rsIsJ);
|
||||
|
||||
if (pairPot.rCutMaxSqr(rsIsJMagSq))
|
||||
{
|
||||
scalar rsIsJMag = mag(rsIsJ);
|
||||
|
||||
// Guard against pairPot.energy being evaluated
|
||||
// if rIJMag < SMALL. A floating point exception will
|
||||
// happen otherwise.
|
||||
|
||||
if (rsIsJMag < SMALL)
|
||||
{
|
||||
WarningIn
|
||||
(
|
||||
"MoleculeCloud<MoleculeType>::"
|
||||
"removeHighEnergyOverlaps()"
|
||||
)
|
||||
<< "Molecule site pair closer than "
|
||||
<< SMALL
|
||||
<< ": mag separation = " << rsIsJMag
|
||||
<< ". These may have been placed on top of each"
|
||||
<< " other by a rounding error in mdInitialise in"
|
||||
<< " parallel or a block filled with molecules"
|
||||
<< " twice. Removing one of the molecules."
|
||||
<< endl;
|
||||
|
||||
return true;
|
||||
}
|
||||
|
||||
if (rsIsJMag < electrostatic.rMin())
|
||||
{
|
||||
return true;
|
||||
}
|
||||
|
||||
scalar chargeI = constPropI.sites()[sI].siteCharge();
|
||||
|
||||
scalar chargeJ = constPropJ.sites()[sJ].siteCharge();
|
||||
|
||||
if
|
||||
(
|
||||
mag(chargeI*chargeJ*electrostatic.energy(rsIsJMag))
|
||||
> pot_.potentialEnergyLimit()
|
||||
)
|
||||
{
|
||||
return true;
|
||||
};
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
return false;
|
||||
}
|
||||
|
||||
|
||||
// * * * * * * * * * * * * * * * Member Functions * * * * * * * * * * * * * //
|
||||
|
||||
template<class MoleculeType>
|
||||
inline const Foam::polyMesh& Foam::MoleculeCloud<MoleculeType>::mesh() const
|
||||
{
|
||||
return mesh_;
|
||||
}
|
||||
|
||||
|
||||
template<class MoleculeType>
|
||||
inline const Foam::potential& Foam::MoleculeCloud<MoleculeType>::pot() const
|
||||
{
|
||||
return pot_;
|
||||
}
|
||||
|
||||
|
||||
template<class MoleculeType>
|
||||
inline const Foam::List<Foam::DynamicList<MoleculeType*> >&
|
||||
Foam::MoleculeCloud<MoleculeType>::cellOccupancy() const
|
||||
{
|
||||
return cellOccupancy_;
|
||||
}
|
||||
|
||||
|
||||
template<class MoleculeType>
|
||||
inline const Foam::InteractionLists<MoleculeType>&
|
||||
Foam::MoleculeCloud<MoleculeType>::il() const
|
||||
{
|
||||
return il_;
|
||||
}
|
||||
|
||||
|
||||
template<class MoleculeType>
|
||||
inline const Foam::List<typename MoleculeType::constantProperties>
|
||||
Foam::MoleculeCloud<MoleculeType>::constProps() const
|
||||
{
|
||||
return constPropList_;
|
||||
}
|
||||
|
||||
|
||||
template<class MoleculeType>
|
||||
inline const typename MoleculeType::constantProperties&
|
||||
Foam::MoleculeCloud<MoleculeType>::constProps(label id) const
|
||||
{
|
||||
return constPropList_[id];
|
||||
}
|
||||
|
||||
|
||||
template<class MoleculeType>
|
||||
inline Foam::Random& Foam::MoleculeCloud<MoleculeType>::rndGen()
|
||||
{
|
||||
return rndGen_;
|
||||
}
|
||||
|
||||
|
||||
template<class MoleculeType>
|
||||
inline Foam::vector
|
||||
Foam::MoleculeCloud<MoleculeType>::equipartitionLinearVelocity
|
||||
(
|
||||
scalar temperature,
|
||||
scalar mass
|
||||
)
|
||||
{
|
||||
return sqrt(physicoChemical::k.value()*temperature/mass)*vector
|
||||
(
|
||||
rndGen_.GaussNormal(),
|
||||
rndGen_.GaussNormal(),
|
||||
rndGen_.GaussNormal()
|
||||
);
|
||||
}
|
||||
|
||||
|
||||
template<class MoleculeType>
|
||||
inline Foam::vector
|
||||
Foam::MoleculeCloud<MoleculeType>::equipartitionAngularMomentum
|
||||
(
|
||||
scalar temperature,
|
||||
const typename MoleculeType::constantProperties& cP
|
||||
)
|
||||
{
|
||||
scalar sqrtKbT = sqrt(physicoChemical::k.value()*temperature);
|
||||
|
||||
if (cP.linearMolecule())
|
||||
{
|
||||
return sqrtKbT*vector
|
||||
(
|
||||
0.0,
|
||||
sqrt(cP.momentOfInertia().yy())*rndGen_.GaussNormal(),
|
||||
sqrt(cP.momentOfInertia().zz())*rndGen_.GaussNormal()
|
||||
);
|
||||
}
|
||||
else
|
||||
{
|
||||
return sqrtKbT*vector
|
||||
(
|
||||
sqrt(cP.momentOfInertia().xx())*rndGen_.GaussNormal(),
|
||||
sqrt(cP.momentOfInertia().yy())*rndGen_.GaussNormal(),
|
||||
sqrt(cP.momentOfInertia().zz())*rndGen_.GaussNormal()
|
||||
);
|
||||
}
|
||||
}
|
||||
|
||||
|
||||
// ************************************************************************* //
|
||||
@ -1,48 +0,0 @@
|
||||
/*---------------------------------------------------------------------------*\
|
||||
========= |
|
||||
\\ / F ield | OpenFOAM: The Open Source CFD Toolbox
|
||||
\\ / O peration |
|
||||
\\ / A nd | Copyright (C) 2011-2011 OpenCFD Ltd.
|
||||
\\/ 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/>.
|
||||
|
||||
\*---------------------------------------------------------------------------*/
|
||||
|
||||
#include "moleculeCloud.H"
|
||||
|
||||
// * * * * * * * * * * * * * * Static Data Members * * * * * * * * * * * * * //
|
||||
|
||||
namespace Foam
|
||||
{
|
||||
defineTypeNameAndDebug(moleculeCloud, 0);
|
||||
}
|
||||
|
||||
|
||||
// * * * * * * * * * * * * * * * * Constructors * * * * * * * * * * * * * * //
|
||||
|
||||
Foam::moleculeCloud::moleculeCloud()
|
||||
{}
|
||||
|
||||
|
||||
// * * * * * * * * * * * * * * * * Destructors * * * * * * * * * * * * * * //
|
||||
|
||||
Foam::moleculeCloud::~moleculeCloud()
|
||||
{}
|
||||
|
||||
|
||||
// ************************************************************************* //
|
||||
@ -1,83 +0,0 @@
|
||||
/*---------------------------------------------------------------------------*\
|
||||
========= |
|
||||
\\ / F ield | OpenFOAM: The Open Source CFD Toolbox
|
||||
\\ / O peration |
|
||||
\\ / A nd | Copyright (C) 2011-2011 OpenCFD Ltd.
|
||||
\\/ 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/>.
|
||||
|
||||
Class
|
||||
Foam::moleculeCloud
|
||||
|
||||
Description
|
||||
Virtual abstract base class for templated moleculeCloud
|
||||
|
||||
SourceFiles
|
||||
moleculeCloud.C
|
||||
|
||||
\*---------------------------------------------------------------------------*/
|
||||
|
||||
#ifndef moleculeCloud_H
|
||||
#define moleculeCloud_H
|
||||
|
||||
#include "volFields.H"
|
||||
|
||||
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
|
||||
|
||||
namespace Foam
|
||||
{
|
||||
|
||||
/*---------------------------------------------------------------------------*\
|
||||
Class moleculeCloud Declaration
|
||||
\*---------------------------------------------------------------------------*/
|
||||
|
||||
class moleculeCloud
|
||||
{
|
||||
// Private Member Functions
|
||||
|
||||
//- Disallow default bitwise copy construct
|
||||
moleculeCloud(const moleculeCloud&);
|
||||
|
||||
//- Disallow default bitwise assignment
|
||||
void operator=(const moleculeCloud&);
|
||||
|
||||
|
||||
public:
|
||||
|
||||
//- Runtime type information
|
||||
TypeName("moleculeCloud");
|
||||
|
||||
// Constructors
|
||||
|
||||
//- Null constructor
|
||||
moleculeCloud();
|
||||
|
||||
//- Destructor
|
||||
virtual ~moleculeCloud();
|
||||
};
|
||||
|
||||
|
||||
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
|
||||
|
||||
} // End namespace Foam
|
||||
|
||||
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
|
||||
|
||||
#endif
|
||||
|
||||
// ************************************************************************* //
|
||||
@ -1,52 +0,0 @@
|
||||
/*---------------------------------------------------------------------------*\
|
||||
========= |
|
||||
\\ / F ield | OpenFOAM: The Open Source CFD Toolbox
|
||||
\\ / O peration |
|
||||
\\ / A nd | Copyright (C) 2011-2011 OpenCFD Ltd.
|
||||
\\/ 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/>.
|
||||
|
||||
Class
|
||||
Foam::monoatomicCloud
|
||||
|
||||
Description
|
||||
Cloud class to simulate monoatomic molecules
|
||||
|
||||
SourceFiles
|
||||
monoatomicCloud.C
|
||||
|
||||
\*---------------------------------------------------------------------------*/
|
||||
|
||||
#ifndef monoatomicCloud_H
|
||||
#define monoatomicCloud_H
|
||||
|
||||
#include "MoleculeCloud.H"
|
||||
#include "monoatomic.H"
|
||||
|
||||
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
|
||||
|
||||
namespace Foam
|
||||
{
|
||||
typedef MoleculeCloud<monoatomic> monoatomicCloud;
|
||||
}
|
||||
|
||||
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
|
||||
|
||||
#endif
|
||||
|
||||
// ************************************************************************* //
|
||||
@ -1,52 +0,0 @@
|
||||
/*---------------------------------------------------------------------------*\
|
||||
========= |
|
||||
\\ / F ield | OpenFOAM: The Open Source CFD Toolbox
|
||||
\\ / O peration |
|
||||
\\ / A nd | Copyright (C) 2011-2011 OpenCFD Ltd.
|
||||
\\/ 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/>.
|
||||
|
||||
Class
|
||||
Foam::polyatomicCloud
|
||||
|
||||
Description
|
||||
Cloud class to simulate polyatomic molecules
|
||||
|
||||
SourceFiles
|
||||
polyatomicCloud.C
|
||||
|
||||
\*---------------------------------------------------------------------------*/
|
||||
|
||||
#ifndef polyatomicCloud_H
|
||||
#define polyatomicCloud_H
|
||||
|
||||
#include "MoleculeCloud.H"
|
||||
#include "polyatomic.H"
|
||||
|
||||
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
|
||||
|
||||
namespace Foam
|
||||
{
|
||||
typedef MoleculeCloud<polyatomic> polyatomicCloud;
|
||||
}
|
||||
|
||||
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
|
||||
|
||||
#endif
|
||||
|
||||
// ************************************************************************* //
|
||||
@ -1,573 +0,0 @@
|
||||
/*---------------------------------------------------------------------------*\
|
||||
========= |
|
||||
\\ / F ield | OpenFOAM: The Open Source CFD Toolbox
|
||||
\\ / O peration |
|
||||
\\ / A nd | Copyright (C) 2011-2011 OpenCFD Ltd.
|
||||
\\/ 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/>.
|
||||
|
||||
\*---------------------------------------------------------------------------*/
|
||||
|
||||
#include "controllers.H"
|
||||
|
||||
// * * * * * * * * * * * * * * * * Constructors * * * * * * * * * * * * * * //
|
||||
|
||||
Foam::controllers::controllers
|
||||
(
|
||||
const polyMesh& mesh
|
||||
)
|
||||
:
|
||||
time_(mesh.time()),
|
||||
controllersDict_
|
||||
(
|
||||
IOobject
|
||||
(
|
||||
"controllersDict",
|
||||
time_.system(),
|
||||
mesh,
|
||||
IOobject::NO_READ,
|
||||
IOobject::NO_WRITE
|
||||
)
|
||||
),
|
||||
stateControllersList_(),
|
||||
sCNames_(),
|
||||
sCIds_(),
|
||||
sCFixedPathNames_(),
|
||||
stateControllers_(),
|
||||
fluxControllersList_(),
|
||||
fCNames_(),
|
||||
fCIds_(),
|
||||
fCFixedPathNames_(),
|
||||
fluxControllers_()
|
||||
{}
|
||||
|
||||
|
||||
Foam::controllers::controllers
|
||||
(
|
||||
const polyMesh& mesh,
|
||||
polyatomicCloud& cloud
|
||||
)
|
||||
:
|
||||
time_(mesh.time()),
|
||||
controllersDict_
|
||||
(
|
||||
IOobject
|
||||
(
|
||||
"controllersDict",
|
||||
time_.system(),
|
||||
mesh,
|
||||
IOobject::MUST_READ,
|
||||
IOobject::NO_WRITE
|
||||
)
|
||||
),
|
||||
stateControllersList_(controllersDict_.lookup("stateControllers")),
|
||||
sCNames_(stateControllersList_.size()),
|
||||
sCIds_(stateControllersList_.size()),
|
||||
sCFixedPathNames_(stateControllersList_.size()),
|
||||
stateControllers_(stateControllersList_.size()),
|
||||
fluxControllersList_(controllersDict_.lookup("fluxControllers")),
|
||||
fCNames_(fluxControllersList_.size()),
|
||||
fCIds_(fluxControllersList_.size()),
|
||||
fCFixedPathNames_(fluxControllersList_.size()),
|
||||
fluxControllers_(fluxControllersList_.size())
|
||||
{
|
||||
|
||||
Info << nl << "Creating controllers" << nl << endl;
|
||||
|
||||
// state controllers
|
||||
|
||||
if (!stateControllers_.empty())
|
||||
{
|
||||
forAll(stateControllers_, sC)
|
||||
{
|
||||
const entry& controllersI = stateControllersList_[sC];
|
||||
|
||||
const dictionary& controllersIDict = controllersI.dict();
|
||||
|
||||
stateControllers_[sC] = autoPtr<stateController>
|
||||
(
|
||||
stateController::New(time_, cloud, controllersIDict)
|
||||
);
|
||||
|
||||
sCNames_[sC] = stateControllers_[sC]->type();
|
||||
|
||||
sCIds_[sC] = sC;
|
||||
}
|
||||
}
|
||||
|
||||
//- flux controllers
|
||||
|
||||
if (!fluxControllers_.empty())
|
||||
{
|
||||
forAll(fluxControllers_, fC)
|
||||
{
|
||||
const entry& controllersI = fluxControllersList_[fC];
|
||||
|
||||
const dictionary& controllersIDict = controllersI.dict();
|
||||
|
||||
fluxControllers_[fC] = autoPtr<fluxController>
|
||||
(
|
||||
fluxController::New(time_, cloud, controllersIDict)
|
||||
);
|
||||
|
||||
fCNames_[fC] = fluxControllers_[fC]->type();
|
||||
fCIds_[fC] = fC;
|
||||
}
|
||||
}
|
||||
|
||||
// creating directories for state controllers
|
||||
if (!nStateControllers_.empty())
|
||||
{
|
||||
// case/controllers
|
||||
fileName controllersPath(time_.path()/"controllers");
|
||||
|
||||
if (!isDir(controllersPath))
|
||||
{
|
||||
mkDir(controllersPath);
|
||||
}
|
||||
|
||||
// case/controllers/<cloudName>
|
||||
fileName controllersPath(controllersPath/cloud.name());
|
||||
|
||||
if (!isDir(controllersPath))
|
||||
{
|
||||
mkDir(controllersPath);
|
||||
}
|
||||
|
||||
// case/controllers/<cloudName>/stateControllers
|
||||
fileName stateControllersPath(controllersPath/"stateControllers");
|
||||
|
||||
if (!isDir(stateControllersPath))
|
||||
{
|
||||
mkDir(stateControllersPath);
|
||||
}
|
||||
|
||||
forAll(stateControllers_, sC)
|
||||
{
|
||||
if (stateControllers_[sC]->writeInCase())
|
||||
{
|
||||
// case/controllers/<cloudName>/
|
||||
// stateControllers/<stateControllerModel>
|
||||
fileName stateControllerPath(stateControllersPath/sCNames_[sC]);
|
||||
|
||||
if (!isDir(stateControllerPath))
|
||||
{
|
||||
mkDir(stateControllerPath);
|
||||
}
|
||||
|
||||
const word& regionName = stateControllers_[sC]->regionName();
|
||||
|
||||
// case/controllers/<cloudName>/
|
||||
// stateControllers/<stateControllerModel>/<cellZoneName>
|
||||
fileName zonePath(stateControllerPath/regionName);
|
||||
|
||||
if (!isDir(zonePath))
|
||||
{
|
||||
mkDir(zonePath);
|
||||
}
|
||||
|
||||
sCFixedPathNames_[sC] = zonePath;
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
// creating directories for flux controllers
|
||||
if (nFluxControllers_ > 0)
|
||||
{
|
||||
// case/controllers
|
||||
fileName controllersPath(time_.path()/"controllers");
|
||||
|
||||
if ( !isDir(controllersPath) )
|
||||
{
|
||||
mkDir(controllersPath);
|
||||
}
|
||||
|
||||
// case/controllers/<cloudName>
|
||||
fileName controllersPath(time_.path()/cloud.name());
|
||||
|
||||
if ( !isDir(controllersPath) )
|
||||
{
|
||||
mkDir(controllersPath);
|
||||
}
|
||||
|
||||
// case/controllers/<cloudName>/fluxControllers
|
||||
fileName fluxControllersPath(controllersPath/"fluxControllers");
|
||||
|
||||
if (!isDir(fluxControllersPath))
|
||||
{
|
||||
mkDir(fluxControllersPath);
|
||||
}
|
||||
|
||||
forAll(fluxControllers_, fC)
|
||||
{
|
||||
if (fluxControllers_[fC]->writeInCase())
|
||||
{
|
||||
// case/controllers/<cloudName>/
|
||||
// fluxControllers/<fluxControllerModel>
|
||||
fileName fluxControllerPath(fluxControllersPath/fCNames_[fC]);
|
||||
|
||||
if (!isDir(fluxControllerPath))
|
||||
{
|
||||
mkDir(fluxControllerPath);
|
||||
}
|
||||
|
||||
const word& regionName = fluxControllers_[fC]->regionName();
|
||||
|
||||
// case/controllers/<cloudName>/
|
||||
// fluxControllers/<fluxControllerModel>/<faceZoneName>
|
||||
fileName zonePath(fluxControllerPath/regionName);
|
||||
|
||||
if (!isDir(zonePath))
|
||||
{
|
||||
mkDir(zonePath);
|
||||
}
|
||||
|
||||
fCFixedPathNames_[fC] = zonePath;
|
||||
}
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
|
||||
// * * * * * * * * * * * * * * * * Destructor * * * * * * * * * * * * * * * //
|
||||
|
||||
controllers::~controllers()
|
||||
{}
|
||||
|
||||
|
||||
// * * * * * * * * * * * * * * * Member Functions * * * * * * * * * * * * * //
|
||||
|
||||
void controllers::initialConfig()
|
||||
{
|
||||
forAll(stateControllers_, sC)
|
||||
{
|
||||
stateControllers_[sC]->initialConfiguration();
|
||||
}
|
||||
|
||||
forAll(fluxControllers_, fC)
|
||||
{
|
||||
fluxControllers_[fC]->initialConfiguration();
|
||||
}
|
||||
}
|
||||
|
||||
|
||||
void controllers::updateTimeInfo()
|
||||
{
|
||||
forAll(stateControllers_, sC)
|
||||
{
|
||||
stateControllers_[sC]->updateTime();
|
||||
}
|
||||
|
||||
forAll(fluxControllers_, fC)
|
||||
{
|
||||
fluxControllers_[fC]->updateTime();
|
||||
}
|
||||
}
|
||||
|
||||
|
||||
void controllers::controlState()
|
||||
{
|
||||
forAll(stateControllers_, sC)
|
||||
{
|
||||
stateControllers_[sC]->controlMols();
|
||||
}
|
||||
}
|
||||
|
||||
|
||||
void controllers::controlVelocitiesI()
|
||||
{
|
||||
forAll(stateControllers_, sC)
|
||||
{
|
||||
stateControllers_[sC]->controlMolsBeg();
|
||||
}
|
||||
}
|
||||
|
||||
void controllers::controlVelocitiesII()
|
||||
{
|
||||
forAll(stateControllers_, sC)
|
||||
{
|
||||
stateControllers_[sC]->controlMolsEnd();
|
||||
}
|
||||
}
|
||||
|
||||
|
||||
void controllers::controlPriorToForces()
|
||||
{
|
||||
forAll(stateControllers_, sC)
|
||||
{
|
||||
stateControllers_[sC]->controlBeforeForces();
|
||||
}
|
||||
}
|
||||
|
||||
|
||||
void controllers::calculateStateProps()
|
||||
{
|
||||
forAll(stateControllers_, sC)
|
||||
{
|
||||
stateControllers_[sC]->calculateProperties();
|
||||
}
|
||||
|
||||
forAll(fluxControllers_, fC)
|
||||
{
|
||||
fluxControllers_[fC]->calculateProperties();
|
||||
}
|
||||
}
|
||||
|
||||
|
||||
void controllers::outputStateResults()
|
||||
{
|
||||
const Time& runTime = time_;
|
||||
|
||||
if (runTime.outputTime())
|
||||
{
|
||||
// creating a set of directories in the current time directory
|
||||
{
|
||||
List<fileName> timePathNames(sCFixedPathNames_.size());
|
||||
|
||||
if (nStateControllers_ > 0)
|
||||
{
|
||||
if (Pstream::master())
|
||||
{
|
||||
// case/<timeDir>/uniform
|
||||
fileName uniformTimePath
|
||||
(
|
||||
runTime.path()/runTime.timeName()/"uniform"
|
||||
);
|
||||
|
||||
if (!isDir(uniformTimePath))
|
||||
{
|
||||
mkDir(uniformTimePath);
|
||||
}
|
||||
|
||||
if (!stateControllers_.empty())
|
||||
{
|
||||
// case/<timeDir>/uniform/controllers
|
||||
fileName controllersTimePath
|
||||
(
|
||||
uniformTimePath/"controllers"
|
||||
);
|
||||
|
||||
if (!isDir(controllersTimePath))
|
||||
{
|
||||
mkDir(controllersTimePath);
|
||||
}
|
||||
|
||||
// case/<timeDir>/uniform/controllers/<cloudName>
|
||||
fileName cloudTimePath
|
||||
(
|
||||
controllersTimePath/cloud.name()
|
||||
);
|
||||
|
||||
if (!isDir(cloudTimePath))
|
||||
{
|
||||
mkDir(cloudTimePath);
|
||||
}
|
||||
|
||||
// case/<timeDir>/uniform/controllers/<cloudName>/
|
||||
fileName stateControllersTimePath
|
||||
(
|
||||
cloudTimePath/"stateControllers"
|
||||
);
|
||||
|
||||
if (!isDir(stateControllersTimePath))
|
||||
{
|
||||
mkDir(stateControllersTimePath);
|
||||
}
|
||||
|
||||
forAll(stateControllers_, sC)
|
||||
{
|
||||
if (stateControllers_[sC]->writeInTimeDir())
|
||||
{
|
||||
// case/<timeDir>/uniform/controllers/
|
||||
// <cloudName>/<stateControllerModel>
|
||||
fileName sCTimePath
|
||||
(
|
||||
stateControllersTimePath/sCNames_[sC]
|
||||
);
|
||||
|
||||
if (!isDir(sCTimePath))
|
||||
{
|
||||
mkDir(sCTimePath);
|
||||
}
|
||||
|
||||
// Creating directory for different zones but
|
||||
// of the same model
|
||||
const word& regionName =
|
||||
stateControllers_[sC]->regionName();
|
||||
|
||||
// case/<timeDir>/uniform/controllers/
|
||||
// <cloudName>/<stateControllerModel>/
|
||||
// <cellZoneName>
|
||||
fileName zoneTimePath(sCTimePath/regionName);
|
||||
|
||||
if (!isDir(zoneTimePath))
|
||||
{
|
||||
mkDir(zoneTimePath);
|
||||
}
|
||||
|
||||
timePathNames[sC] = zoneTimePath;
|
||||
}
|
||||
}
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
// write out data
|
||||
forAll(stateControllers_, sC)
|
||||
{
|
||||
stateControllers_[sC]->output
|
||||
(
|
||||
sCFixedPathNames_[sC],
|
||||
timePathNames[sC]
|
||||
);
|
||||
}
|
||||
}
|
||||
|
||||
{
|
||||
List<fileName> timePathNames(fCFixedPathNames_.size());
|
||||
|
||||
if (nFluxControllers_ > 0)
|
||||
{
|
||||
if (Pstream::master())
|
||||
{
|
||||
// case/<timeDir>/uniform
|
||||
fileName uniformTimePath
|
||||
(
|
||||
runTime.path()/runTime.timeName()/"uniform"
|
||||
);
|
||||
|
||||
if (!isDir(uniformTimePath))
|
||||
{
|
||||
mkDir(uniformTimePath);
|
||||
}
|
||||
|
||||
if (!fluxControllers_.empty())
|
||||
{
|
||||
// case/<timeDir>/uniform/controllers
|
||||
fileName controllersTimePath
|
||||
(
|
||||
uniformTimePath/"controllers"
|
||||
);
|
||||
|
||||
if (!isDir(controllersTimePath))
|
||||
{
|
||||
mkDir(controllersTimePath);
|
||||
}
|
||||
|
||||
// case/<timeDir>/uniform/controllers/<cloudName>
|
||||
fileName cloudTimePath
|
||||
(
|
||||
controllersTimePath/cloud.name()
|
||||
);
|
||||
|
||||
if (!isDir(cloudTimePath))
|
||||
{
|
||||
mkDir(cloudTimePath);
|
||||
}
|
||||
|
||||
// case/<timeDir>/uniform/fluxControllers
|
||||
fileName controllersTimePath
|
||||
(
|
||||
cloudTimePath/"fluxControllers"
|
||||
);
|
||||
|
||||
if (!isDir(controllersTimePath))
|
||||
{
|
||||
mkDir(controllersTimePath);
|
||||
}
|
||||
|
||||
forAll(fluxControllers_, fC)
|
||||
{
|
||||
if (stateControllers_[fC]->writeInTimeDir())
|
||||
{
|
||||
// case/<timeDir>/uniform/controllers/
|
||||
// <cloudName>/<fluxControllerModel>
|
||||
fileName fCTimePath
|
||||
(
|
||||
controllersTimePath/fCNames_[fC]
|
||||
);
|
||||
|
||||
if (!isDir(fCTimePath))
|
||||
{
|
||||
mkDir(fCTimePath);
|
||||
}
|
||||
|
||||
const word& regionName =
|
||||
fluxControllers_[fC]->regionName();
|
||||
|
||||
// case/<timeDir>/uniform/controllers/
|
||||
// <cloudName>/<fluxControllerModel>/
|
||||
// <faceZoneName>
|
||||
fileName zoneTimePath(fCTimePath/regionName);
|
||||
|
||||
if (!isDir(zoneTimePath))
|
||||
{
|
||||
mkDir(zoneTimePath);
|
||||
}
|
||||
|
||||
timePathNames[fC] = zoneTimePath;
|
||||
}
|
||||
}
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
// write out data
|
||||
forAll(fluxControllers_, fC)
|
||||
{
|
||||
fluxControllers_[fC]->output
|
||||
(
|
||||
fCFixedPathNames_[fC],
|
||||
timePathNames[fC]
|
||||
);
|
||||
}
|
||||
}
|
||||
|
||||
// Re-read dictionaries for modified properties (run-time selection)
|
||||
{
|
||||
stateControllersList_.clear();
|
||||
|
||||
stateControllersList_ = controllersDict_.lookup("stateControllers");
|
||||
|
||||
forAll(stateControllers_, sC)
|
||||
{
|
||||
const entry& controllersI = stateControllersList_[sC];
|
||||
const dictionary& controllersIDict = controllersI.dict();
|
||||
|
||||
stateControllers_[sC]->updateProperties(controllersIDict);
|
||||
}
|
||||
}
|
||||
|
||||
{
|
||||
fluxControllersList_.clear();
|
||||
|
||||
fluxControllersList_ = controllersDict_.lookup("fluxControllers");
|
||||
|
||||
forAll(fluxControllers_, fC)
|
||||
{
|
||||
const entry& controllersI = fluxControllersList_[fC];
|
||||
const dictionary& controllersIDict = controllersI.dict();
|
||||
|
||||
fluxControllers_[fC]->updateProperties(controllersIDict);
|
||||
}
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
|
||||
// ************************************************************************* //
|
||||
@ -1,163 +0,0 @@
|
||||
/*---------------------------------------------------------------------------*\
|
||||
========= |
|
||||
\\ / F ield | OpenFOAM: The Open Source CFD Toolbox
|
||||
\\ / O peration |
|
||||
\\ / A nd | Copyright (C) 2008-2011 OpenCFD Ltd.
|
||||
\\/ 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/>.
|
||||
|
||||
Class
|
||||
|
||||
controllers
|
||||
|
||||
Description
|
||||
|
||||
Stores all the information for the controllers models defined within
|
||||
the controllersDict, and selects & builds the models automatically.
|
||||
|
||||
\*---------------------------------------------------------------------------*/
|
||||
|
||||
#ifndef controllers_H
|
||||
#define controllers_H
|
||||
|
||||
#include "List.H"
|
||||
#include "IOdictionary.H"
|
||||
#include "autoPtr.H"
|
||||
#include "polyMesh.H"
|
||||
#include "timeData.H"
|
||||
#include "stateController.H"
|
||||
#include "fluxController.H"
|
||||
|
||||
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
|
||||
|
||||
namespace Foam
|
||||
{
|
||||
|
||||
/*---------------------------------------------------------------------------*\
|
||||
Class controllers Declaration
|
||||
\*---------------------------------------------------------------------------*/
|
||||
|
||||
class controllers
|
||||
{
|
||||
// Private data
|
||||
|
||||
Time& time_;
|
||||
|
||||
//- The entire dictionary (containing multiple subDictionaries)
|
||||
IOdictionary controllersDict_;
|
||||
|
||||
//- state controllers
|
||||
PtrList<entry> stateControllersList_;
|
||||
List<word> sCNames_;
|
||||
List<label> sCIds_;
|
||||
List<fileName> sCFixedPathNames_;
|
||||
List< autoPtr<stateController> > stateControllers_;
|
||||
|
||||
//- flux controllers
|
||||
PtrList<entry> fluxControllersList_;
|
||||
List<word> fCNames_;
|
||||
List<label> fCIds_;
|
||||
List<fileName> fCFixedPathNames_;
|
||||
List< autoPtr<fluxController> > fluxControllers_;
|
||||
|
||||
|
||||
public:
|
||||
|
||||
// Constructors
|
||||
|
||||
//- Null Constructor
|
||||
controllers
|
||||
(
|
||||
const polyMesh& mesh
|
||||
);
|
||||
|
||||
//- Constructor for with cloud
|
||||
controllers
|
||||
(
|
||||
const polyMesh& mesh,
|
||||
polyatomicCloud& cloud
|
||||
);
|
||||
|
||||
//- Destructor
|
||||
~controllers();
|
||||
|
||||
// Member Functions
|
||||
|
||||
//- Initial configuration call this function after the polyatomicCloud
|
||||
// is completely initialised
|
||||
void initialConfig();
|
||||
|
||||
//- this function is to be called at the beginning of the MD time-step.
|
||||
// since we have placed a non-referenced time-data class in the
|
||||
// state-controller class.
|
||||
void updateTimeInfo();
|
||||
|
||||
//- control molecular state -- call this after the intermolecular force
|
||||
// calulation
|
||||
void controlState();
|
||||
|
||||
//-
|
||||
void controlVelocitiesI();
|
||||
|
||||
//-
|
||||
void controlVelocitiesII();
|
||||
|
||||
//-
|
||||
void controlPriorToForces();
|
||||
|
||||
//- calculate properties -- call this at the end of the MD time-step.
|
||||
void calculateStateProps();
|
||||
|
||||
//- output -- call this function at the end of the MD time-step
|
||||
void outputStateResults();
|
||||
|
||||
// Access
|
||||
|
||||
//-
|
||||
inline List< autoPtr<stateController> >& stateControllers();
|
||||
|
||||
//-
|
||||
inline const List< autoPtr<stateController> >&
|
||||
stateControllers() const;
|
||||
|
||||
//-
|
||||
inline List< autoPtr<fluxController> >& fluxControllers();
|
||||
|
||||
//-
|
||||
inline const List< autoPtr<fluxController> >&
|
||||
fluxControllers() const;
|
||||
|
||||
//-
|
||||
inline const List<word>& stateControllersNames() const;
|
||||
|
||||
};
|
||||
|
||||
|
||||
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
|
||||
|
||||
} // End namespace Foam
|
||||
|
||||
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
|
||||
|
||||
#include "controllersI.H"
|
||||
|
||||
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
|
||||
|
||||
#endif
|
||||
|
||||
// ************************************************************************* //
|
||||
@ -1,64 +0,0 @@
|
||||
/*---------------------------------------------------------------------------*\
|
||||
========= |
|
||||
\\ / F ield | OpenFOAM: The Open Source CFD Toolbox
|
||||
\\ / O peration |
|
||||
\\ / A nd | Copyright (C) 2011-2011 OpenCFD Ltd.
|
||||
\\/ 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/>.
|
||||
\*---------------------------------------------------------------------------*/
|
||||
|
||||
// * * * * * * * * * * * * * * * Member Functions * * * * * * * * * * * * * //
|
||||
|
||||
Foam::List<Foam::autoPtr<Foam::stateController> >&
|
||||
Foam::controllers::stateControllers()
|
||||
{
|
||||
return stateControllers_;
|
||||
}
|
||||
|
||||
|
||||
const Foam::List<Foam::autoPtr<Foam::stateController> >&
|
||||
Foam::controllers::stateControllers() const
|
||||
{
|
||||
return stateControllers_;
|
||||
}
|
||||
|
||||
|
||||
Foam::List<Foam::autoPtr<Foam::fluxController> >&
|
||||
Foam::controllers::fluxControllers()
|
||||
{
|
||||
return fluxControllers_;
|
||||
}
|
||||
|
||||
|
||||
const Foam::List< autoPtr<fluxController> >&
|
||||
Foam::controllers::fluxControllers() const
|
||||
{
|
||||
return fluxControllers_;
|
||||
}
|
||||
|
||||
|
||||
const Foam::List<Foam::word>& Foam::controllers::stateControllersNames() const
|
||||
{
|
||||
return sCNames_;
|
||||
}
|
||||
|
||||
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
|
||||
|
||||
} // End namespace Foam
|
||||
|
||||
// ************************************************************************* //
|
||||
@ -1,524 +0,0 @@
|
||||
/*---------------------------------------------------------------------------*\
|
||||
========= |
|
||||
\\ / F ield | OpenFOAM: The Open Source CFD Toolbox
|
||||
\\ / O peration |
|
||||
\\ / A nd | Copyright (C) 2011-2011 OpenCFD Ltd.
|
||||
\\/ 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/>.
|
||||
|
||||
\*---------------------------------------------------------------------------*/
|
||||
|
||||
#include "waterFluxController.H"
|
||||
#include "IFstream.H"
|
||||
#include "graph.H"
|
||||
#include "polyatomicCloud.H"
|
||||
|
||||
namespace Foam
|
||||
{
|
||||
|
||||
// * * * * * * * * * * * * * * Static Data Members * * * * * * * * * * * * * //
|
||||
|
||||
defineTypeNameAndDebug(waterFluxController, 0);
|
||||
|
||||
defineRunTimeSelectionTable(waterFluxController, dictionary);
|
||||
|
||||
// * * * * * * * * * * * * * * * * Constructors * * * * * * * * * * * * * * //
|
||||
|
||||
// Construct from components
|
||||
waterFluxController::waterFluxController
|
||||
(
|
||||
Time& t,
|
||||
polyatomicCloud& cloud,
|
||||
const dictionary& dict
|
||||
)
|
||||
:
|
||||
mesh_(refCast<const fvMesh>(cloud.mesh())),
|
||||
cloud_(cloud),
|
||||
rndGen_(clock::getTime()),
|
||||
controllerDict_(dict.subDict("controllerProperties")),
|
||||
timeDict_(controllerDict_.subDict("timeProperties")),
|
||||
time_(t, timeDict_),
|
||||
regionName_(controllerDict_.lookup("zoneName")),
|
||||
regionId_(-1),
|
||||
zoneSurfaceArea_(0.0),
|
||||
internalFaces_(),
|
||||
processorFaces_(),
|
||||
control_(true),
|
||||
readStateFromFile_(true),
|
||||
singleValueController_(false),
|
||||
density_(0.0),
|
||||
velocity_(vector::zero),
|
||||
temperature_(0.0),
|
||||
pressure_(0.0),
|
||||
strainRate_(tensor::zero),
|
||||
tempGradient_(vector::zero),
|
||||
fieldController_(false),
|
||||
densities_(),
|
||||
velocities_(),
|
||||
temperatures_(),
|
||||
pressures_(),
|
||||
writeInTimeDir_(true),
|
||||
writeInCase_(true)
|
||||
{
|
||||
const faceZoneMesh& faceZones = mesh_.faceZones();
|
||||
regionId_ = faceZones.findZoneID(regionName_);
|
||||
|
||||
if (regionId_ == -1)
|
||||
{
|
||||
FatalErrorIn("waterFluxController::waterFluxController()")
|
||||
<< "Cannot find region (faceZone): " << regionName_ << nl << "in: "
|
||||
<< t.time().system()/"controllersDict"
|
||||
<< exit(FatalError);
|
||||
}
|
||||
|
||||
control_ = Switch(controllerDict_.lookup("controlSwitch"));
|
||||
readStateFromFile_ = Switch(controllerDict_.lookup("readStateFromFile"));
|
||||
|
||||
setFacesInfo();
|
||||
}
|
||||
|
||||
|
||||
// * * * * * * * * * * * * * * * * Selectors * * * * * * * * * * * * * * * * //
|
||||
|
||||
autoPtr<waterFluxController> waterFluxController::New
|
||||
(
|
||||
Time& t,
|
||||
polyatomicCloud& cloud,
|
||||
const dictionary& dict
|
||||
)
|
||||
{
|
||||
word waterFluxControllerName
|
||||
(
|
||||
dict.lookup("fluxControllerModel")
|
||||
);
|
||||
|
||||
Info<< "Selecting fluxController "
|
||||
<< waterFluxControllerName << endl;
|
||||
|
||||
dictionaryConstructorTable::iterator cstrIter =
|
||||
dictionaryConstructorTablePtr_->find(waterFluxControllerName);
|
||||
|
||||
if (cstrIter == dictionaryConstructorTablePtr_->end())
|
||||
{
|
||||
FatalError
|
||||
<< "waterFluxController::New(const dictionary&) : " << endl
|
||||
<< " unknown waterFluxController type "
|
||||
<< waterFluxControllerName
|
||||
<< ", constructor not in hash table" << endl << endl
|
||||
<< " Valid injector types are :" << endl;
|
||||
Info<< dictionaryConstructorTablePtr_->toc() << abort(FatalError);
|
||||
}
|
||||
|
||||
return autoPtr<waterFluxController>
|
||||
(
|
||||
cstrIter()(t, cloud, dict)
|
||||
);
|
||||
}
|
||||
|
||||
|
||||
// * * * * * * * * * * * * * * * * Destructor * * * * * * * * * * * * * * * //
|
||||
|
||||
waterFluxController::~waterFluxController()
|
||||
{}
|
||||
|
||||
// * * * * * * * * * * * * * * * Member Functions * * * * * * * * * * * * * //
|
||||
|
||||
// void waterFluxController::updateTime()
|
||||
// {
|
||||
// time_++;
|
||||
//
|
||||
// const scalar& t = time_.time().timeOutputValue();
|
||||
//
|
||||
// if ((t - initialTime_) < timePeriod_)
|
||||
// {
|
||||
// time_.controlTimeInterval().endTime() = false;
|
||||
// // control_ = false;
|
||||
// }
|
||||
// else
|
||||
// {
|
||||
// // control_ = true;
|
||||
// }
|
||||
// }
|
||||
|
||||
|
||||
void waterFluxController::setFacesInfo()
|
||||
{
|
||||
const labelList& faces = controlZone();
|
||||
|
||||
if (Pstream::parRun())
|
||||
{
|
||||
DynamicList<label> processorFaces(0);
|
||||
|
||||
forAll(mesh_.boundaryMesh(), patchI)
|
||||
{
|
||||
const polyPatch& patch = mesh_.boundaryMesh()[patchI];
|
||||
|
||||
if (isA<processorPolyPatch>(patch))
|
||||
{
|
||||
for (label p = 0; p < patch.size(); p++)
|
||||
{
|
||||
label patchFaceI = p + patch.start();
|
||||
label faceId = findIndex (faces, patchFaceI);
|
||||
|
||||
if (faceId != -1)
|
||||
{
|
||||
processorFaces.append(patchFaceI);
|
||||
}
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
processorFaces.shrink();
|
||||
|
||||
processorFaces_.setSize(processorFaces.size(), -1);
|
||||
|
||||
forAll(processorFaces, f)
|
||||
{
|
||||
processorFaces_[f] = processorFaces[f];
|
||||
}
|
||||
|
||||
label nInternalFaces = faces.size() - processorFaces.size();
|
||||
internalFaces_.setSize(nInternalFaces, -1);
|
||||
|
||||
label counter = 0;
|
||||
|
||||
forAll(faces, f)
|
||||
{
|
||||
const label& faceI = faces[f];
|
||||
|
||||
if (findIndex(processorFaces, faceI) == -1)
|
||||
{
|
||||
internalFaces_[counter] = faceI;
|
||||
counter++;
|
||||
}
|
||||
}
|
||||
|
||||
// Pout << "processorFaces: " << processorFaces_ << endl;
|
||||
// Pout << "internalFaces: " << internalFaces_ << endl;
|
||||
|
||||
forAll(internalFaces_, f)
|
||||
{
|
||||
const label& faceI = internalFaces_[f];
|
||||
zoneSurfaceArea_ += mag(mesh_.faceAreas()[faceI]);
|
||||
}
|
||||
|
||||
// faces on a zone located on a processor cut belong to both processors
|
||||
// (hence the 0.5)
|
||||
|
||||
forAll(processorFaces_, f)
|
||||
{
|
||||
const label& faceI = processorFaces_[f];
|
||||
zoneSurfaceArea_ += 0.5*mag(mesh_.faceAreas()[faceI]);
|
||||
}
|
||||
|
||||
|
||||
if (Pstream::parRun())
|
||||
{
|
||||
for (int p = 0; p < Pstream::nProcs(); p++)
|
||||
{
|
||||
if (p != Pstream::myProcNo())
|
||||
{
|
||||
const int proc = p;
|
||||
{
|
||||
OPstream toNeighbour(Pstream::blocking, proc);
|
||||
toNeighbour << zoneSurfaceArea_;
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
//- receiving
|
||||
for (int p = 0; p < Pstream::nProcs(); p++)
|
||||
{
|
||||
if (p != Pstream::myProcNo())
|
||||
{
|
||||
scalar zoneSurfaceAreaProc;
|
||||
|
||||
const int proc = p;
|
||||
{
|
||||
IPstream fromNeighbour(Pstream::blocking, proc);
|
||||
fromNeighbour >> zoneSurfaceAreaProc;
|
||||
}
|
||||
|
||||
zoneSurfaceArea_ += zoneSurfaceAreaProc;
|
||||
}
|
||||
}
|
||||
}
|
||||
}
|
||||
else
|
||||
{
|
||||
forAll(faces, f)
|
||||
{
|
||||
const label& faceI = faces[f];
|
||||
|
||||
zoneSurfaceArea_ += mag(mesh_.faceAreas()[faceI]);
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
|
||||
|
||||
void waterFluxController::updateTime()
|
||||
{
|
||||
time_++;
|
||||
|
||||
// const scalar& t = time_.time().timeOutputValue();
|
||||
//
|
||||
// if ((t - initialTime_) < timePeriod_)
|
||||
// {
|
||||
// time_.controlTimeInterval().endTime() = false;
|
||||
// // control_ = false;
|
||||
// }
|
||||
// else
|
||||
// {
|
||||
// // control_ = true;
|
||||
// }
|
||||
}
|
||||
|
||||
void waterFluxController::updateFluxControllerProperties
|
||||
(
|
||||
const dictionary& newDict
|
||||
)
|
||||
{
|
||||
controllerDict_ = newDict.subDict("controllerProperties");
|
||||
|
||||
//- you can reset the controlling zone from here. This essentially
|
||||
// means that the coupling zone can infact move arbitrarily. To make
|
||||
// this happen we probably need to devise a technique for automatically
|
||||
// changing the cellZone else where, and then calling this function to
|
||||
// reset the controlling zone in which the controller operates in.
|
||||
|
||||
if (controllerDict_.found("controlSwitch"))
|
||||
{
|
||||
control_ = Switch(controllerDict_.lookup("controlSwitch"));
|
||||
}
|
||||
|
||||
if (controllerDict_.found("readStateFromFile"))
|
||||
{
|
||||
readStateFromFile_ = Switch
|
||||
(
|
||||
controllerDict_.lookup("readStateFromFile")
|
||||
);
|
||||
}
|
||||
}
|
||||
|
||||
const labelList& waterFluxController::controlZone() const
|
||||
{
|
||||
return mesh_.faceZones()[regionId_];
|
||||
}
|
||||
|
||||
label waterFluxController::isFaceOnControlZone(const label& faceI)
|
||||
{
|
||||
const label f = findIndex(controlZone(), faceI);
|
||||
|
||||
return f;
|
||||
}
|
||||
|
||||
const word& waterFluxController::regionName() const
|
||||
{
|
||||
return regionName_;
|
||||
}
|
||||
|
||||
const scalar& waterFluxController::density() const
|
||||
{
|
||||
return density_;
|
||||
}
|
||||
|
||||
scalar& waterFluxController::density()
|
||||
{
|
||||
return density_;
|
||||
}
|
||||
|
||||
const vector& waterFluxController::velocity() const
|
||||
{
|
||||
return velocity_;
|
||||
}
|
||||
|
||||
vector& waterFluxController::velocity()
|
||||
{
|
||||
return velocity_;
|
||||
}
|
||||
|
||||
const scalar& waterFluxController::temperature() const
|
||||
{
|
||||
return temperature_;
|
||||
}
|
||||
|
||||
scalar& waterFluxController::temperature()
|
||||
{
|
||||
return temperature_;
|
||||
}
|
||||
|
||||
const scalar& waterFluxController::pressure() const
|
||||
{
|
||||
return pressure_;
|
||||
}
|
||||
|
||||
scalar& waterFluxController::pressure()
|
||||
{
|
||||
return pressure_;
|
||||
}
|
||||
|
||||
const tensor& waterFluxController::strainRate() const
|
||||
{
|
||||
return strainRate_;
|
||||
}
|
||||
|
||||
tensor& waterFluxController::strainRate()
|
||||
{
|
||||
return strainRate_;
|
||||
}
|
||||
|
||||
const vector& waterFluxController::tempGradient() const
|
||||
{
|
||||
return tempGradient_;
|
||||
}
|
||||
|
||||
vector& waterFluxController::tempGradient()
|
||||
{
|
||||
return tempGradient_;
|
||||
}
|
||||
|
||||
|
||||
const scalarField& waterFluxController::densityField() const
|
||||
{
|
||||
return densities_;
|
||||
}
|
||||
|
||||
scalarField& waterFluxController::densityField()
|
||||
{
|
||||
return densities_;
|
||||
}
|
||||
|
||||
const vectorField& waterFluxController::velocityField() const
|
||||
{
|
||||
return velocities_;
|
||||
}
|
||||
vectorField& waterFluxController::velocityField()
|
||||
{
|
||||
return velocities_;
|
||||
}
|
||||
|
||||
const scalarField& waterFluxController::temperatureField() const
|
||||
{
|
||||
return temperatures_;
|
||||
}
|
||||
|
||||
scalarField& waterFluxController::temperatureField()
|
||||
{
|
||||
return temperatures_;
|
||||
}
|
||||
|
||||
const scalarField& waterFluxController::pressureField() const
|
||||
{
|
||||
return pressures_;
|
||||
}
|
||||
|
||||
scalarField& waterFluxController::pressureField()
|
||||
{
|
||||
return pressures_;
|
||||
}
|
||||
|
||||
|
||||
const bool& waterFluxController::singleValueController() const
|
||||
{
|
||||
return singleValueController_;
|
||||
}
|
||||
|
||||
bool& waterFluxController::singleValueController()
|
||||
{
|
||||
return singleValueController_;
|
||||
}
|
||||
|
||||
const bool& waterFluxController::fieldController() const
|
||||
{
|
||||
return fieldController_;
|
||||
}
|
||||
|
||||
bool& waterFluxController::fieldController()
|
||||
{
|
||||
return fieldController_;
|
||||
}
|
||||
|
||||
|
||||
const bool& waterFluxController::writeInTimeDir() const
|
||||
{
|
||||
return writeInTimeDir_;
|
||||
}
|
||||
|
||||
const bool& waterFluxController::writeInCase() const
|
||||
{
|
||||
return writeInCase_;
|
||||
}
|
||||
|
||||
|
||||
// const scalar waterFluxController::avReqDensity() const
|
||||
// {
|
||||
// scalar totalDensity = 0.0;
|
||||
//
|
||||
// forAll(densities_, c)
|
||||
// {
|
||||
// totalDensity += densities_[c];
|
||||
// }
|
||||
//
|
||||
// if (cells_.size() > 0)
|
||||
// {
|
||||
// totalDensity /= scalar(cells_.size());
|
||||
// }
|
||||
//
|
||||
// return totalDensity;
|
||||
// }
|
||||
//
|
||||
// const vector waterFluxController::avReqVelocity() const
|
||||
// {
|
||||
// vector totalVel = vector::zero;
|
||||
//
|
||||
// forAll(velocities_, c)
|
||||
// {
|
||||
// totalVel += velocities_[c];
|
||||
// }
|
||||
//
|
||||
// if (cells_.size() > 0)
|
||||
// {
|
||||
// totalVel /= scalar(cells_.size());
|
||||
// }
|
||||
//
|
||||
// return totalVel;
|
||||
// }
|
||||
//
|
||||
// const scalar waterFluxController::avReqTemperature() const
|
||||
// {
|
||||
// scalar totalTemp = 0.0;
|
||||
//
|
||||
// forAll(densities_, c)
|
||||
// {
|
||||
// totalTemp += temperatures_[c];
|
||||
// }
|
||||
//
|
||||
// if (cells_.size() > 0)
|
||||
// {
|
||||
// totalTemp /= scalar(cells_.size());
|
||||
// }
|
||||
//
|
||||
// return totalTemp;
|
||||
// }
|
||||
|
||||
|
||||
|
||||
} // End namespace Foam
|
||||
|
||||
// ************************************************************************* //
|
||||
@ -1,272 +0,0 @@
|
||||
/*---------------------------------------------------------------------------*\
|
||||
========= |
|
||||
\\ / F ield | OpenFOAM: The Open Source CFD Toolbox
|
||||
\\ / O peration |
|
||||
\\ / A nd | Copyright (C) 2008-2011 OpenCFD Ltd.
|
||||
\\/ 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/>.
|
||||
|
||||
Class
|
||||
waterFluxController
|
||||
|
||||
Description
|
||||
|
||||
SourceFiles
|
||||
waterFluxControllerI.H
|
||||
waterFluxController.C
|
||||
waterFluxControllerIO.C
|
||||
|
||||
\*---------------------------------------------------------------------------*/
|
||||
|
||||
#ifndef waterFluxController_H
|
||||
#define waterFluxController_H
|
||||
|
||||
#include "IOdictionary.H"
|
||||
#include "Time.H"
|
||||
#include "autoPtr.H"
|
||||
#include "runTimeSelectionTables.H"
|
||||
#include "vector.H"
|
||||
#include "volFields.H"
|
||||
#include "Random.H"
|
||||
#include "polyatomic.H"
|
||||
#include "timeData.H"
|
||||
#include "writeTimeData.H"
|
||||
|
||||
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
|
||||
|
||||
namespace Foam
|
||||
{
|
||||
|
||||
/*---------------------------------------------------------------------------*\
|
||||
Class waterFluxController Declaration
|
||||
\*---------------------------------------------------------------------------*/
|
||||
|
||||
class waterFluxController
|
||||
{
|
||||
|
||||
protected:
|
||||
|
||||
// Protected data
|
||||
|
||||
// Time& time_;
|
||||
|
||||
const fvMesh& mesh_;
|
||||
|
||||
polyatomicCloud& cloud_;
|
||||
|
||||
Random rndGen_;
|
||||
|
||||
//- subDictionary containing the properties
|
||||
dictionary controllerDict_;
|
||||
|
||||
|
||||
dictionary timeDict_;
|
||||
|
||||
timeData time_;
|
||||
|
||||
//- name of face zone
|
||||
word regionName_;
|
||||
label regionId_;
|
||||
// labelList faces_;
|
||||
|
||||
scalar zoneSurfaceArea_;
|
||||
|
||||
labelList internalFaces_;
|
||||
labelList processorFaces_;
|
||||
|
||||
bool control_;
|
||||
bool readStateFromFile_;
|
||||
|
||||
//- set all the properties below from model if required
|
||||
|
||||
bool singleValueController_;
|
||||
|
||||
// target values
|
||||
scalar density_;
|
||||
vector velocity_;
|
||||
scalar temperature_;
|
||||
scalar pressure_;
|
||||
|
||||
tensor strainRate_;
|
||||
vector tempGradient_;
|
||||
|
||||
bool fieldController_;
|
||||
|
||||
//- targeted fields
|
||||
scalarField densities_;
|
||||
vectorField velocities_;
|
||||
scalarField temperatures_;
|
||||
scalarField pressures_;
|
||||
|
||||
bool writeInTimeDir_;
|
||||
bool writeInCase_;
|
||||
|
||||
|
||||
|
||||
|
||||
// Private Member Functions
|
||||
|
||||
void setFacesInfo();
|
||||
|
||||
|
||||
public:
|
||||
|
||||
//- Runtime type information
|
||||
TypeName("waterFluxController");
|
||||
|
||||
// Declare runtime constructor selection table
|
||||
declareRunTimeSelectionTable
|
||||
(
|
||||
autoPtr,
|
||||
waterFluxController,
|
||||
dictionary,
|
||||
(
|
||||
Time& t,
|
||||
polyatomicCloud& cloud,
|
||||
const dictionary& dict
|
||||
),
|
||||
(t, cloud, dict)
|
||||
);
|
||||
|
||||
// Constructors
|
||||
|
||||
//- Construct from components
|
||||
waterFluxController
|
||||
(
|
||||
Time& t,
|
||||
polyatomicCloud& cloud,
|
||||
const dictionary& dict
|
||||
);
|
||||
|
||||
|
||||
// Selectors
|
||||
|
||||
static autoPtr<waterFluxController> New
|
||||
(
|
||||
Time& t,
|
||||
polyatomicCloud& cloud,
|
||||
const dictionary& dict
|
||||
);
|
||||
|
||||
|
||||
// Destructor
|
||||
|
||||
virtual ~waterFluxController();
|
||||
|
||||
|
||||
// Member Functions
|
||||
|
||||
void updateTime();
|
||||
|
||||
//- create an initial configuration
|
||||
virtual void initialConfiguration() = 0;
|
||||
|
||||
|
||||
//- calculate any required properties
|
||||
virtual void calculateProperties() = 0;
|
||||
|
||||
|
||||
//- control the polyatomic from the tracking function
|
||||
virtual void controlMol
|
||||
(
|
||||
polyatomic& mol,
|
||||
polyatomic::trackData& td
|
||||
) = 0;
|
||||
|
||||
//- output data
|
||||
virtual void output
|
||||
(
|
||||
const fileName& fixedPathName,
|
||||
const fileName& timePath
|
||||
) = 0;
|
||||
|
||||
|
||||
//- E. update properties from a modified dictionary
|
||||
virtual void updateProperties(const dictionary&) = 0;
|
||||
|
||||
|
||||
void updateFluxControllerProperties(const dictionary&);
|
||||
|
||||
// Access
|
||||
|
||||
//- return the control zone cells
|
||||
const labelList& controlZone() const;
|
||||
|
||||
|
||||
label isFaceOnControlZone(const label& faceI);
|
||||
|
||||
//- return the control zone name
|
||||
const word& regionName() const;
|
||||
|
||||
//- return the targeted values
|
||||
const scalar& density() const;
|
||||
scalar& density();
|
||||
|
||||
const vector& velocity() const;
|
||||
vector& velocity();
|
||||
|
||||
const scalar& temperature() const;
|
||||
scalar& temperature();
|
||||
|
||||
const scalar& pressure() const;
|
||||
scalar& pressure();
|
||||
|
||||
const tensor& strainRate() const;
|
||||
tensor& strainRate();
|
||||
|
||||
const vector& tempGradient() const;
|
||||
vector& tempGradient();
|
||||
|
||||
//- return the targeted fields
|
||||
const scalarField& densityField() const;
|
||||
scalarField& densityField();
|
||||
|
||||
const vectorField& velocityField() const;
|
||||
vectorField& velocityField();
|
||||
|
||||
const scalarField& temperatureField() const;
|
||||
scalarField& temperatureField();
|
||||
|
||||
const scalarField& pressureField() const;
|
||||
scalarField& pressureField();
|
||||
|
||||
|
||||
const bool& singleValueController() const;
|
||||
bool& singleValueController();
|
||||
|
||||
const bool& fieldController() const;
|
||||
bool& fieldController();
|
||||
|
||||
const bool& writeInTimeDir() const;
|
||||
const bool& writeInCase() const;
|
||||
|
||||
// const scalar avReqDensity() const;
|
||||
// const vector avReqVelocity() const;
|
||||
// const scalar avReqTemperature() const;
|
||||
};
|
||||
|
||||
|
||||
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
|
||||
|
||||
} // End namespace Foam
|
||||
|
||||
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
|
||||
|
||||
#endif
|
||||
|
||||
// ************************************************************************* //
|
||||
@ -1,490 +0,0 @@
|
||||
/*---------------------------------------------------------------------------*\
|
||||
========= |
|
||||
\\ / F ield | OpenFOAM: The Open Source CFD Toolbox
|
||||
\\ / O peration |
|
||||
\\ / A nd | Copyright (C) 2011-2011 OpenCFD Ltd.
|
||||
\\/ 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/>.
|
||||
|
||||
\*---------------------------------------------------------------------------*/
|
||||
|
||||
#include "stateController.H"
|
||||
#include "IFstream.H"
|
||||
#include "polyatomicCloud.H"
|
||||
|
||||
// * * * * * * * * * * * * * * Static Data Members * * * * * * * * * * * * * //
|
||||
|
||||
namespace Foam
|
||||
{
|
||||
|
||||
defineTypeNameAndDebug(stateController, 0);
|
||||
|
||||
defineRunTimeSelectionTable(stateController, dictionary);
|
||||
|
||||
}
|
||||
|
||||
|
||||
// * * * * * * * * * * * * * * * * Constructors * * * * * * * * * * * * * * //
|
||||
|
||||
Foam::stateController::stateController
|
||||
(
|
||||
polyatomicCloud& cloud,
|
||||
const dictionary& dict
|
||||
)
|
||||
:
|
||||
mesh_(refCast<const fvMesh>(cloud.mesh())),
|
||||
cloud_(cloud),
|
||||
rndGen_(clock::getTime()),
|
||||
controllerDict_(dict.subDict("controllerProperties")),
|
||||
timeDict_(controllerDict_.subDict("timeProperties")),
|
||||
time_(mesh_.time(), timeDict_),
|
||||
timePeriod_(readScalar(timeDict_.lookup("initialTimePeriod"))), //temp
|
||||
initialTime_(time_.time().startTime().value()),
|
||||
regionName_(controllerDict_.lookup("zoneName")),
|
||||
regionId_(-1),
|
||||
control_(true),
|
||||
readStateFromFile_(true),
|
||||
singleValueController_(false),
|
||||
density_(0.0),
|
||||
velocity_(vector::zero),
|
||||
temperature_(0.0),
|
||||
pressure_(0.0),
|
||||
strainRate_(tensor::zero),
|
||||
tempGradient_(vector::zero),
|
||||
fieldController_(false),
|
||||
densities_(),
|
||||
velocities_(),
|
||||
temperatures_(),
|
||||
pressures_(),
|
||||
writeInTimeDir_(true),
|
||||
writeInCase_(true)
|
||||
{
|
||||
const cellZoneMesh& cellZones = mesh_.cellZones();
|
||||
|
||||
regionId_ = cellZones.findZoneID(regionName_);
|
||||
|
||||
if (regionId_ == -1)
|
||||
{
|
||||
FatalErrorIn("stateController::stateController()")
|
||||
<< "Cannot find region: " << regionName_ << nl << "in: "
|
||||
<< time_.time().system()/"controllersDict"
|
||||
<< exit(FatalError);
|
||||
}
|
||||
|
||||
control_ = Switch(controllerDict_.lookup("controlSwitch"));
|
||||
|
||||
readStateFromFile_ = Switch(controllerDict_.lookup("readStateFromFile"));
|
||||
|
||||
const scalar& avTimeInterval = time_.averageTimeInterval().deltaT();
|
||||
|
||||
if ((timePeriod_ < avTimeInterval) && (timePeriod_ > 0.0))
|
||||
{
|
||||
timePeriod_ = avTimeInterval;
|
||||
}
|
||||
}
|
||||
|
||||
|
||||
// * * * * * * * * * * * * * * * * Selectors * * * * * * * * * * * * * * * * //
|
||||
|
||||
Foam::autoPtr<Foam::stateController> Foam::stateController::New
|
||||
(
|
||||
polyatomicCloud& cloud,
|
||||
const dictionary& dict
|
||||
)
|
||||
{
|
||||
word stateControllerName
|
||||
(
|
||||
dict.lookup("stateControllerModel")
|
||||
);
|
||||
|
||||
Info<< "Selecting stateController "
|
||||
<< stateControllerName << endl;
|
||||
|
||||
dictionaryConstructorTable::iterator cstrIter =
|
||||
dictionaryConstructorTablePtr_->find(stateControllerName);
|
||||
|
||||
if (cstrIter == dictionaryConstructorTablePtr_->end())
|
||||
{
|
||||
FatalError
|
||||
<< "stateController::New(const dictionary&) : " << endl
|
||||
<< " unknown stateController type "
|
||||
<< stateControllerName
|
||||
<< ", constructor not in hash table" << endl << endl
|
||||
<< " Valid types are :" << endl;
|
||||
Info<< dictionaryConstructorTablePtr_->toc() << abort(FatalError);
|
||||
}
|
||||
|
||||
return autoPtr<stateController>
|
||||
(
|
||||
cstrIter()(cloud, dict)
|
||||
);
|
||||
}
|
||||
|
||||
|
||||
// * * * * * * * * * * * * * * * * Destructor * * * * * * * * * * * * * * * //
|
||||
|
||||
Foam::stateController::~stateController()
|
||||
{}
|
||||
|
||||
|
||||
// * * * * * * * * * * * * * * * Member Functions * * * * * * * * * * * * * //
|
||||
|
||||
void Foam::stateController::updateTime()
|
||||
{
|
||||
time_++;
|
||||
|
||||
const scalar& t = time_.time().timeOutputValue();
|
||||
|
||||
if ((t - initialTime_) < timePeriod_)
|
||||
{
|
||||
time_.controlTimeInterval().endTime() = false;
|
||||
}
|
||||
}
|
||||
|
||||
|
||||
void Foam::stateController::updateStateControllerProperties
|
||||
(
|
||||
const dictionary& newDict
|
||||
)
|
||||
{
|
||||
controllerDict_ = newDict.subDict("controllerProperties");
|
||||
|
||||
if (controllerDict_.found("controlSwitch"))
|
||||
{
|
||||
control_ = Switch(controllerDict_.lookup("controlSwitch"));
|
||||
}
|
||||
|
||||
if (controllerDict_.found("readStateFromFile"))
|
||||
{
|
||||
readStateFromFile_ = Switch
|
||||
(
|
||||
controllerDict_.lookup("readStateFromFile")
|
||||
);
|
||||
}
|
||||
|
||||
timeDict_ = controllerDict_.subDict("timeProperties");
|
||||
|
||||
if (timeDict_.found("resetAtOutput"))
|
||||
{
|
||||
time_.resetFieldsAtOutput() = Switch(timeDict_.lookup("resetAtOutput"));
|
||||
}
|
||||
}
|
||||
|
||||
|
||||
const Foam::labelList& Foam::stateController::controlZone() const
|
||||
{
|
||||
return mesh_.cellZones()[regionId_];
|
||||
}
|
||||
|
||||
const Foam::word& Foam::stateController::regionName() const
|
||||
{
|
||||
return regionName_;
|
||||
}
|
||||
|
||||
|
||||
Foam::scalar Foam::stateController::density() const
|
||||
{
|
||||
return density_;
|
||||
}
|
||||
|
||||
|
||||
Foam::scalar& Foam::stateController::density()
|
||||
{
|
||||
return density_;
|
||||
}
|
||||
|
||||
|
||||
const Foam::vector& Foam::stateController::velocity() const
|
||||
{
|
||||
return velocity_;
|
||||
}
|
||||
|
||||
|
||||
Foam::vector& Foam::stateController::velocity()
|
||||
{
|
||||
return velocity_;
|
||||
}
|
||||
|
||||
|
||||
Foam::scalar Foam::stateController::temperature() const
|
||||
{
|
||||
return temperature_;
|
||||
}
|
||||
|
||||
|
||||
Foam::scalar& Foam::stateController::temperature()
|
||||
{
|
||||
return temperature_;
|
||||
}
|
||||
|
||||
const Foam::scalar& Foam::stateController::pressure() const
|
||||
{
|
||||
return pressure_;
|
||||
}
|
||||
|
||||
|
||||
Foam::scalar& Foam::stateController::pressure()
|
||||
{
|
||||
return pressure_;
|
||||
}
|
||||
|
||||
|
||||
const Foam::tensor& Foam::stateController::strainRate() const
|
||||
{
|
||||
return strainRate_;
|
||||
}
|
||||
|
||||
|
||||
Foam::tensor& Foam::stateController::strainRate()
|
||||
{
|
||||
return strainRate_;
|
||||
}
|
||||
|
||||
|
||||
const Foam::vector& Foam::stateController::tempGradient() const
|
||||
{
|
||||
return tempGradient_;
|
||||
}
|
||||
|
||||
|
||||
Foam::vector& Foam::stateController::tempGradient()
|
||||
{
|
||||
return tempGradient_;
|
||||
}
|
||||
|
||||
|
||||
const Foam::scalarField& Foam::stateController::densityField() const
|
||||
{
|
||||
return densities_;
|
||||
}
|
||||
|
||||
Foam::scalarField& Foam::stateController::densityField()
|
||||
{
|
||||
return densities_;
|
||||
}
|
||||
|
||||
|
||||
const Foam::vectorField& Foam::stateController::velocityField() const
|
||||
{
|
||||
return velocities_;
|
||||
}
|
||||
|
||||
|
||||
Foam::vectorField& Foam::stateController::velocityField()
|
||||
{
|
||||
return velocities_;
|
||||
}
|
||||
|
||||
|
||||
const Foam::scalarField& Foam::stateController::temperatureField() const
|
||||
{
|
||||
return temperatures_;
|
||||
}
|
||||
|
||||
|
||||
Foam::scalarField& Foam::stateController::temperatureField()
|
||||
{
|
||||
return temperatures_;
|
||||
}
|
||||
|
||||
|
||||
const Foam::scalarField& Foam::stateController::pressureField() const
|
||||
{
|
||||
return pressures_;
|
||||
}
|
||||
|
||||
|
||||
Foam::scalarField& Foam::stateController::pressureField()
|
||||
{
|
||||
return pressures_;
|
||||
}
|
||||
|
||||
|
||||
bool Foam::stateController::singleValueController() const
|
||||
{
|
||||
return singleValueController_;
|
||||
}
|
||||
|
||||
|
||||
bool& Foam::stateController::singleValueController()
|
||||
{
|
||||
return singleValueController_;
|
||||
}
|
||||
|
||||
|
||||
bool Foam::stateController::fieldController() const
|
||||
{
|
||||
return fieldController_;
|
||||
}
|
||||
|
||||
|
||||
bool& Foam::stateController::fieldController()
|
||||
{
|
||||
return fieldController_;
|
||||
}
|
||||
|
||||
|
||||
bool Foam::stateController::writeInTimeDir() const
|
||||
{
|
||||
return writeInTimeDir_;
|
||||
}
|
||||
|
||||
|
||||
bool Foam::stateController::writeInCase() const
|
||||
{
|
||||
return writeInCase_;
|
||||
}
|
||||
|
||||
|
||||
Foam::scalar Foam::stateController::avReqDensity()
|
||||
{
|
||||
scalar totalDensity = 0.0;
|
||||
|
||||
if (singleValueController_)
|
||||
{
|
||||
totalDensity = density_;
|
||||
}
|
||||
else if (fieldController_)
|
||||
{
|
||||
label controlCells = controlZone().size();
|
||||
|
||||
forAll(densities_, c)
|
||||
{
|
||||
totalDensity += densities_[c];
|
||||
}
|
||||
|
||||
if (Pstream::parRun())
|
||||
{
|
||||
reduce(totalDensity, sumOp<scalar>());
|
||||
|
||||
reduce(controlCells, sumOp<label>());
|
||||
}
|
||||
|
||||
if (controlCells > 0)
|
||||
{
|
||||
totalDensity /= scalar(controlCells);
|
||||
}
|
||||
}
|
||||
|
||||
return totalDensity;
|
||||
}
|
||||
|
||||
|
||||
Foam::vector Foam::stateController::avReqVelocity()
|
||||
{
|
||||
vector totalVel = vector::zero;
|
||||
|
||||
if (singleValueController_)
|
||||
{
|
||||
totalVel = velocity_;
|
||||
}
|
||||
else if (fieldController_)
|
||||
{
|
||||
label controlCells = controlZone().size();
|
||||
|
||||
forAll(velocities_, c)
|
||||
{
|
||||
totalVel += velocities_[c];
|
||||
}
|
||||
|
||||
if (Pstream::parRun())
|
||||
{
|
||||
reduce(totalVel, sumOp<vector>());
|
||||
|
||||
reduce(controlCells, sumOp<label>());
|
||||
}
|
||||
|
||||
if (controlCells > 0)
|
||||
{
|
||||
totalVel /= scalar(controlCells);
|
||||
}
|
||||
}
|
||||
|
||||
return totalVel;
|
||||
}
|
||||
|
||||
|
||||
Foam::scalar Foam::stateController::avReqTemperature()
|
||||
{
|
||||
scalar totalTemp = 0.0;
|
||||
|
||||
if (singleValueController_)
|
||||
{
|
||||
totalTemp = temperature_;
|
||||
}
|
||||
else if (fieldController_)
|
||||
{
|
||||
label controlCells = controlZone().size();
|
||||
|
||||
forAll(temperatures_, c)
|
||||
{
|
||||
totalTemp += temperatures_[c];
|
||||
}
|
||||
|
||||
if (Pstream::parRun())
|
||||
{
|
||||
reduce(totalTemp, sumOp<scalar>());
|
||||
|
||||
reduce(controlCells, sumOp<label>());
|
||||
}
|
||||
|
||||
if (controlCells > 0)
|
||||
{
|
||||
totalTemp /= scalar(controlCells);
|
||||
}
|
||||
}
|
||||
|
||||
return totalTemp;
|
||||
}
|
||||
|
||||
|
||||
Foam::scalar Foam::stateController::avReqPressure()
|
||||
{
|
||||
scalar totalPressure = 0.0;
|
||||
|
||||
if (singleValueController_)
|
||||
{
|
||||
totalPressure = pressure_;
|
||||
}
|
||||
else if (fieldController_)
|
||||
{
|
||||
label controlCells = controlZone().size();
|
||||
|
||||
forAll(pressures_, c)
|
||||
{
|
||||
totalPressure += pressures_[c];
|
||||
}
|
||||
|
||||
if (Pstream::parRun())
|
||||
{
|
||||
reduce(totalPressure, sumOp<scalar>());
|
||||
|
||||
reduce(controlCells, sumOp<label>());
|
||||
}
|
||||
|
||||
if (controlCells > 0)
|
||||
{
|
||||
totalPressure /= scalar(controlCells);
|
||||
}
|
||||
}
|
||||
|
||||
return totalPressure;
|
||||
}
|
||||
|
||||
|
||||
// ************************************************************************* //
|
||||
@ -1,270 +0,0 @@
|
||||
/*---------------------------------------------------------------------------*\
|
||||
========= |
|
||||
\\ / F ield | OpenFOAM: The Open Source CFD Toolbox
|
||||
\\ / O peration |
|
||||
\\ / A nd | Copyright (C) 2011-2011 OpenCFD Ltd.
|
||||
\\/ 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/>.
|
||||
|
||||
Class
|
||||
stateController
|
||||
|
||||
Description
|
||||
|
||||
Basic/abstract class of a state controller
|
||||
|
||||
SourceFiles
|
||||
stateControllerI.H
|
||||
stateController.C
|
||||
stateControllerIO.C
|
||||
|
||||
\*---------------------------------------------------------------------------*/
|
||||
|
||||
#ifndef stateController_H
|
||||
#define stateController_H
|
||||
|
||||
#include "IOdictionary.H"
|
||||
#include "autoPtr.H"
|
||||
#include "runTimeSelectionTables.H"
|
||||
#include "vector.H"
|
||||
#include "volFields.H"
|
||||
#include "Random.H"
|
||||
#include "polyatomic.H"
|
||||
#include "timeData.H"
|
||||
#include "writeTimeData.H"
|
||||
#include "selectIds.H"
|
||||
|
||||
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
|
||||
|
||||
namespace Foam
|
||||
{
|
||||
|
||||
/*---------------------------------------------------------------------------*\
|
||||
Class stateController Declaration
|
||||
\*---------------------------------------------------------------------------*/
|
||||
|
||||
class stateController
|
||||
{
|
||||
|
||||
protected:
|
||||
|
||||
// Protected data
|
||||
|
||||
//-
|
||||
const fvMesh& mesh_;
|
||||
|
||||
//-
|
||||
polyatomicCloud& cloud_;
|
||||
|
||||
//-
|
||||
Random rndGen_;
|
||||
|
||||
//- subDictionary containing the properties
|
||||
dictionary controllerDict_;
|
||||
|
||||
//-
|
||||
dictionary timeDict_;
|
||||
|
||||
//-
|
||||
timeData time_;
|
||||
|
||||
//-
|
||||
scalar timePeriod_;
|
||||
|
||||
//-
|
||||
scalar initialTime_;
|
||||
|
||||
//- name of control zone
|
||||
word regionName_;
|
||||
|
||||
//-
|
||||
label regionId_;
|
||||
|
||||
//-
|
||||
bool control_;
|
||||
|
||||
//-
|
||||
bool readStateFromFile_;
|
||||
|
||||
//- set all the properties below from model if required
|
||||
|
||||
//-
|
||||
bool singleValueController_;
|
||||
|
||||
//- target values
|
||||
scalar density_;
|
||||
vector velocity_;
|
||||
scalar temperature_;
|
||||
scalar pressure_;
|
||||
tensor strainRate_;
|
||||
vector tempGradient_;
|
||||
|
||||
//- set this in model
|
||||
bool fieldController_;
|
||||
|
||||
//- targeted fields
|
||||
scalarField densities_;
|
||||
vectorField velocities_;
|
||||
scalarField temperatures_;
|
||||
scalarField pressures_;
|
||||
|
||||
// set these in model
|
||||
bool writeInTimeDir_;
|
||||
bool writeInCase_;
|
||||
|
||||
|
||||
public:
|
||||
|
||||
//- Runtime type information
|
||||
TypeName("stateController");
|
||||
|
||||
//- Declare runtime constructor selection table
|
||||
declareRunTimeSelectionTable
|
||||
(
|
||||
autoPtr,
|
||||
stateController,
|
||||
dictionary,
|
||||
(
|
||||
polyatomicCloud& cloud,
|
||||
const dictionary& dict
|
||||
),
|
||||
(t, cloud, dict)
|
||||
);
|
||||
|
||||
// Constructors
|
||||
|
||||
//- Construct from components
|
||||
stateController
|
||||
(
|
||||
polyatomicCloud& cloud,
|
||||
const dictionary& dict
|
||||
);
|
||||
|
||||
|
||||
// Selectors
|
||||
|
||||
static autoPtr<stateController> New
|
||||
(
|
||||
polyatomicCloud& cloud,
|
||||
const dictionary& dict
|
||||
);
|
||||
|
||||
|
||||
// Destructor
|
||||
|
||||
virtual ~stateController();
|
||||
|
||||
|
||||
// Member Functions
|
||||
|
||||
|
||||
void updateTime();
|
||||
|
||||
//- create an initial configuration
|
||||
virtual void initialConfiguration() = 0;
|
||||
|
||||
//- calculate any required properties
|
||||
virtual void calculateProperties() = 0;
|
||||
|
||||
//- control molecules at different stages of the integration time-step
|
||||
virtual void controlMolsBeg() = 0;
|
||||
|
||||
virtual void controlBeforeForces() = 0;
|
||||
|
||||
virtual void controlMols() = 0;
|
||||
|
||||
virtual void controlMolsEnd() = 0;
|
||||
|
||||
|
||||
//- output data
|
||||
virtual void output
|
||||
(
|
||||
const fileName& fixedPathName,
|
||||
const fileName& timePath
|
||||
) = 0;
|
||||
|
||||
//- update properties from a modified dictionary
|
||||
virtual void updateProperties(const dictionary&) = 0;
|
||||
|
||||
void updateStateControllerProperties(const dictionary&);
|
||||
|
||||
// Access
|
||||
|
||||
//- return the control zone cells
|
||||
const labelList& controlZone() const;
|
||||
|
||||
//- return the control zone name
|
||||
const word& regionName() const;
|
||||
|
||||
//- return the targeted fields
|
||||
scalar density() const;
|
||||
scalar& density();
|
||||
|
||||
const vector& velocity() const;
|
||||
vector& velocity();
|
||||
|
||||
scalar temperature() const;
|
||||
scalar& temperature();
|
||||
|
||||
scalar pressure() const;
|
||||
scalar& pressure();
|
||||
|
||||
const tensor& strainRate() const;
|
||||
tensor& strainRate();
|
||||
|
||||
const vector& tempGradient() const;
|
||||
vector& tempGradient();
|
||||
|
||||
//- return the targeted fields
|
||||
const scalarField& densityField() const;
|
||||
scalarField& densityField();
|
||||
|
||||
const vectorField& velocityField() const;
|
||||
vectorField& velocityField();
|
||||
|
||||
const scalarField& temperatureField() const;
|
||||
scalarField& temperatureField();
|
||||
|
||||
const scalarField& pressureField() const;
|
||||
scalarField& pressureField();
|
||||
|
||||
bool singleValueController() const;
|
||||
bool& singleValueController();
|
||||
|
||||
bool fieldController() const;
|
||||
bool& fieldController();
|
||||
|
||||
bool writeInTimeDir() const;
|
||||
bool writeInCase() const;
|
||||
|
||||
scalar avReqDensity();
|
||||
vector avReqVelocity();
|
||||
scalar avReqTemperature();
|
||||
scalar avReqPressure();
|
||||
};
|
||||
|
||||
|
||||
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
|
||||
|
||||
} // End namespace Foam
|
||||
|
||||
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
|
||||
|
||||
#endif
|
||||
|
||||
// ************************************************************************* //
|
||||
@ -1,114 +0,0 @@
|
||||
/*---------------------------------------------------------------------------*\
|
||||
========= |
|
||||
\\ / F ield | OpenFOAM: The Open Source CFD Toolbox
|
||||
\\ / O peration |
|
||||
\\ / A nd | Copyright (C) 2011-2011 OpenCFD Ltd.
|
||||
\\/ 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/>.
|
||||
|
||||
\*---------------------------------------------------------------------------*/
|
||||
|
||||
#include "constPropSite.H"
|
||||
|
||||
// * * * * * * * * * * * * * * * * Constructors * * * * * * * * * * * * * * //
|
||||
|
||||
Foam::constPropSite::constPropSite()
|
||||
:
|
||||
siteReferencePosition_(vector::zero),
|
||||
siteMass_(0.0),
|
||||
siteCharge_(0.0),
|
||||
siteId_(0),
|
||||
name_(),
|
||||
pairPotentialSite_(false),
|
||||
electrostaticSite_(false)
|
||||
{}
|
||||
|
||||
|
||||
Foam::constPropSite::constPropSite
|
||||
(
|
||||
const vector& siteReferencePosition,
|
||||
const scalar& siteMass,
|
||||
const scalar& siteCharge,
|
||||
const label& siteId,
|
||||
const word& name,
|
||||
const bool& pairPotentialSite,
|
||||
const bool& electrostaticSite
|
||||
)
|
||||
:
|
||||
siteReferencePosition_(siteReferencePosition),
|
||||
siteMass_(siteMass),
|
||||
siteCharge_(siteCharge),
|
||||
siteId_(siteId),
|
||||
name_(name),
|
||||
pairPotentialSite_(pairPotentialSite),
|
||||
electrostaticSite_(electrostaticSite)
|
||||
{}
|
||||
|
||||
|
||||
// * * * * * * * * * * * * * * * * Destructor * * * * * * * * * * * * * * * //
|
||||
|
||||
Foam::constPropSite::~constPropSite()
|
||||
{}
|
||||
|
||||
|
||||
// * * * * * * * * * * * * * * * IOstream Operators * * * * * * * * * * * * //
|
||||
|
||||
Foam::Istream& Foam::operator>>(Istream& is, constPropSite& cPS)
|
||||
{
|
||||
is >> cPS.siteReferencePosition_
|
||||
>> cPS.siteMass_
|
||||
>> cPS.siteCharge_
|
||||
>> cPS.siteId_
|
||||
>> cPS.name_
|
||||
>> cPS.pairPotentialSite_
|
||||
>> cPS.electrostaticSite_;
|
||||
|
||||
// Check state of Istream
|
||||
is.check
|
||||
(
|
||||
"Foam::Istream& Foam::operator>>"
|
||||
"(Foam::Istream&, Foam::constPropSite&)"
|
||||
);
|
||||
|
||||
return is;
|
||||
}
|
||||
|
||||
|
||||
Foam::Ostream& Foam::operator<<(Ostream& os, const constPropSite& cPS)
|
||||
{
|
||||
|
||||
os << token::SPACE << cPS.siteReferencePosition()
|
||||
<< token::SPACE << cPS.siteMass()
|
||||
<< token::SPACE << cPS.siteCharge()
|
||||
<< token::SPACE << cPS.siteId()
|
||||
<< token::SPACE << cPS.name()
|
||||
<< token::SPACE << cPS.pairPotentialSite()
|
||||
<< token::SPACE << cPS.electrostaticSite();
|
||||
|
||||
// Check state of Ostream
|
||||
os.check
|
||||
(
|
||||
"Foam::Ostream& Foam::operator<<(Foam::Ostream&, "
|
||||
"const Foam::constPropSite&)"
|
||||
);
|
||||
|
||||
return os;
|
||||
}
|
||||
|
||||
|
||||
// ************************************************************************* //
|
||||
@ -1,185 +0,0 @@
|
||||
/*---------------------------------------------------------------------------*\
|
||||
========= |
|
||||
\\ / F ield | OpenFOAM: The Open Source CFD Toolbox
|
||||
\\ / O peration |
|
||||
\\ / A nd | Copyright (C) 2011-2011 OpenCFD Ltd.
|
||||
\\/ 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/>.
|
||||
|
||||
Class
|
||||
|
||||
|
||||
Description
|
||||
|
||||
|
||||
SourceFiles
|
||||
constPropSiteI.H
|
||||
constPropSite.C
|
||||
|
||||
\*---------------------------------------------------------------------------*/
|
||||
|
||||
#ifndef constPropSite_H
|
||||
#define constPropSite_H
|
||||
|
||||
#include "vector.H"
|
||||
#include "IOstreams.H"
|
||||
|
||||
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
|
||||
|
||||
namespace Foam
|
||||
{
|
||||
|
||||
// Forward declaration of classes
|
||||
class Istream;
|
||||
class Ostream;
|
||||
|
||||
// Forward declaration of friend functions and operators
|
||||
class constPropSite;
|
||||
Istream& operator>>(Istream&, constPropSite&);
|
||||
Ostream& operator<<(Ostream&, const constPropSite&);
|
||||
|
||||
|
||||
/*---------------------------------------------------------------------------*\
|
||||
Class constPropSite Declaration
|
||||
\*---------------------------------------------------------------------------*/
|
||||
|
||||
class constPropSite
|
||||
{
|
||||
// Private data
|
||||
|
||||
//-
|
||||
vector siteReferencePosition_;
|
||||
|
||||
//-
|
||||
scalar siteMass_;
|
||||
|
||||
//-
|
||||
scalar siteCharge_;
|
||||
|
||||
//-
|
||||
label siteId_;
|
||||
|
||||
//-
|
||||
word name_;
|
||||
|
||||
//-
|
||||
bool pairPotentialSite_;
|
||||
|
||||
//-
|
||||
bool electrostaticSite_;
|
||||
|
||||
|
||||
public:
|
||||
|
||||
// Constructors
|
||||
|
||||
//- Construct null
|
||||
constPropSite();
|
||||
|
||||
//- Construct from components
|
||||
constPropSite
|
||||
(
|
||||
const vector& siteReferencePosition,
|
||||
const scalar& siteMass,
|
||||
const scalar& siteCharge,
|
||||
const label& siteId,
|
||||
const word& name,
|
||||
const bool& pairPotentialSite,
|
||||
const bool& electrostaticSite
|
||||
);
|
||||
|
||||
|
||||
// Selectors
|
||||
|
||||
// Destructor
|
||||
|
||||
~constPropSite();
|
||||
|
||||
// Member Functions
|
||||
|
||||
// Access
|
||||
|
||||
//-
|
||||
inline const vector& siteReferencePosition() const;
|
||||
|
||||
//-
|
||||
inline vector& siteReferencePosition();
|
||||
|
||||
//-
|
||||
inline const scalar& siteMass() const;
|
||||
|
||||
//-
|
||||
inline scalar& siteMass();
|
||||
|
||||
//-
|
||||
inline const scalar& siteCharge() const;
|
||||
|
||||
//-
|
||||
inline scalar& siteCharge();
|
||||
|
||||
//-
|
||||
inline const label& siteId() const;
|
||||
|
||||
//-
|
||||
inline label& siteId();
|
||||
|
||||
//-
|
||||
inline const word& name() const;
|
||||
|
||||
//-
|
||||
inline word& name();
|
||||
|
||||
//-
|
||||
inline const bool& pairPotentialSite() const;
|
||||
|
||||
//-
|
||||
inline bool& pairPotentialSite();
|
||||
|
||||
//-
|
||||
inline const bool& electrostaticSite() const;
|
||||
|
||||
//-
|
||||
inline bool& electrostaticSite();
|
||||
|
||||
|
||||
// Member Operators
|
||||
|
||||
inline bool operator==(const constPropSite&) const;
|
||||
inline bool operator!=(const constPropSite&) const;
|
||||
|
||||
|
||||
// IOstream Operators
|
||||
|
||||
friend Istream& operator>>(Istream&, constPropSite&);
|
||||
friend Ostream& operator<<(Ostream&, const constPropSite&);
|
||||
};
|
||||
|
||||
|
||||
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
|
||||
|
||||
} // End namespace Foam
|
||||
|
||||
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
|
||||
|
||||
#include "constPropSiteI.H"
|
||||
|
||||
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
|
||||
|
||||
#endif
|
||||
|
||||
// ************************************************************************* //
|
||||
@ -1,139 +0,0 @@
|
||||
/*---------------------------------------------------------------------------*\
|
||||
========= |
|
||||
\\ / F ield | OpenFOAM: The Open Source CFD Toolbox
|
||||
\\ / O peration |
|
||||
\\ / A nd | Copyright (C) 2011-2011 OpenCFD Ltd.
|
||||
\\/ 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/>.
|
||||
|
||||
\*---------------------------------------------------------------------------*/
|
||||
|
||||
// * * * * * * * * * * * * * * * Member Functions * * * * * * * * * * * * * //
|
||||
|
||||
inline const Foam::vector& Foam::constPropSite::siteReferencePosition() const
|
||||
{
|
||||
return siteReferencePosition_;
|
||||
}
|
||||
|
||||
|
||||
inline Foam::vector& Foam::constPropSite::siteReferencePosition()
|
||||
{
|
||||
return siteReferencePosition_;
|
||||
}
|
||||
|
||||
|
||||
inline const Foam::scalar& Foam::constPropSite::siteMass() const
|
||||
{
|
||||
return siteMass_;
|
||||
}
|
||||
|
||||
|
||||
inline Foam::scalar& Foam::constPropSite::siteMass()
|
||||
{
|
||||
return siteMass_;
|
||||
}
|
||||
|
||||
|
||||
inline const Foam::scalar& Foam::constPropSite::siteCharge() const
|
||||
{
|
||||
return siteCharge_;
|
||||
}
|
||||
|
||||
|
||||
inline Foam::scalar& Foam::constPropSite::siteCharge()
|
||||
{
|
||||
return siteCharge_;
|
||||
}
|
||||
|
||||
|
||||
inline const Foam::label& Foam::constPropSite::siteId() const
|
||||
{
|
||||
return siteId_;
|
||||
}
|
||||
|
||||
|
||||
inline Foam::label& Foam::constPropSite::siteId()
|
||||
{
|
||||
return siteId_;
|
||||
}
|
||||
|
||||
|
||||
inline const Foam::word& Foam::constPropSite::name() const
|
||||
{
|
||||
return name_;
|
||||
}
|
||||
|
||||
|
||||
inline Foam::word& Foam::constPropSite::name()
|
||||
{
|
||||
return name_;
|
||||
}
|
||||
|
||||
|
||||
inline const bool& Foam::constPropSite::pairPotentialSite() const
|
||||
{
|
||||
return pairPotentialSite_;
|
||||
}
|
||||
|
||||
|
||||
inline bool& Foam::constPropSite::pairPotentialSite()
|
||||
{
|
||||
return pairPotentialSite_;
|
||||
}
|
||||
|
||||
|
||||
inline const bool& Foam::constPropSite::electrostaticSite() const
|
||||
{
|
||||
return electrostaticSite_;
|
||||
}
|
||||
|
||||
|
||||
inline bool& Foam::constPropSite::electrostaticSite()
|
||||
{
|
||||
return electrostaticSite_;
|
||||
}
|
||||
|
||||
|
||||
// * * * * * * * * * * * * * * Member Operators * * * * * * * * * * * * * * //
|
||||
|
||||
bool Foam::constPropSite::operator==
|
||||
(
|
||||
const constPropSite& rhs
|
||||
) const
|
||||
{
|
||||
return
|
||||
siteReferencePosition_ == rhs.siteReferencePosition_
|
||||
&& siteMass_ == rhs.siteMass_
|
||||
&& siteCharge_ == rhs.siteCharge_
|
||||
&& siteId_ == rhs.siteId_
|
||||
&& name_ == rhs.name_
|
||||
&& pairPotentialSite_ == rhs.pairPotentialSite_
|
||||
&& electrostaticSite_ == rhs.electrostaticSite_;
|
||||
}
|
||||
|
||||
|
||||
bool Foam::constPropSite::operator!=
|
||||
(
|
||||
const constPropSite& rhs
|
||||
) const
|
||||
{
|
||||
return !(*this == rhs);
|
||||
}
|
||||
|
||||
|
||||
// ************************************************************************* //
|
||||
@ -1,199 +0,0 @@
|
||||
/*---------------------------------------------------------------------------*\
|
||||
========= |
|
||||
\\ / F ield | OpenFOAM: The Open Source CFD Toolbox
|
||||
\\ / O peration |
|
||||
\\ / A nd | Copyright (C) 2008-2011 OpenCFD Ltd.
|
||||
\\/ 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/>.
|
||||
|
||||
\*----------------------------------------------------------------------------*/
|
||||
|
||||
#include "monoatomic.H"
|
||||
#include "Random.H"
|
||||
#include "Time.H"
|
||||
|
||||
// * * * * * * * * * * * * * * Static Data Members * * * * * * * * * * * * * //
|
||||
|
||||
namespace Foam
|
||||
{
|
||||
defineTypeNameAndDebug(monoatomic, 0);
|
||||
defineTemplateTypeNameAndDebug(Cloud<monoatomic>, 0);
|
||||
}
|
||||
|
||||
// * * * * * * * * * * * * * * * Member Functions * * * * * * * * * * * * * //
|
||||
|
||||
bool Foam::monoatomic::move
|
||||
(
|
||||
monoatomic::trackingData& td,
|
||||
const scalar trackTime
|
||||
)
|
||||
{
|
||||
td.switchProcessor = false;
|
||||
td.keepParticle = true;
|
||||
|
||||
if (special_ != SPECIAL_FROZEN)
|
||||
{
|
||||
return td.keepParticle;
|
||||
}
|
||||
|
||||
const constantProperties& constProps(td.cloud().constProps(id_));
|
||||
|
||||
if (td.part() == trackingData::tpFirstVelocityHalfStep)
|
||||
{
|
||||
// First leapfrog velocity adjust part, required before tracking+force
|
||||
// part
|
||||
|
||||
v_ += 0.5*trackTime*a_;
|
||||
}
|
||||
else if (td.part() == trackingData::tpLinearTrack)
|
||||
{
|
||||
// Leapfrog tracking part
|
||||
|
||||
scalar tEnd = (1.0 - stepFraction())*trackTime;
|
||||
scalar dtMax = tEnd;
|
||||
|
||||
while (td.keepParticle && !td.switchProcessor && tEnd > ROOTVSMALL)
|
||||
{
|
||||
// set the lagrangian time-step
|
||||
scalar dt = min(dtMax, tEnd);
|
||||
|
||||
dt *= trackToFace(position() + dt*v_, td);
|
||||
|
||||
tEnd -= dt;
|
||||
stepFraction() = 1.0 - tEnd/trackTime;
|
||||
}
|
||||
|
||||
setSitePositions(constProps);
|
||||
}
|
||||
else if (td.part() == trackingData::tpSecondVelocityHalfStep)
|
||||
{
|
||||
// Second leapfrog velocity adjust part, required after tracking+force
|
||||
// part
|
||||
|
||||
a_ = siteForces_[0]/constProps.mass();
|
||||
|
||||
v_ += 0.5*trackTime*a_;
|
||||
}
|
||||
else if (td.part() != trackingData::tpRotationalTrack)
|
||||
{
|
||||
FatalErrorIn("monoatomic::move(trackingData&, const scalar)") << nl
|
||||
<< td.part() << " is an invalid part of the integration method."
|
||||
<< abort(FatalError);
|
||||
}
|
||||
|
||||
return td.keepParticle;
|
||||
}
|
||||
|
||||
|
||||
void Foam::monoatomic::transformProperties(const tensor& T)
|
||||
{
|
||||
particle::transformProperties(T);
|
||||
|
||||
v_ = transform(T, v_);
|
||||
|
||||
a_ = transform(T, a_);
|
||||
|
||||
rf_ = transform(T, rf_);
|
||||
|
||||
sitePositions_[0] = position_ + (T & (sitePositions_[0] - position_));
|
||||
|
||||
siteForces_[0] = T & siteForces_[0];
|
||||
}
|
||||
|
||||
|
||||
void Foam::monoatomic::transformProperties(const vector& separation)
|
||||
{
|
||||
particle::transformProperties(separation);
|
||||
|
||||
if (special_ == SPECIAL_TETHERED)
|
||||
{
|
||||
specialPosition_ += separation;
|
||||
}
|
||||
|
||||
sitePositions_[0] += separation;
|
||||
}
|
||||
|
||||
|
||||
void Foam::monoatomic::setSitePositions(const constantProperties& constProps)
|
||||
{
|
||||
sitePositions_[0] = position_;
|
||||
}
|
||||
|
||||
|
||||
void Foam::monoatomic::setSiteSizes(label size)
|
||||
{
|
||||
// Nothing required, size controlled internally
|
||||
}
|
||||
|
||||
|
||||
bool Foam::monoatomic::hitPatch
|
||||
(
|
||||
const polyPatch&,
|
||||
trackingData&,
|
||||
const label,
|
||||
const scalar,
|
||||
const tetIndices&
|
||||
)
|
||||
{
|
||||
return false;
|
||||
}
|
||||
|
||||
|
||||
void Foam::monoatomic::hitProcessorPatch
|
||||
(
|
||||
const processorPolyPatch&,
|
||||
trackingData& td
|
||||
)
|
||||
{
|
||||
td.switchProcessor = true;
|
||||
}
|
||||
|
||||
|
||||
void Foam::monoatomic::hitWallPatch
|
||||
(
|
||||
const wallPolyPatch& wpp,
|
||||
trackingData& td,
|
||||
const tetIndices& tetIs
|
||||
)
|
||||
{
|
||||
// Use of the normal from tetIs is not required as
|
||||
// hasWallImpactDistance is false.
|
||||
vector nw = normal();
|
||||
nw /= mag(nw);
|
||||
|
||||
scalar vn = v_ & nw;
|
||||
|
||||
// Specular reflection
|
||||
if (vn > 0)
|
||||
{
|
||||
v_ -= 2*vn*nw;
|
||||
}
|
||||
}
|
||||
|
||||
|
||||
void Foam::monoatomic::hitPatch
|
||||
(
|
||||
const polyPatch&,
|
||||
trackingData& td
|
||||
)
|
||||
{
|
||||
td.keepParticle = false;
|
||||
}
|
||||
|
||||
|
||||
// ************************************************************************* //
|
||||
@ -1,418 +0,0 @@
|
||||
/*---------------------------------------------------------------------------*\
|
||||
========= |
|
||||
\\ / F ield | OpenFOAM: The Open Source CFD Toolbox
|
||||
\\ / O peration |
|
||||
\\ / A nd | Copyright (C) 2008-2011 OpenCFD Ltd.
|
||||
\\/ 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/>.
|
||||
|
||||
Class
|
||||
Foam::monoatomic
|
||||
|
||||
Description
|
||||
Foam::monoatomic
|
||||
|
||||
SourceFiles
|
||||
monoatomicI.H
|
||||
monoatomic.C
|
||||
monoatomicIO.C
|
||||
|
||||
\*---------------------------------------------------------------------------*/
|
||||
|
||||
#ifndef monoatomic_H
|
||||
#define monoatomic_H
|
||||
|
||||
#include "particle.H"
|
||||
#include "IOstream.H"
|
||||
#include "autoPtr.H"
|
||||
#include "diagTensor.H"
|
||||
#include "constPropSite.H"
|
||||
#include "MoleculeCloud.H"
|
||||
|
||||
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
|
||||
|
||||
namespace Foam
|
||||
{
|
||||
|
||||
/*---------------------------------------------------------------------------*\
|
||||
Class monoatomic Declaration
|
||||
\*---------------------------------------------------------------------------*/
|
||||
|
||||
class monoatomic
|
||||
:
|
||||
public particle
|
||||
{
|
||||
|
||||
public:
|
||||
|
||||
// Values of special that are less than zero are for built-in functionality.
|
||||
// Values greater than zero are user specifiable/expandable (i.e. test
|
||||
// special_ >= SPECIAL_USER)
|
||||
|
||||
enum specialTypes
|
||||
{
|
||||
SPECIAL_TETHERED = -1,
|
||||
SPECIAL_FROZEN = -2,
|
||||
NOT_SPECIAL = 0,
|
||||
SPECIAL_USER = 1
|
||||
};
|
||||
|
||||
//- Class to hold monoatomic constant properties
|
||||
class constantProperties
|
||||
{
|
||||
// Private data
|
||||
|
||||
//- Sites of mass, charge or interaction
|
||||
FixedList<constPropSite, 1> sites_;
|
||||
|
||||
//- Which sites require electrostatic interactions
|
||||
FixedList<label, 1> electrostaticSites_;
|
||||
|
||||
//- Which sites require pair interactions
|
||||
FixedList<label, 1> pairPotSites_;
|
||||
|
||||
//-
|
||||
scalar mass_;
|
||||
|
||||
|
||||
public:
|
||||
|
||||
//-
|
||||
inline constantProperties();
|
||||
|
||||
//- Construct from dictionary
|
||||
inline constantProperties
|
||||
(
|
||||
const dictionary& dict,
|
||||
const List<label>& siteIds
|
||||
);
|
||||
|
||||
// Member functions
|
||||
|
||||
//-
|
||||
inline const FixedList<constPropSite, 1>& sites() const;
|
||||
|
||||
//-
|
||||
inline const FixedList<label, 1>& pairPotSites() const;
|
||||
|
||||
//-
|
||||
inline const FixedList<label, 1>& electrostaticSites() const;
|
||||
|
||||
//-
|
||||
inline label degreesOfFreedom() const;
|
||||
|
||||
//-
|
||||
inline scalar mass() const;
|
||||
|
||||
//-
|
||||
inline label nSites() const;
|
||||
};
|
||||
|
||||
|
||||
//- Class used to pass tracking data to the trackToFace function
|
||||
class trackingData
|
||||
:
|
||||
public particle::TrackingData<MoleculeCloud<monoatomic> >
|
||||
{
|
||||
public:
|
||||
|
||||
enum trackPart
|
||||
{
|
||||
tpFirstVelocityHalfStep,
|
||||
tpLinearTrack,
|
||||
tpRotationalTrack,
|
||||
tpSecondVelocityHalfStep,
|
||||
tpAccess
|
||||
};
|
||||
|
||||
private:
|
||||
|
||||
// label specifying which part of the integration algorithm is taking
|
||||
label part_;
|
||||
|
||||
|
||||
public:
|
||||
|
||||
// Constructors
|
||||
|
||||
trackingData(MoleculeCloud<monoatomic>& cloud, trackPart part)
|
||||
:
|
||||
particle::TrackingData<MoleculeCloud<monoatomic> >(cloud),
|
||||
part_(part)
|
||||
{}
|
||||
|
||||
// Member functions
|
||||
|
||||
inline label part() const
|
||||
{
|
||||
return part_;
|
||||
}
|
||||
};
|
||||
|
||||
|
||||
private:
|
||||
|
||||
// Private data
|
||||
|
||||
//- Linear velocity of monoatomic
|
||||
vector v_;
|
||||
|
||||
//- Total linear acceleration of monoatomic
|
||||
vector a_;
|
||||
|
||||
//-
|
||||
vector specialPosition_;
|
||||
|
||||
//-
|
||||
scalar potentialEnergy_;
|
||||
|
||||
// - r_ij f_ij, stress dyad
|
||||
tensor rf_;
|
||||
|
||||
// // - r_ij outer product f_ij: virial contribution
|
||||
// tensor rDotf_;
|
||||
|
||||
//-
|
||||
label special_;
|
||||
|
||||
//-
|
||||
label id_;
|
||||
|
||||
//-
|
||||
FixedList<vector, 1> siteForces_;
|
||||
|
||||
//-
|
||||
FixedList<vector, 1> sitePositions_;
|
||||
|
||||
|
||||
public:
|
||||
|
||||
//- Runtime type information
|
||||
TypeName("monoatomic");
|
||||
|
||||
friend class Cloud<monoatomic>;
|
||||
|
||||
// Constructors
|
||||
|
||||
//- Construct with macroscopic description
|
||||
inline monoatomic
|
||||
(
|
||||
const polyMesh& mesh,
|
||||
const vector& position,
|
||||
const label cellI,
|
||||
const label tetFaceI,
|
||||
const label tetPtI,
|
||||
const scalar temperature,
|
||||
const vector& bulkVelocity,
|
||||
const vector& specialPosition,
|
||||
const constantProperties& constProps,
|
||||
trackingData& td,
|
||||
const label special,
|
||||
const label id
|
||||
);
|
||||
|
||||
//- Construct from all components
|
||||
inline monoatomic
|
||||
(
|
||||
const polyMesh& mesh,
|
||||
const vector& position,
|
||||
const label cellI,
|
||||
const label tetFaceI,
|
||||
const label tetPtI,
|
||||
const vector& v,
|
||||
const vector& a,
|
||||
const vector& specialPosition,
|
||||
const constantProperties& constProps,
|
||||
const label special,
|
||||
const label id
|
||||
);
|
||||
|
||||
//- Construct from Istream
|
||||
monoatomic
|
||||
(
|
||||
const polyMesh& mesh,
|
||||
Istream& is,
|
||||
bool readFields = true
|
||||
);
|
||||
|
||||
//- Construct and return a clone
|
||||
autoPtr<particle> clone() const
|
||||
{
|
||||
return autoPtr<particle>(new monoatomic(*this));
|
||||
}
|
||||
|
||||
//- Factory class to read-construct particles used for
|
||||
// parallel transfer
|
||||
class iNew
|
||||
{
|
||||
const polyMesh& mesh_;
|
||||
|
||||
public:
|
||||
|
||||
iNew(const polyMesh& mesh)
|
||||
:
|
||||
mesh_(mesh)
|
||||
{}
|
||||
|
||||
autoPtr<monoatomic> operator()(Istream& is) const
|
||||
{
|
||||
return autoPtr<monoatomic>(new monoatomic(mesh_, is, true));
|
||||
}
|
||||
};
|
||||
|
||||
|
||||
// Member Functions
|
||||
|
||||
// Tracking
|
||||
|
||||
//-
|
||||
bool move(trackingData&, const scalar trackTime);
|
||||
|
||||
//-
|
||||
virtual void transformProperties(const tensor& T);
|
||||
|
||||
//-
|
||||
virtual void transformProperties(const vector& separation);
|
||||
|
||||
//-
|
||||
void setSitePositions(const constantProperties& constProps);
|
||||
|
||||
//-
|
||||
void setSiteSizes(label size);
|
||||
|
||||
|
||||
// Access
|
||||
|
||||
//-
|
||||
inline const vector& v() const;
|
||||
|
||||
//-
|
||||
inline vector& v();
|
||||
|
||||
//-
|
||||
inline const vector& a() const;
|
||||
|
||||
//-
|
||||
inline vector& a();
|
||||
|
||||
//-
|
||||
inline const FixedList<vector, 1>& siteForces() const;
|
||||
|
||||
//-
|
||||
inline FixedList<vector, 1>& siteForces();
|
||||
|
||||
//-
|
||||
inline const FixedList<vector, 1>& sitePositions() const;
|
||||
|
||||
//-
|
||||
inline FixedList<vector, 1>& sitePositions();
|
||||
|
||||
//-
|
||||
inline const vector& specialPosition() const;
|
||||
|
||||
//-
|
||||
inline vector& specialPosition();
|
||||
|
||||
//-
|
||||
inline scalar potentialEnergy() const;
|
||||
|
||||
//-
|
||||
inline scalar& potentialEnergy();
|
||||
|
||||
//-
|
||||
inline const tensor& rf() const;
|
||||
|
||||
//-
|
||||
inline tensor& rf();
|
||||
|
||||
//-
|
||||
inline label special() const;
|
||||
|
||||
//-
|
||||
inline bool tethered() const;
|
||||
|
||||
//-
|
||||
inline label id() const;
|
||||
|
||||
|
||||
// Member Operators
|
||||
|
||||
//- Overridable function to handle the particle hitting a patch
|
||||
// Executed before other patch-hitting functions
|
||||
bool hitPatch
|
||||
(
|
||||
const polyPatch&,
|
||||
trackingData& td,
|
||||
const label patchI,
|
||||
const scalar trackFraction,
|
||||
const tetIndices& tetIs
|
||||
);
|
||||
|
||||
//- Overridable function to handle the particle hitting a processorPatch
|
||||
void hitProcessorPatch
|
||||
(
|
||||
const processorPolyPatch&,
|
||||
trackingData& td
|
||||
);
|
||||
|
||||
//- Overridable function to handle the particle hitting a wallPatch
|
||||
void hitWallPatch
|
||||
(
|
||||
const wallPolyPatch&,
|
||||
trackingData& td,
|
||||
const tetIndices&
|
||||
);
|
||||
|
||||
//- Overridable function to handle the particle hitting a polyPatch
|
||||
void hitPatch
|
||||
(
|
||||
const polyPatch&,
|
||||
trackingData& td
|
||||
);
|
||||
|
||||
|
||||
// I-O
|
||||
|
||||
//- Read
|
||||
static void readFields(Cloud<monoatomic>& mC);
|
||||
|
||||
//- Write
|
||||
static void writeFields(const Cloud<monoatomic>& mC);
|
||||
|
||||
//- Show info
|
||||
static void info(trackingData& td);
|
||||
|
||||
|
||||
// IOstream Operators
|
||||
|
||||
friend Ostream& operator<<(Ostream&, const monoatomic&);
|
||||
};
|
||||
|
||||
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
|
||||
|
||||
} // End namespace Foam
|
||||
|
||||
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
|
||||
|
||||
#include "monoatomicI.H"
|
||||
|
||||
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
|
||||
|
||||
#endif
|
||||
|
||||
// ************************************************************************* //
|
||||
@ -1,328 +0,0 @@
|
||||
/*---------------------------------------------------------------------------*\
|
||||
========= |
|
||||
\\ / F ield | OpenFOAM: The Open Source CFD Toolbox
|
||||
\\ / O peration |
|
||||
\\ / A nd | Copyright (C) 2008-2011 OpenCFD Ltd.
|
||||
\\/ 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/>.
|
||||
|
||||
\*---------------------------------------------------------------------------*/
|
||||
|
||||
// * * * * * * * * * * * * * * * * Constructors * * * * * * * * * * * * * * //
|
||||
|
||||
inline Foam::monoatomic::constantProperties::constantProperties()
|
||||
:
|
||||
sites_(),
|
||||
electrostaticSites_(-1),
|
||||
pairPotSites_(-1),
|
||||
mass_(0)
|
||||
{}
|
||||
|
||||
|
||||
inline Foam::monoatomic::constantProperties::constantProperties
|
||||
(
|
||||
const dictionary& dict,
|
||||
const List<label>& siteIds
|
||||
)
|
||||
:
|
||||
sites_(),
|
||||
electrostaticSites_(-1),
|
||||
pairPotSites_(-1),
|
||||
mass_(0)
|
||||
{
|
||||
if (siteIds.size() != 1)
|
||||
{
|
||||
FatalErrorIn
|
||||
(
|
||||
"Foam::monoatomic::constantProperties::constantProperties"
|
||||
"("
|
||||
"const dictionary& dict, "
|
||||
"const List<label>& siteIds"
|
||||
")"
|
||||
)
|
||||
<< "monoatomic, single site only, given: " << dict
|
||||
<< nl << abort(FatalError);
|
||||
}
|
||||
|
||||
FixedList<word, 1> siteIdNames = dict.lookup("siteIds");
|
||||
|
||||
FixedList<vector, 1> siteReferencePositions
|
||||
(
|
||||
dict.lookup("siteReferencePositions")
|
||||
);
|
||||
|
||||
FixedList<scalar, 1> siteMasses(dict.lookup("siteMasses"));
|
||||
|
||||
FixedList<scalar, 1> siteCharges(dict.lookup("siteCharges"));
|
||||
|
||||
FixedList<word, 1> pairPotentialIds(dict.lookup("pairPotentialSiteIds"));
|
||||
|
||||
constPropSite site = sites_[0];
|
||||
|
||||
site = constPropSite
|
||||
(
|
||||
siteReferencePositions[0],
|
||||
siteMasses[0],
|
||||
siteCharges[0],
|
||||
siteIds[0],
|
||||
siteIdNames[0],
|
||||
(findIndex(pairPotentialIds, siteIdNames[0]) != -1), // pair
|
||||
(mag(siteCharges[0]) > VSMALL) // charge
|
||||
);
|
||||
|
||||
mass_ = site.siteMass();
|
||||
|
||||
if (site.pairPotentialSite())
|
||||
{
|
||||
pairPotSites_[0] = 0;
|
||||
}
|
||||
|
||||
if (site.electrostaticSite())
|
||||
{
|
||||
electrostaticSites_[0] = 0;
|
||||
}
|
||||
|
||||
if (!site.pairPotentialSite() && !site.electrostaticSite())
|
||||
{
|
||||
WarningIn
|
||||
(
|
||||
"Foam::monoatomic::constantProperties::constantProperties"
|
||||
"("
|
||||
"const dictionary& dict"
|
||||
")"
|
||||
)
|
||||
<< siteIdNames[0] << " is a non-interacting site." << endl;
|
||||
}
|
||||
|
||||
// Single site monoatomic - no rotational motion.
|
||||
site.siteReferencePosition() = vector::zero;
|
||||
}
|
||||
|
||||
|
||||
inline Foam::monoatomic::monoatomic
|
||||
(
|
||||
const polyMesh& mesh,
|
||||
const vector& position,
|
||||
const label cellI,
|
||||
const label tetFaceI,
|
||||
const label tetPtI,
|
||||
const scalar temperature,
|
||||
const vector& bulkVelocity,
|
||||
const vector& specialPosition,
|
||||
const constantProperties& cP,
|
||||
monoatomic::trackingData& td,
|
||||
const label special,
|
||||
const label id
|
||||
)
|
||||
:
|
||||
particle(mesh, position, cellI, tetFaceI, tetPtI),
|
||||
v_(bulkVelocity),
|
||||
a_(vector::zero),
|
||||
specialPosition_(specialPosition),
|
||||
potentialEnergy_(0.0),
|
||||
rf_(tensor::zero),
|
||||
special_(special),
|
||||
id_(id),
|
||||
siteForces_(vector::zero),
|
||||
sitePositions_()
|
||||
{
|
||||
setSitePositions(cP);
|
||||
|
||||
v_ += td.cloud().equipartitionLinearVelocity(temperature, cP.mass());
|
||||
}
|
||||
|
||||
|
||||
inline Foam::monoatomic::monoatomic
|
||||
(
|
||||
const polyMesh& mesh,
|
||||
const vector& position,
|
||||
const label cellI,
|
||||
const label tetFaceI,
|
||||
const label tetPtI,
|
||||
const vector& v,
|
||||
const vector& a,
|
||||
const vector& specialPosition,
|
||||
const constantProperties& cP,
|
||||
const label special,
|
||||
const label id
|
||||
|
||||
)
|
||||
:
|
||||
particle(mesh, position, cellI, tetFaceI, tetPtI),
|
||||
v_(v),
|
||||
a_(a),
|
||||
specialPosition_(specialPosition),
|
||||
potentialEnergy_(0.0),
|
||||
rf_(tensor::zero),
|
||||
special_(special),
|
||||
id_(id),
|
||||
siteForces_(vector::zero),
|
||||
sitePositions_()
|
||||
{
|
||||
setSitePositions(cP);
|
||||
}
|
||||
|
||||
// * * * * * * * constantProperties Member Functions * * * * * * * * * * * * //
|
||||
|
||||
inline const Foam::FixedList<Foam::constPropSite, 1>&
|
||||
Foam::monoatomic::constantProperties::sites() const
|
||||
{
|
||||
return sites_;
|
||||
}
|
||||
|
||||
|
||||
inline const Foam::FixedList<Foam::label, 1>&
|
||||
Foam::monoatomic::constantProperties::pairPotSites() const
|
||||
{
|
||||
return pairPotSites_;
|
||||
}
|
||||
|
||||
|
||||
inline const Foam::FixedList<Foam::label, 1>&
|
||||
Foam::monoatomic::constantProperties::electrostaticSites() const
|
||||
{
|
||||
return electrostaticSites_;
|
||||
}
|
||||
|
||||
|
||||
inline Foam::label
|
||||
Foam::monoatomic::constantProperties::degreesOfFreedom() const
|
||||
{
|
||||
return 3;
|
||||
}
|
||||
|
||||
|
||||
inline Foam::scalar Foam::monoatomic::constantProperties::mass() const
|
||||
{
|
||||
return mass_;
|
||||
}
|
||||
|
||||
|
||||
inline Foam::label Foam::monoatomic::constantProperties::nSites() const
|
||||
{
|
||||
return 1;
|
||||
}
|
||||
|
||||
|
||||
// * * * * * * * * * * * * * * Member Functions * * * * * * * * * * * * * * //
|
||||
|
||||
inline const Foam::vector& Foam::monoatomic::v() const
|
||||
{
|
||||
return v_;
|
||||
}
|
||||
|
||||
|
||||
inline Foam::vector& Foam::monoatomic::v()
|
||||
{
|
||||
return v_;
|
||||
}
|
||||
|
||||
|
||||
inline const Foam::vector& Foam::monoatomic::a() const
|
||||
{
|
||||
return a_;
|
||||
}
|
||||
|
||||
|
||||
inline Foam::vector& Foam::monoatomic::a()
|
||||
{
|
||||
return a_;
|
||||
}
|
||||
|
||||
|
||||
inline const Foam::FixedList<Foam::vector, 1>&
|
||||
Foam::monoatomic::siteForces() const
|
||||
{
|
||||
return siteForces_;
|
||||
}
|
||||
|
||||
|
||||
inline Foam::FixedList<Foam::vector, 1>& Foam::monoatomic::siteForces()
|
||||
{
|
||||
return siteForces_;
|
||||
}
|
||||
|
||||
|
||||
inline const Foam::FixedList<Foam::vector, 1>&
|
||||
Foam::monoatomic::sitePositions() const
|
||||
{
|
||||
return sitePositions_;
|
||||
}
|
||||
|
||||
|
||||
inline Foam::FixedList<Foam::vector, 1>& Foam::monoatomic::sitePositions()
|
||||
{
|
||||
return sitePositions_;
|
||||
}
|
||||
|
||||
|
||||
inline const Foam::vector& Foam::monoatomic::specialPosition() const
|
||||
{
|
||||
return specialPosition_;
|
||||
}
|
||||
|
||||
|
||||
inline Foam::vector& Foam::monoatomic::specialPosition()
|
||||
{
|
||||
return specialPosition_;
|
||||
}
|
||||
|
||||
|
||||
inline Foam::scalar Foam::monoatomic::potentialEnergy() const
|
||||
{
|
||||
return potentialEnergy_;
|
||||
}
|
||||
|
||||
|
||||
inline Foam::scalar& Foam::monoatomic::potentialEnergy()
|
||||
{
|
||||
return potentialEnergy_;
|
||||
}
|
||||
|
||||
|
||||
inline const Foam::tensor& Foam::monoatomic::rf() const
|
||||
{
|
||||
return rf_;
|
||||
}
|
||||
|
||||
|
||||
inline Foam::tensor& Foam::monoatomic::rf()
|
||||
{
|
||||
return rf_;
|
||||
}
|
||||
|
||||
|
||||
inline Foam::label Foam::monoatomic::special() const
|
||||
{
|
||||
return special_;
|
||||
}
|
||||
|
||||
|
||||
inline bool Foam::monoatomic::tethered() const
|
||||
{
|
||||
return special_ == SPECIAL_TETHERED;
|
||||
}
|
||||
|
||||
|
||||
inline Foam::label Foam::monoatomic::id() const
|
||||
{
|
||||
return id_;
|
||||
}
|
||||
|
||||
|
||||
// ************************************************************************* //
|
||||
@ -1,305 +0,0 @@
|
||||
/*---------------------------------------------------------------------------*\
|
||||
========= |
|
||||
\\ / F ield | OpenFOAM: The Open Source CFD Toolbox
|
||||
\\ / O peration |
|
||||
\\ / A nd | Copyright (C) 2008-2011 OpenCFD Ltd.
|
||||
\\/ 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/>.
|
||||
|
||||
\*---------------------------------------------------------------------------*/
|
||||
|
||||
#include "monoatomic.H"
|
||||
#include "IOstreams.H"
|
||||
#include "Cloud.H"
|
||||
|
||||
// * * * * * * * * * * * * * * * * Constructors * * * * * * * * * * * * * * //
|
||||
|
||||
Foam::monoatomic::monoatomic
|
||||
(
|
||||
const polyMesh& mesh,
|
||||
Istream& is,
|
||||
bool readFields
|
||||
)
|
||||
:
|
||||
particle(mesh, is, readFields),
|
||||
v_(vector::zero),
|
||||
a_(vector::zero),
|
||||
specialPosition_(vector::zero),
|
||||
potentialEnergy_(0.0),
|
||||
rf_(tensor::zero),
|
||||
special_(0),
|
||||
id_(0),
|
||||
siteForces_(),
|
||||
sitePositions_()
|
||||
{
|
||||
if (readFields)
|
||||
{
|
||||
if (is.format() == IOstream::ASCII)
|
||||
{
|
||||
is >> v_;
|
||||
is >> a_;
|
||||
is >> siteForces_;
|
||||
potentialEnergy_ = readScalar(is);
|
||||
is >> rf_;
|
||||
special_ = readLabel(is);
|
||||
id_ = readLabel(is);
|
||||
is >> sitePositions_;
|
||||
is >> specialPosition_;
|
||||
}
|
||||
else
|
||||
{
|
||||
is.read
|
||||
(
|
||||
reinterpret_cast<char*>(&v_),
|
||||
sizeof(v_)
|
||||
+ sizeof(a_)
|
||||
+ sizeof(specialPosition_)
|
||||
+ sizeof(potentialEnergy_)
|
||||
+ sizeof(rf_)
|
||||
+ sizeof(special_)
|
||||
+ sizeof(id_)
|
||||
);
|
||||
|
||||
is >> siteForces_ >> sitePositions_;
|
||||
}
|
||||
}
|
||||
|
||||
// Check state of Istream
|
||||
is.check
|
||||
(
|
||||
"Foam::monoatomic::monoatomic"
|
||||
"("
|
||||
"const polyMesh& mesh,"
|
||||
"Istream& is,"
|
||||
"bool readFields"
|
||||
")"
|
||||
);
|
||||
}
|
||||
|
||||
|
||||
void Foam::monoatomic::readFields(Cloud<monoatomic>& mC)
|
||||
{
|
||||
if (!mC.size())
|
||||
{
|
||||
return;
|
||||
}
|
||||
|
||||
particle::readFields(mC);
|
||||
|
||||
IOField<vector> v(mC.fieldIOobject("v", IOobject::MUST_READ));
|
||||
mC.checkFieldIOobject(mC, v);
|
||||
|
||||
IOField<vector> a(mC.fieldIOobject("a", IOobject::MUST_READ));
|
||||
mC.checkFieldIOobject(mC, a);
|
||||
|
||||
IOField<vector> specialPosition
|
||||
(
|
||||
mC.fieldIOobject("specialPosition", IOobject::MUST_READ)
|
||||
);
|
||||
mC.checkFieldIOobject(mC, specialPosition);
|
||||
|
||||
IOField<label> special(mC.fieldIOobject("special", IOobject::MUST_READ));
|
||||
mC.checkFieldIOobject(mC, special);
|
||||
|
||||
IOField<label> id(mC.fieldIOobject("id", IOobject::MUST_READ));
|
||||
mC.checkFieldIOobject(mC, id);
|
||||
|
||||
label i = 0;
|
||||
|
||||
forAllIter(typename Cloud<monoatomic>, mC, iter)
|
||||
{
|
||||
monoatomic& mol = iter();
|
||||
|
||||
mol.v_ = v[i];
|
||||
mol.a_ = a[i];
|
||||
mol.specialPosition_ = specialPosition[i];
|
||||
mol.special_ = special[i];
|
||||
mol.id_ = id[i];
|
||||
i++;
|
||||
}
|
||||
}
|
||||
|
||||
|
||||
void Foam::monoatomic::writeFields(const Cloud<monoatomic>& mC)
|
||||
{
|
||||
particle::writeFields(mC);
|
||||
|
||||
label np = mC.size();
|
||||
|
||||
IOField<vector> v(mC.fieldIOobject("v", IOobject::NO_READ), np);
|
||||
IOField<vector> a(mC.fieldIOobject("a", IOobject::NO_READ), np);
|
||||
IOField<vector> specialPosition
|
||||
(
|
||||
mC.fieldIOobject("specialPosition", IOobject::NO_READ),
|
||||
np
|
||||
);
|
||||
IOField<label> special(mC.fieldIOobject("special", IOobject::NO_READ), np);
|
||||
IOField<label> id(mC.fieldIOobject("id", IOobject::NO_READ), np);
|
||||
|
||||
label i = 0;
|
||||
forAllConstIter(typename Cloud<monoatomic>, mC, iter)
|
||||
{
|
||||
const monoatomic& mol = iter();
|
||||
|
||||
v[i] = mol.v_;
|
||||
a[i] = mol.a_;
|
||||
specialPosition[i] = mol.specialPosition_;
|
||||
special[i] = mol.special_;
|
||||
id[i] = mol.id_;
|
||||
i++;
|
||||
}
|
||||
|
||||
v.write();
|
||||
a.write();
|
||||
specialPosition.write();
|
||||
special.write();
|
||||
id.write();
|
||||
}
|
||||
|
||||
|
||||
void Foam::monoatomic::info(monoatomic::trackingData& td)
|
||||
{
|
||||
vector totalLinearMomentum(vector::zero);
|
||||
scalar maxVelocityMag = 0.0;
|
||||
scalar totalMass = 0.0;
|
||||
scalar totalLinearKE = 0.0;
|
||||
scalar totalPE = 0.0;
|
||||
scalar totalrDotf = 0.0;
|
||||
label nMols = td.cloud().size();
|
||||
|
||||
forAllConstIter(typename Cloud<monoatomic>, td.cloud(), mol)
|
||||
{
|
||||
const label molId = mol().id();
|
||||
scalar molMass(td.cloud().constProps(molId).mass());
|
||||
totalMass += molMass;
|
||||
}
|
||||
|
||||
forAllConstIter(typename Cloud<monoatomic>, td.cloud(), mol)
|
||||
{
|
||||
const label molId = mol().id();
|
||||
const monoatomic::constantProperties cP
|
||||
(
|
||||
td.cloud().constProps(molId)
|
||||
);
|
||||
scalar molMass(cP.mass());
|
||||
const vector& molV(mol().v());
|
||||
totalLinearMomentum += molV * molMass;
|
||||
if (mag(molV) > maxVelocityMag)
|
||||
{
|
||||
maxVelocityMag = mag(molV);
|
||||
}
|
||||
totalLinearKE += 0.5*molMass*magSqr(molV);
|
||||
totalPE += mol().potentialEnergy();
|
||||
totalrDotf += tr(mol().rf());
|
||||
}
|
||||
|
||||
scalar meshVolume = sum(td.cloud().mesh().cellVolumes());
|
||||
|
||||
if (Pstream::parRun())
|
||||
{
|
||||
reduce(totalLinearMomentum, sumOp<vector>());
|
||||
reduce(maxVelocityMag, maxOp<scalar>());
|
||||
reduce(totalMass, sumOp<scalar>());
|
||||
reduce(totalLinearKE, sumOp<scalar>());
|
||||
reduce(totalPE, sumOp<scalar>());
|
||||
reduce(totalrDotf, sumOp<scalar>());
|
||||
reduce(nMols, sumOp<label>());
|
||||
reduce(meshVolume, sumOp<scalar>());
|
||||
}
|
||||
|
||||
if (nMols)
|
||||
{
|
||||
Info<< nl << "Number of molecules in " << td.cloud().name() << " = "
|
||||
<< nMols << nl
|
||||
<< " Overall number density = "
|
||||
<< nMols/meshVolume << nl
|
||||
<< " Overall mass density = "
|
||||
<< totalMass/meshVolume << nl
|
||||
<< " Average linear momentum per molecule = "
|
||||
<< totalLinearMomentum/nMols << ' '
|
||||
<< mag(totalLinearMomentum)/nMols << nl
|
||||
<< " maximum |velocity| = "
|
||||
<< maxVelocityMag << nl
|
||||
<< " Average linear KE per molecule = "
|
||||
<< totalLinearKE/nMols << nl
|
||||
<< " Average angular KE per molecule = "
|
||||
<< totalPE/nMols << nl
|
||||
<< " Average TE per molecule = "
|
||||
<<
|
||||
(
|
||||
totalLinearKE
|
||||
+ totalPE
|
||||
)
|
||||
/nMols
|
||||
<< nl << endl;
|
||||
}
|
||||
else
|
||||
{
|
||||
Info<< nl << "No molecules in " << td.cloud().name() << endl;
|
||||
}
|
||||
}
|
||||
|
||||
|
||||
// * * * * * * * * * * * * * * * IOstream Operators * * * * * * * * * * * * //
|
||||
|
||||
Foam::Ostream& Foam::operator<<(Ostream& os, const monoatomic& mol)
|
||||
{
|
||||
if (os.format() == IOstream::ASCII)
|
||||
{
|
||||
os << token::SPACE << static_cast<const particle&>(mol)
|
||||
<< token::SPACE << mol.face()
|
||||
<< token::SPACE << mol.stepFraction()
|
||||
<< token::SPACE << mol.v_
|
||||
<< token::SPACE << mol.a_
|
||||
<< token::SPACE << mol.specialPosition_
|
||||
<< token::SPACE << mol.potentialEnergy_
|
||||
<< token::SPACE << mol.rf_
|
||||
<< token::SPACE << mol.special_
|
||||
<< token::SPACE << mol.id_
|
||||
<< token::SPACE << mol.siteForces_
|
||||
<< token::SPACE << mol.sitePositions_;
|
||||
}
|
||||
else
|
||||
{
|
||||
os << static_cast<const particle&>(mol);
|
||||
os.write
|
||||
(
|
||||
reinterpret_cast<const char*>(&mol.v_),
|
||||
sizeof(mol.v_)
|
||||
+ sizeof(mol.a_)
|
||||
+ sizeof(mol.specialPosition_)
|
||||
+ sizeof(mol.potentialEnergy_)
|
||||
+ sizeof(mol.rf_)
|
||||
+ sizeof(mol.special_)
|
||||
+ sizeof(mol.id_)
|
||||
);
|
||||
os << mol.siteForces_ << mol.sitePositions_;
|
||||
}
|
||||
|
||||
// Check state of Ostream
|
||||
os.check
|
||||
(
|
||||
"Foam::Ostream& Foam::operator<<"
|
||||
"(Foam::Ostream&, const Foam::monoatomic&)"
|
||||
);
|
||||
|
||||
return os;
|
||||
}
|
||||
|
||||
|
||||
// ************************************************************************* //
|
||||
@ -1,320 +0,0 @@
|
||||
/*---------------------------------------------------------------------------*\
|
||||
========= |
|
||||
\\ / F ield | OpenFOAM: The Open Source CFD Toolbox
|
||||
\\ / O peration |
|
||||
\\ / A nd | Copyright (C) 2008-2011 OpenCFD Ltd.
|
||||
\\/ 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/>.
|
||||
|
||||
\*----------------------------------------------------------------------------*/
|
||||
|
||||
#include "polyatomic.H"
|
||||
#include "Random.H"
|
||||
#include "Time.H"
|
||||
|
||||
// * * * * * * * * * * * * * * Static Data Members * * * * * * * * * * * * * //
|
||||
|
||||
namespace Foam
|
||||
{
|
||||
defineTypeNameAndDebug(polyatomic, 0);
|
||||
defineTemplateTypeNameAndDebug(Cloud<polyatomic>, 0);
|
||||
}
|
||||
|
||||
|
||||
// * * * * * * * * * * * * * Private Member Functions * * * * * * * * * * * //
|
||||
|
||||
Foam::tensor Foam::polyatomic::rotationTensorX(scalar phi) const
|
||||
{
|
||||
return tensor
|
||||
(
|
||||
1, 0, 0,
|
||||
0, Foam::cos(phi), -Foam::sin(phi),
|
||||
0, Foam::sin(phi), Foam::cos(phi)
|
||||
);
|
||||
}
|
||||
|
||||
|
||||
Foam::tensor Foam::polyatomic::rotationTensorY(scalar phi) const
|
||||
{
|
||||
return tensor
|
||||
(
|
||||
Foam::cos(phi), 0, Foam::sin(phi),
|
||||
0, 1, 0,
|
||||
-Foam::sin(phi), 0, Foam::cos(phi)
|
||||
);
|
||||
}
|
||||
|
||||
|
||||
Foam::tensor Foam::polyatomic::rotationTensorZ(scalar phi) const
|
||||
{
|
||||
return tensor
|
||||
(
|
||||
Foam::cos(phi), -Foam::sin(phi), 0,
|
||||
Foam::sin(phi), Foam::cos(phi), 0,
|
||||
0, 0, 1
|
||||
);
|
||||
}
|
||||
|
||||
|
||||
// * * * * * * * * * * * * * * * Member Functions * * * * * * * * * * * * * //
|
||||
|
||||
bool Foam::polyatomic::move
|
||||
(
|
||||
polyatomic::trackingData& td,
|
||||
const scalar trackTime
|
||||
)
|
||||
{
|
||||
td.switchProcessor = false;
|
||||
td.keepParticle = true;
|
||||
|
||||
if (special_ != SPECIAL_FROZEN)
|
||||
{
|
||||
return td.keepParticle;
|
||||
}
|
||||
|
||||
const constantProperties& constProps(td.cloud().constProps(id_));
|
||||
|
||||
if (td.part() == trackingData::tpFirstVelocityHalfStep)
|
||||
{
|
||||
// First leapfrog velocity adjust part, required before tracking+force
|
||||
// part
|
||||
|
||||
v_ += 0.5*trackTime*a_;
|
||||
|
||||
pi_ += 0.5*trackTime*tau_;
|
||||
}
|
||||
else if (td.part() == trackingData::tpLinearTrack)
|
||||
{
|
||||
// Leapfrog tracking part
|
||||
|
||||
scalar tEnd = (1.0 - stepFraction())*trackTime;
|
||||
scalar dtMax = tEnd;
|
||||
|
||||
while (td.keepParticle && !td.switchProcessor && tEnd > ROOTVSMALL)
|
||||
{
|
||||
// set the lagrangian time-step
|
||||
scalar dt = min(dtMax, tEnd);
|
||||
|
||||
dt *= trackToFace(position() + dt*v_, td);
|
||||
|
||||
tEnd -= dt;
|
||||
stepFraction() = 1.0 - tEnd/trackTime;
|
||||
}
|
||||
}
|
||||
else if (td.part() == trackingData::tpRotationalTrack)
|
||||
{
|
||||
// Leapfrog orientation adjustment, carried out before force calculation
|
||||
// but after tracking stage, i.e. rotation carried once linear motion
|
||||
// complete.
|
||||
|
||||
if (!constProps.pointMolecule())
|
||||
{
|
||||
const diagTensor& momentOfInertia(constProps.momentOfInertia());
|
||||
|
||||
tensor R;
|
||||
|
||||
if (!constProps.linearMolecule())
|
||||
{
|
||||
R = rotationTensorX(0.5*trackTime*pi_.x()/momentOfInertia.xx());
|
||||
pi_ = pi_ & R;
|
||||
Q_ = Q_ & R;
|
||||
}
|
||||
|
||||
R = rotationTensorY(0.5*trackTime*pi_.y()/momentOfInertia.yy());
|
||||
pi_ = pi_ & R;
|
||||
Q_ = Q_ & R;
|
||||
|
||||
R = rotationTensorZ(trackTime*pi_.z()/momentOfInertia.zz());
|
||||
pi_ = pi_ & R;
|
||||
Q_ = Q_ & R;
|
||||
|
||||
R = rotationTensorY(0.5*trackTime*pi_.y()/momentOfInertia.yy());
|
||||
pi_ = pi_ & R;
|
||||
Q_ = Q_ & R;
|
||||
|
||||
if (!constProps.linearMolecule())
|
||||
{
|
||||
R = rotationTensorX(0.5*trackTime*pi_.x()/momentOfInertia.xx());
|
||||
pi_ = pi_ & R;
|
||||
Q_ = Q_ & R;
|
||||
}
|
||||
}
|
||||
|
||||
setSitePositions(constProps);
|
||||
}
|
||||
else if (td.part() == trackingData::tpSecondVelocityHalfStep)
|
||||
{
|
||||
// Second leapfrog velocity adjust part, required after tracking+force
|
||||
// part
|
||||
|
||||
scalar m = constProps.mass();
|
||||
|
||||
a_ = vector::zero;
|
||||
|
||||
tau_ = vector::zero;
|
||||
|
||||
forAll(siteForces_, sI)
|
||||
{
|
||||
const vector& f = siteForces_[sI];
|
||||
|
||||
a_ += f/m;
|
||||
|
||||
tau_ +=
|
||||
constProps.sites()[sI].siteReferencePosition()
|
||||
^ (Q_.T() & f);
|
||||
}
|
||||
|
||||
v_ += 0.5*trackTime*a_;
|
||||
|
||||
pi_ += 0.5*trackTime*tau_;
|
||||
|
||||
if (constProps.pointMolecule())
|
||||
{
|
||||
tau_ = vector::zero;
|
||||
|
||||
pi_ = vector::zero;
|
||||
}
|
||||
|
||||
if (constProps.linearMolecule())
|
||||
{
|
||||
tau_.x() = 0.0;
|
||||
|
||||
pi_.x() = 0.0;
|
||||
}
|
||||
}
|
||||
else
|
||||
{
|
||||
FatalErrorIn("polyatomic::move(trackingData&, const scalar)") << nl
|
||||
<< td.part() << " is an invalid part of the integration method."
|
||||
<< abort(FatalError);
|
||||
}
|
||||
|
||||
return td.keepParticle;
|
||||
}
|
||||
|
||||
|
||||
void Foam::polyatomic::transformProperties(const tensor& T)
|
||||
{
|
||||
particle::transformProperties(T);
|
||||
|
||||
Q_ = T & Q_;
|
||||
|
||||
v_ = transform(T, v_);
|
||||
|
||||
a_ = transform(T, a_);
|
||||
|
||||
pi_ = Q_.T() & transform(T, Q_ & pi_);
|
||||
|
||||
tau_ = Q_.T() & transform(T, Q_ & tau_);
|
||||
|
||||
rf_ = transform(T, rf_);
|
||||
|
||||
sitePositions_ = position_ + (T & (sitePositions_ - position_));
|
||||
|
||||
siteForces_ = T & siteForces_;
|
||||
}
|
||||
|
||||
|
||||
void Foam::polyatomic::transformProperties(const vector& separation)
|
||||
{
|
||||
particle::transformProperties(separation);
|
||||
|
||||
if (special_ == SPECIAL_TETHERED)
|
||||
{
|
||||
specialPosition_ += separation;
|
||||
}
|
||||
|
||||
sitePositions_ = sitePositions_ + separation;
|
||||
}
|
||||
|
||||
|
||||
void Foam::polyatomic::setSitePositions(const constantProperties& constProps)
|
||||
{
|
||||
forAll(constProps.sites(), sI)
|
||||
{
|
||||
sitePositions_[sI] =
|
||||
position_
|
||||
+ (Q_ & constProps.sites()[sI].siteReferencePosition());
|
||||
}
|
||||
}
|
||||
|
||||
|
||||
void Foam::polyatomic::setSiteSizes(label size)
|
||||
{
|
||||
sitePositions_.setSize(size);
|
||||
|
||||
siteForces_.setSize(size);
|
||||
}
|
||||
|
||||
|
||||
bool Foam::polyatomic::hitPatch
|
||||
(
|
||||
const polyPatch&,
|
||||
trackingData&,
|
||||
const label,
|
||||
const scalar,
|
||||
const tetIndices&
|
||||
)
|
||||
{
|
||||
return false;
|
||||
}
|
||||
|
||||
|
||||
void Foam::polyatomic::hitProcessorPatch
|
||||
(
|
||||
const processorPolyPatch&,
|
||||
trackingData& td
|
||||
)
|
||||
{
|
||||
td.switchProcessor = true;
|
||||
}
|
||||
|
||||
|
||||
void Foam::polyatomic::hitWallPatch
|
||||
(
|
||||
const wallPolyPatch& wpp,
|
||||
trackingData& td,
|
||||
const tetIndices& tetIs
|
||||
)
|
||||
{
|
||||
// Use of the normal from tetIs is not required as
|
||||
// hasWallImpactDistance is false.
|
||||
vector nw = normal();
|
||||
nw /= mag(nw);
|
||||
|
||||
scalar vn = v_ & nw;
|
||||
|
||||
// Specular reflection
|
||||
if (vn > 0)
|
||||
{
|
||||
v_ -= 2*vn*nw;
|
||||
}
|
||||
}
|
||||
|
||||
|
||||
void Foam::polyatomic::hitPatch
|
||||
(
|
||||
const polyPatch&,
|
||||
trackingData& td
|
||||
)
|
||||
{
|
||||
td.keepParticle = false;
|
||||
}
|
||||
|
||||
|
||||
// ************************************************************************* //
|
||||
@ -1,483 +0,0 @@
|
||||
/*---------------------------------------------------------------------------*\
|
||||
========= |
|
||||
\\ / F ield | OpenFOAM: The Open Source CFD Toolbox
|
||||
\\ / O peration |
|
||||
\\ / A nd | Copyright (C) 2008-2011 OpenCFD Ltd.
|
||||
\\/ 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/>.
|
||||
|
||||
Class
|
||||
Foam::polyatomic
|
||||
|
||||
Description
|
||||
Foam::polyatomic
|
||||
|
||||
SourceFiles
|
||||
polyatomicI.H
|
||||
polyatomic.C
|
||||
polyatomicIO.C
|
||||
|
||||
\*---------------------------------------------------------------------------*/
|
||||
|
||||
#ifndef polyatomic_H
|
||||
#define polyatomic_H
|
||||
|
||||
#include "particle.H"
|
||||
#include "IOstream.H"
|
||||
#include "autoPtr.H"
|
||||
#include "diagTensor.H"
|
||||
#include "constPropSite.H"
|
||||
#include "MoleculeCloud.H"
|
||||
|
||||
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
|
||||
|
||||
namespace Foam
|
||||
{
|
||||
|
||||
/*---------------------------------------------------------------------------*\
|
||||
Class polyatomic Declaration
|
||||
\*---------------------------------------------------------------------------*/
|
||||
|
||||
class polyatomic
|
||||
:
|
||||
public particle
|
||||
{
|
||||
|
||||
public:
|
||||
|
||||
// Values of special that are less than zero are for built-in functionality.
|
||||
// Values greater than zero are user specifiable/expandable (i.e. test
|
||||
// special_ >= SPECIAL_USER)
|
||||
|
||||
enum specialTypes
|
||||
{
|
||||
SPECIAL_TETHERED = -1,
|
||||
SPECIAL_FROZEN = -2,
|
||||
NOT_SPECIAL = 0,
|
||||
SPECIAL_USER = 1
|
||||
};
|
||||
|
||||
//- Class to hold polyatomic constant properties
|
||||
class constantProperties
|
||||
{
|
||||
// Private data
|
||||
|
||||
//- Sites of mass, charge or interaction
|
||||
List<constPropSite> sites_;
|
||||
|
||||
//- Which sites require electrostatic interactions
|
||||
List<label> electrostaticSites_;
|
||||
|
||||
//- Which sites require pair interactions
|
||||
List<label> pairPotSites_;
|
||||
|
||||
//- Moment of intertia (in principal axis configiration)
|
||||
diagTensor momentOfInertia_;
|
||||
|
||||
//-
|
||||
scalar mass_;
|
||||
|
||||
|
||||
// Private Member Functions
|
||||
|
||||
//-
|
||||
bool linearMoleculeTest() const;
|
||||
|
||||
|
||||
public:
|
||||
|
||||
//-
|
||||
inline constantProperties();
|
||||
|
||||
//- Construct from dictionary
|
||||
inline constantProperties
|
||||
(
|
||||
const dictionary& dict,
|
||||
const labelList& siteIds
|
||||
);
|
||||
|
||||
// Member functions
|
||||
|
||||
//-
|
||||
inline const List<constPropSite>& sites() const;
|
||||
|
||||
//-
|
||||
inline const List<label>& pairPotSites() const;
|
||||
|
||||
//-
|
||||
inline const List<label>& electrostaticSites() const;
|
||||
|
||||
//-
|
||||
inline const diagTensor& momentOfInertia() const;
|
||||
|
||||
//-
|
||||
inline bool linearMolecule() const;
|
||||
|
||||
//-
|
||||
inline bool pointMolecule() const;
|
||||
|
||||
//-
|
||||
inline label degreesOfFreedom() const;
|
||||
|
||||
//-
|
||||
inline scalar mass() const;
|
||||
|
||||
//-
|
||||
inline label nSites() const;
|
||||
};
|
||||
|
||||
|
||||
//- Class used to pass tracking data to the trackToFace function
|
||||
class trackingData
|
||||
:
|
||||
public particle::TrackingData<MoleculeCloud<polyatomic> >
|
||||
{
|
||||
public:
|
||||
|
||||
enum trackPart
|
||||
{
|
||||
tpFirstVelocityHalfStep,
|
||||
tpLinearTrack,
|
||||
tpRotationalTrack,
|
||||
tpSecondVelocityHalfStep,
|
||||
tpAccess
|
||||
};
|
||||
|
||||
|
||||
private:
|
||||
|
||||
// label specifying which part of the integration algorithm is taking
|
||||
label part_;
|
||||
|
||||
|
||||
public:
|
||||
|
||||
// Constructors
|
||||
|
||||
trackingData(MoleculeCloud<polyatomic>& cloud, trackPart part)
|
||||
:
|
||||
particle::TrackingData<MoleculeCloud<polyatomic> >(cloud),
|
||||
part_(part)
|
||||
{}
|
||||
|
||||
// Member functions
|
||||
|
||||
inline label part() const
|
||||
{
|
||||
return part_;
|
||||
}
|
||||
};
|
||||
|
||||
|
||||
private:
|
||||
|
||||
// Private data
|
||||
|
||||
//- Orientation, stored as the rotation tensor to transform
|
||||
// from the polyatomic to the global reference frame, i.e.:
|
||||
// globalVector = Q_ & bodyLocalVector
|
||||
// bodyLocalVector = Q_.T() & globalVector
|
||||
tensor Q_;
|
||||
|
||||
//- Linear velocity of polyatomic
|
||||
vector v_;
|
||||
|
||||
//- Total linear acceleration of polyatomic
|
||||
vector a_;
|
||||
|
||||
//- Angular momentum of polyatomic, in body local reference frame
|
||||
vector pi_;
|
||||
|
||||
//- Total torque on polyatomic, in body local reference frame
|
||||
vector tau_;
|
||||
|
||||
//-
|
||||
vector specialPosition_;
|
||||
|
||||
//-
|
||||
scalar potentialEnergy_;
|
||||
|
||||
// - r_ij f_ij, stress dyad
|
||||
tensor rf_;
|
||||
|
||||
// // - r_ij outer product f_ij: virial contribution
|
||||
// tensor rDotf_;
|
||||
|
||||
//-
|
||||
label special_;
|
||||
|
||||
//-
|
||||
label id_;
|
||||
|
||||
//-
|
||||
List<vector> siteForces_;
|
||||
|
||||
//-
|
||||
List<vector> sitePositions_;
|
||||
|
||||
|
||||
// Private Member Functions
|
||||
|
||||
|
||||
//-
|
||||
tensor rotationTensorX(scalar deltaT) const;
|
||||
|
||||
//-
|
||||
tensor rotationTensorY(scalar deltaT) const;
|
||||
|
||||
//-
|
||||
tensor rotationTensorZ(scalar deltaT) const;
|
||||
|
||||
|
||||
public:
|
||||
|
||||
//- Runtime type information
|
||||
TypeName("polyatomic");
|
||||
|
||||
friend class Cloud<polyatomic>;
|
||||
|
||||
// Constructors
|
||||
|
||||
//- Construct with macroscopic description
|
||||
inline polyatomic
|
||||
(
|
||||
const polyMesh& mesh,
|
||||
const vector& position,
|
||||
const label cellI,
|
||||
const label tetFaceI,
|
||||
const label tetPtI,
|
||||
const scalar temperature,
|
||||
const vector& bulkVelocity,
|
||||
const vector& specialPosition,
|
||||
const constantProperties& constProps,
|
||||
polyatomic::trackingData& td,
|
||||
const label special,
|
||||
const label id
|
||||
);
|
||||
|
||||
//- Construct from all components
|
||||
inline polyatomic
|
||||
(
|
||||
const polyMesh& mesh,
|
||||
const vector& position,
|
||||
const label cellI,
|
||||
const label tetFaceI,
|
||||
const label tetPtI,
|
||||
const tensor& Q,
|
||||
const vector& v,
|
||||
const vector& a,
|
||||
const vector& pi,
|
||||
const vector& tau,
|
||||
const vector& specialPosition,
|
||||
const constantProperties& constProps,
|
||||
const label special,
|
||||
const label id
|
||||
);
|
||||
|
||||
//- Construct from Istream
|
||||
polyatomic
|
||||
(
|
||||
const polyMesh& mesh,
|
||||
Istream& is,
|
||||
bool readFields = true
|
||||
);
|
||||
|
||||
//- Construct and return a clone
|
||||
autoPtr<particle> clone() const
|
||||
{
|
||||
return autoPtr<particle>(new polyatomic(*this));
|
||||
}
|
||||
|
||||
//- Factory class to read-construct particles used for
|
||||
// parallel transfer
|
||||
class iNew
|
||||
{
|
||||
const polyMesh& mesh_;
|
||||
|
||||
public:
|
||||
|
||||
iNew(const polyMesh& mesh)
|
||||
:
|
||||
mesh_(mesh)
|
||||
{}
|
||||
|
||||
autoPtr<polyatomic> operator()(Istream& is) const
|
||||
{
|
||||
return autoPtr<polyatomic>(new polyatomic(mesh_, is, true));
|
||||
}
|
||||
};
|
||||
|
||||
|
||||
// Member Functions
|
||||
|
||||
// Tracking
|
||||
|
||||
//-
|
||||
bool move(trackingData&, const scalar trackTime);
|
||||
|
||||
//-
|
||||
virtual void transformProperties(const tensor& T);
|
||||
|
||||
//-
|
||||
virtual void transformProperties(const vector& separation);
|
||||
|
||||
//-
|
||||
void setSitePositions(const constantProperties& constProps);
|
||||
|
||||
//-
|
||||
void setSiteSizes(label size);
|
||||
|
||||
|
||||
// Access
|
||||
|
||||
//-
|
||||
inline const tensor& Q() const;
|
||||
|
||||
//-
|
||||
inline tensor& Q();
|
||||
|
||||
//-
|
||||
inline const vector& v() const;
|
||||
|
||||
//-
|
||||
inline vector& v();
|
||||
|
||||
//-
|
||||
inline const vector& a() const;
|
||||
|
||||
//-
|
||||
inline vector& a();
|
||||
|
||||
//-
|
||||
inline const vector& pi() const;
|
||||
|
||||
//-
|
||||
inline vector& pi();
|
||||
|
||||
//-
|
||||
inline const vector& tau() const;
|
||||
|
||||
//-
|
||||
inline vector& tau();
|
||||
|
||||
//-
|
||||
inline const List<vector>& siteForces() const;
|
||||
|
||||
//-
|
||||
inline List<vector>& siteForces();
|
||||
|
||||
//-
|
||||
inline const List<vector>& sitePositions() const;
|
||||
|
||||
//-
|
||||
inline List<vector>& sitePositions();
|
||||
|
||||
//-
|
||||
inline const vector& specialPosition() const;
|
||||
|
||||
//-
|
||||
inline vector& specialPosition();
|
||||
|
||||
//-
|
||||
inline scalar potentialEnergy() const;
|
||||
|
||||
//-
|
||||
inline scalar& potentialEnergy();
|
||||
|
||||
//-
|
||||
inline const tensor& rf() const;
|
||||
|
||||
//-
|
||||
inline tensor& rf();
|
||||
|
||||
//-
|
||||
inline label special() const;
|
||||
|
||||
//-
|
||||
inline bool tethered() const;
|
||||
|
||||
//-
|
||||
inline label id() const;
|
||||
|
||||
|
||||
// Member Operators
|
||||
|
||||
//- Overridable function to handle the particle hitting a patch
|
||||
// Executed before other patch-hitting functions
|
||||
bool hitPatch
|
||||
(
|
||||
const polyPatch&,
|
||||
trackingData& td,
|
||||
const label patchI,
|
||||
const scalar trackFraction,
|
||||
const tetIndices& tetIs
|
||||
);
|
||||
|
||||
//- Overridable function to handle the particle hitting a processorPatch
|
||||
void hitProcessorPatch
|
||||
(
|
||||
const processorPolyPatch&,
|
||||
trackingData& td
|
||||
);
|
||||
|
||||
//- Overridable function to handle the particle hitting a wallPatch
|
||||
void hitWallPatch
|
||||
(
|
||||
const wallPolyPatch&,
|
||||
trackingData& td,
|
||||
const tetIndices&
|
||||
);
|
||||
|
||||
//- Overridable function to handle the particle hitting a polyPatch
|
||||
void hitPatch
|
||||
(
|
||||
const polyPatch&,
|
||||
trackingData& td
|
||||
);
|
||||
|
||||
|
||||
// I-O
|
||||
|
||||
//- Read
|
||||
static void readFields(Cloud<polyatomic>& mC);
|
||||
|
||||
//- Write
|
||||
static void writeFields(const Cloud<polyatomic>& mC);
|
||||
|
||||
//- Show info
|
||||
static void info(trackingData& td);
|
||||
|
||||
|
||||
// IOstream Operators
|
||||
|
||||
friend Ostream& operator<<(Ostream&, const polyatomic&);
|
||||
};
|
||||
|
||||
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
|
||||
|
||||
} // End namespace Foam
|
||||
|
||||
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
|
||||
|
||||
#include "polyatomicI.H"
|
||||
|
||||
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
|
||||
|
||||
#endif
|
||||
|
||||
// ************************************************************************* //
|
||||
@ -1,653 +0,0 @@
|
||||
/*---------------------------------------------------------------------------*\
|
||||
========= |
|
||||
\\ / F ield | OpenFOAM: The Open Source CFD Toolbox
|
||||
\\ / O peration |
|
||||
\\ / A nd | Copyright (C) 2008-2011 OpenCFD Ltd.
|
||||
\\/ 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/>.
|
||||
|
||||
\*---------------------------------------------------------------------------*/
|
||||
|
||||
// * * * * * * * * * * * * * * * * Constructors * * * * * * * * * * * * * * //
|
||||
|
||||
inline Foam::polyatomic::constantProperties::constantProperties()
|
||||
:
|
||||
sites_(),
|
||||
electrostaticSites_(),
|
||||
pairPotSites_(),
|
||||
momentOfInertia_(diagTensor(0, 0, 0)),
|
||||
mass_(0)
|
||||
{}
|
||||
|
||||
|
||||
inline Foam::polyatomic::constantProperties::constantProperties
|
||||
(
|
||||
const dictionary& dict,
|
||||
const labelList& siteIds
|
||||
)
|
||||
:
|
||||
sites_(),
|
||||
electrostaticSites_(),
|
||||
pairPotSites_(),
|
||||
momentOfInertia_(),
|
||||
mass_(0)
|
||||
{
|
||||
List<word> siteIdNames = dict.lookup("siteIds");
|
||||
|
||||
List<vector> siteReferencePositions(dict.lookup("siteReferencePositions"));
|
||||
|
||||
List<scalar> siteMasses(dict.lookup("siteMasses"));
|
||||
|
||||
List<scalar> siteCharges(dict.lookup("siteCharges"));
|
||||
|
||||
List<word> pairPotentialIds(dict.lookup("pairPotentialSiteIds"));
|
||||
|
||||
sites_.setSize(siteReferencePositions.size());
|
||||
|
||||
if
|
||||
(
|
||||
(siteIdNames.size() != sites_.size())
|
||||
|| (siteCharges.size() != sites_.size())
|
||||
)
|
||||
{
|
||||
FatalErrorIn
|
||||
(
|
||||
"Foam::polyatomic::constantProperties::constantProperties"
|
||||
"("
|
||||
"const dictionary& dict"
|
||||
")"
|
||||
)
|
||||
<< "Sizes of site id, charge and "
|
||||
<< "referencePositions are not the same: " << nl
|
||||
<< siteIdNames << nl
|
||||
<< siteReferencePositions << nl
|
||||
<< siteCharges << nl
|
||||
<< abort(FatalError);
|
||||
}
|
||||
|
||||
electrostaticSites_.setSize(sites_.size(), -1);
|
||||
pairPotSites_.setSize(sites_.size(), -1);
|
||||
|
||||
label pairI = 0;
|
||||
label electrostaticI = 0;
|
||||
|
||||
forAll(sites_, sI)
|
||||
{
|
||||
sites_[sI] = constPropSite
|
||||
(
|
||||
siteReferencePositions[sI],
|
||||
siteMasses[sI],
|
||||
siteCharges[sI],
|
||||
siteIds[sI],
|
||||
siteIdNames[sI],
|
||||
(findIndex(pairPotentialIds, siteIdNames[sI]) != -1), // pair
|
||||
(mag(siteCharges[sI]) > VSMALL) // charge
|
||||
);
|
||||
|
||||
if (sites_[sI].pairPotentialSite())
|
||||
{
|
||||
pairPotSites_[pairI++] = sI;
|
||||
}
|
||||
|
||||
if (sites_[sI].electrostaticSite())
|
||||
{
|
||||
electrostaticSites_[electrostaticI++] = sI;
|
||||
}
|
||||
|
||||
if (!sites_[sI].pairPotentialSite() && !sites_[sI].electrostaticSite())
|
||||
{
|
||||
WarningIn
|
||||
(
|
||||
"Foam::polyatomic::constantProperties::constantProperties"
|
||||
"("
|
||||
"const dictionary& dict"
|
||||
")"
|
||||
)
|
||||
<< siteIdNames[sI] << " is a non-interacting site." << endl;
|
||||
}
|
||||
}
|
||||
|
||||
pairPotSites_.setSize(pairI);
|
||||
electrostaticSites_.setSize(electrostaticI);
|
||||
|
||||
// Calculate the centre of mass of the body and subtract it from each
|
||||
// position
|
||||
|
||||
vector centreOfMass(vector::zero);
|
||||
|
||||
forAll(sites_, sI)
|
||||
{
|
||||
mass_ += sites_[sI].siteMass();
|
||||
|
||||
centreOfMass +=
|
||||
sites_[sI].siteReferencePosition()*sites_[sI].siteMass();
|
||||
}
|
||||
|
||||
centreOfMass /= mass_;
|
||||
|
||||
forAll(sites_, sI)
|
||||
{
|
||||
sites_[sI].siteReferencePosition() -= centreOfMass;
|
||||
}
|
||||
|
||||
if (sites_.size() == 1)
|
||||
{
|
||||
// Single site polyatomic - no rotational motion.
|
||||
|
||||
sites_[0].siteReferencePosition() = vector::zero;
|
||||
|
||||
momentOfInertia_ = diagTensor(-1, -1, -1);
|
||||
}
|
||||
else if (linearMoleculeTest())
|
||||
{
|
||||
// Linear polyatomic.
|
||||
|
||||
Info<< nl << "Linear polyatomic." << endl;
|
||||
|
||||
vector dir =
|
||||
sites_[1].siteReferencePosition()
|
||||
- sites_[0].siteReferencePosition();
|
||||
|
||||
dir /= mag(dir);
|
||||
|
||||
tensor Q = rotationTensor(dir, vector(1,0,0));
|
||||
|
||||
forAll(sites_, sI)
|
||||
{
|
||||
sites_[sI].siteReferencePosition() =
|
||||
(Q & sites_[sI].siteReferencePosition());
|
||||
}
|
||||
|
||||
// The rotation was around the centre of mass but remove any
|
||||
// components that have crept in due to floating point errors
|
||||
|
||||
centreOfMass = vector::zero;
|
||||
|
||||
forAll(sites_, sI)
|
||||
{
|
||||
centreOfMass +=
|
||||
sites_[sI].siteReferencePosition()*sites_[sI].siteMass();
|
||||
}
|
||||
|
||||
centreOfMass /= mass_;
|
||||
|
||||
forAll(sites_, sI)
|
||||
{
|
||||
sites_[sI].siteReferencePosition() -= centreOfMass;
|
||||
}
|
||||
|
||||
diagTensor momOfInertia = diagTensor::zero;
|
||||
|
||||
forAll(sites_, sI)
|
||||
{
|
||||
const vector& p(sites_[sI].siteReferencePosition());
|
||||
|
||||
momOfInertia +=
|
||||
sites_[sI].siteMass()*diagTensor(0, p.x()*p.x(), p.x()*p.x());
|
||||
}
|
||||
|
||||
momentOfInertia_ = diagTensor
|
||||
(
|
||||
-1,
|
||||
momOfInertia.yy(),
|
||||
momOfInertia.zz()
|
||||
);
|
||||
}
|
||||
else
|
||||
{
|
||||
// Fully 6DOF polyatomic
|
||||
|
||||
// Calculate the inertia tensor in the current orientation
|
||||
|
||||
tensor momOfInertia(tensor::zero);
|
||||
|
||||
forAll(sites_, sI)
|
||||
{
|
||||
const vector& p(sites_[sI].siteReferencePosition());
|
||||
|
||||
momOfInertia += sites_[sI].siteMass()*tensor
|
||||
(
|
||||
p.y()*p.y() + p.z()*p.z(), -p.x()*p.y(), -p.x()*p.z(),
|
||||
-p.y()*p.x(), p.x()*p.x() + p.z()*p.z(), -p.y()*p.z(),
|
||||
-p.z()*p.x(), -p.z()*p.y(), p.x()*p.x() + p.y()*p.y()
|
||||
);
|
||||
}
|
||||
|
||||
if (eigenValues(momOfInertia).x() < VSMALL)
|
||||
{
|
||||
FatalErrorIn("polyatomic::constantProperties::constantProperties")
|
||||
<< "An eigenvalue of the inertia tensor is zero, the "
|
||||
<< "polyatomic " << dict.name() << " is not a valid 6DOF shape."
|
||||
<< nl << abort(FatalError);
|
||||
}
|
||||
|
||||
// Normalise the inertia tensor magnitude to avoid SMALL numbers in the
|
||||
// components causing problems
|
||||
|
||||
momOfInertia /= eigenValues(momOfInertia).x();
|
||||
|
||||
tensor e = eigenVectors(momOfInertia);
|
||||
|
||||
// Calculate the transformation between the principle axes to the
|
||||
// global axes
|
||||
|
||||
tensor Q =
|
||||
vector(1,0,0)*e.x() + vector(0,1,0)*e.y() + vector(0,0,1)*e.z();
|
||||
|
||||
// Transform the site positions
|
||||
|
||||
forAll(sites_, sI)
|
||||
{
|
||||
sites_[sI].siteReferencePosition() =
|
||||
(Q & sites_[sI].siteReferencePosition());
|
||||
}
|
||||
|
||||
// Recalculating the moment of inertia with the new site positions
|
||||
|
||||
// The rotation was around the centre of mass but remove any
|
||||
// components that have crept in due to floating point errors
|
||||
|
||||
centreOfMass = vector::zero;
|
||||
|
||||
forAll(sites_, sI)
|
||||
{
|
||||
centreOfMass +=
|
||||
sites_[sI].siteReferencePosition()*sites_[sI].siteMass();
|
||||
}
|
||||
|
||||
centreOfMass /= mass_;
|
||||
|
||||
forAll(sites_, sI)
|
||||
{
|
||||
sites_[sI].siteReferencePosition() -= centreOfMass;
|
||||
}
|
||||
|
||||
// Calculate the moment of inertia in the principle component
|
||||
// reference frame
|
||||
|
||||
momOfInertia = tensor::zero;
|
||||
|
||||
forAll(sites_, sI)
|
||||
{
|
||||
const vector& p(sites_[sI].siteReferencePosition());
|
||||
|
||||
momOfInertia += sites_[sI].siteMass()*tensor
|
||||
(
|
||||
p.y()*p.y() + p.z()*p.z(), -p.x()*p.y(), -p.x()*p.z(),
|
||||
-p.y()*p.x(), p.x()*p.x() + p.z()*p.z(), -p.y()*p.z(),
|
||||
-p.z()*p.x(), -p.z()*p.y(), p.x()*p.x() + p.y()*p.y()
|
||||
);
|
||||
}
|
||||
|
||||
momentOfInertia_ = diagTensor
|
||||
(
|
||||
momOfInertia.xx(),
|
||||
momOfInertia.yy(),
|
||||
momOfInertia.zz()
|
||||
);
|
||||
}
|
||||
}
|
||||
|
||||
|
||||
inline Foam::polyatomic::polyatomic
|
||||
(
|
||||
const polyMesh& mesh,
|
||||
const vector& position,
|
||||
const label cellI,
|
||||
const label tetFaceI,
|
||||
const label tetPtI,
|
||||
const scalar temperature,
|
||||
const vector& bulkVelocity,
|
||||
const vector& specialPosition,
|
||||
const constantProperties& cP,
|
||||
polyatomic::trackingData& td,
|
||||
const label special,
|
||||
const label id
|
||||
)
|
||||
:
|
||||
particle(mesh, position, cellI, tetFaceI, tetPtI),
|
||||
Q_(I),
|
||||
v_(bulkVelocity),
|
||||
a_(vector::zero),
|
||||
pi_(vector::zero),
|
||||
tau_(vector::zero),
|
||||
specialPosition_(specialPosition),
|
||||
potentialEnergy_(0.0),
|
||||
rf_(tensor::zero),
|
||||
special_(special),
|
||||
id_(id),
|
||||
siteForces_(cP.nSites(), vector::zero),
|
||||
sitePositions_(cP.nSites())
|
||||
{
|
||||
setSitePositions(cP);
|
||||
|
||||
v_ += td.cloud().equipartitionLinearVelocity(temperature, cP.mass());
|
||||
|
||||
if (!cP.pointMolecule())
|
||||
{
|
||||
pi_ = td.cloud().equipartitionAngularMomentum(temperature, cP);
|
||||
|
||||
scalar phi(td.cloud().rndGen().scalar01()*twoPi);
|
||||
|
||||
scalar theta(td.cloud().rndGen().scalar01()*twoPi);
|
||||
|
||||
scalar psi(td.cloud().rndGen().scalar01()*twoPi);
|
||||
|
||||
Q_ = tensor
|
||||
(
|
||||
cos(psi)*cos(phi) - cos(theta)*sin(phi)*sin(psi),
|
||||
cos(psi)*sin(phi) + cos(theta)*cos(phi)*sin(psi),
|
||||
sin(psi)*sin(theta),
|
||||
- sin(psi)*cos(phi) - cos(theta)*sin(phi)*cos(psi),
|
||||
- sin(psi)*sin(phi) + cos(theta)*cos(phi)*cos(psi),
|
||||
cos(psi)*sin(theta),
|
||||
sin(theta)*sin(phi),
|
||||
- sin(theta)*cos(phi),
|
||||
cos(theta)
|
||||
);
|
||||
}
|
||||
}
|
||||
|
||||
|
||||
Foam::polyatomic::polyatomic
|
||||
(
|
||||
const polyMesh& mesh,
|
||||
const vector& position,
|
||||
const label cellI,
|
||||
const label tetFaceI,
|
||||
const label tetPtI,
|
||||
const tensor& Q,
|
||||
const vector& v,
|
||||
const vector& a,
|
||||
const vector& pi,
|
||||
const vector& tau,
|
||||
const vector& specialPosition,
|
||||
const constantProperties& cP,
|
||||
const label special,
|
||||
const label id
|
||||
)
|
||||
:
|
||||
particle(mesh, position, cellI, tetFaceI, tetPtI),
|
||||
Q_(Q),
|
||||
v_(v),
|
||||
a_(a),
|
||||
pi_(pi),
|
||||
tau_(tau),
|
||||
specialPosition_(specialPosition),
|
||||
potentialEnergy_(0.0),
|
||||
rf_(tensor::zero),
|
||||
special_(special),
|
||||
id_(id),
|
||||
siteForces_(cP.nSites(), vector::zero),
|
||||
sitePositions_(cP.nSites())
|
||||
{
|
||||
setSitePositions(cP);
|
||||
}
|
||||
|
||||
|
||||
// * * * * * * * constantProperties Private Member Functions * * * * * * * * //
|
||||
|
||||
inline bool Foam::polyatomic::constantProperties::linearMoleculeTest() const
|
||||
{
|
||||
if (sites_.size() == 2)
|
||||
{
|
||||
return true;
|
||||
}
|
||||
|
||||
vector refDir =
|
||||
sites_[1].siteReferencePosition()
|
||||
- sites_[0].siteReferencePosition();
|
||||
|
||||
refDir /= mag(refDir);
|
||||
|
||||
for
|
||||
(
|
||||
label i = 2;
|
||||
i < sites_.size();
|
||||
i++
|
||||
)
|
||||
{
|
||||
vector dir =
|
||||
sites_[i].siteReferencePosition()
|
||||
- sites_[i - 1].siteReferencePosition();
|
||||
|
||||
dir /= mag(dir);
|
||||
|
||||
if (mag(refDir & dir) < 1 - SMALL)
|
||||
{
|
||||
return false;
|
||||
}
|
||||
}
|
||||
|
||||
return true;
|
||||
}
|
||||
|
||||
|
||||
// * * * * * * * constantProperties Member Functions * * * * * * * * * * * * //
|
||||
|
||||
inline const Foam::List<Foam::constPropSite>&
|
||||
Foam::polyatomic::constantProperties::sites() const
|
||||
{
|
||||
return sites_;
|
||||
}
|
||||
|
||||
|
||||
inline const Foam::List<Foam::label>&
|
||||
Foam::polyatomic::constantProperties::pairPotSites() const
|
||||
{
|
||||
return pairPotSites_;
|
||||
}
|
||||
|
||||
|
||||
inline const Foam::List<Foam::label>&
|
||||
Foam::polyatomic::constantProperties::electrostaticSites() const
|
||||
{
|
||||
return electrostaticSites_;
|
||||
}
|
||||
|
||||
|
||||
inline const Foam::diagTensor&
|
||||
Foam::polyatomic::constantProperties::momentOfInertia() const
|
||||
{
|
||||
return momentOfInertia_;
|
||||
}
|
||||
|
||||
|
||||
inline bool Foam::polyatomic::constantProperties::linearMolecule() const
|
||||
{
|
||||
return ((momentOfInertia_.xx() < 0) && (momentOfInertia_.yy() > 0));
|
||||
}
|
||||
|
||||
|
||||
inline bool Foam::polyatomic::constantProperties::pointMolecule() const
|
||||
{
|
||||
return (momentOfInertia_.zz() < 0);
|
||||
}
|
||||
|
||||
|
||||
inline Foam::label
|
||||
Foam::polyatomic::constantProperties::degreesOfFreedom() const
|
||||
{
|
||||
if (linearMolecule())
|
||||
{
|
||||
return 5;
|
||||
}
|
||||
else if (pointMolecule())
|
||||
{
|
||||
return 3;
|
||||
}
|
||||
else
|
||||
{
|
||||
return 6;
|
||||
}
|
||||
}
|
||||
|
||||
|
||||
inline Foam::scalar Foam::polyatomic::constantProperties::mass() const
|
||||
{
|
||||
return mass_;
|
||||
}
|
||||
|
||||
|
||||
inline Foam::label Foam::polyatomic::constantProperties::nSites() const
|
||||
{
|
||||
return sites_.size();
|
||||
}
|
||||
|
||||
|
||||
// * * * * * * * * * * * * * * Member Functions * * * * * * * * * * * * * * //
|
||||
|
||||
inline const Foam::tensor& Foam::polyatomic::Q() const
|
||||
{
|
||||
return Q_;
|
||||
}
|
||||
|
||||
|
||||
inline Foam::tensor& Foam::polyatomic::Q()
|
||||
{
|
||||
return Q_;
|
||||
}
|
||||
|
||||
|
||||
inline const Foam::vector& Foam::polyatomic::v() const
|
||||
{
|
||||
return v_;
|
||||
}
|
||||
|
||||
|
||||
inline Foam::vector& Foam::polyatomic::v()
|
||||
{
|
||||
return v_;
|
||||
}
|
||||
|
||||
|
||||
inline const Foam::vector& Foam::polyatomic::a() const
|
||||
{
|
||||
return a_;
|
||||
}
|
||||
|
||||
|
||||
inline Foam::vector& Foam::polyatomic::a()
|
||||
{
|
||||
return a_;
|
||||
}
|
||||
|
||||
|
||||
inline const Foam::vector& Foam::polyatomic::pi() const
|
||||
{
|
||||
return pi_;
|
||||
}
|
||||
|
||||
|
||||
inline Foam::vector& Foam::polyatomic::pi()
|
||||
{
|
||||
return pi_;
|
||||
}
|
||||
|
||||
|
||||
inline const Foam::vector& Foam::polyatomic::tau() const
|
||||
{
|
||||
return tau_;
|
||||
}
|
||||
|
||||
|
||||
inline Foam::vector& Foam::polyatomic::tau()
|
||||
{
|
||||
return tau_;
|
||||
}
|
||||
|
||||
|
||||
inline const Foam::List<Foam::vector>& Foam::polyatomic::siteForces() const
|
||||
{
|
||||
return siteForces_;
|
||||
}
|
||||
|
||||
|
||||
inline Foam::List<Foam::vector>& Foam::polyatomic::siteForces()
|
||||
{
|
||||
return siteForces_;
|
||||
}
|
||||
|
||||
|
||||
inline const Foam::List<Foam::vector>& Foam::polyatomic::sitePositions() const
|
||||
{
|
||||
return sitePositions_;
|
||||
}
|
||||
|
||||
|
||||
inline Foam::List<Foam::vector>& Foam::polyatomic::sitePositions()
|
||||
{
|
||||
return sitePositions_;
|
||||
}
|
||||
|
||||
|
||||
inline const Foam::vector& Foam::polyatomic::specialPosition() const
|
||||
{
|
||||
return specialPosition_;
|
||||
}
|
||||
|
||||
|
||||
inline Foam::vector& Foam::polyatomic::specialPosition()
|
||||
{
|
||||
return specialPosition_;
|
||||
}
|
||||
|
||||
|
||||
inline Foam::scalar Foam::polyatomic::potentialEnergy() const
|
||||
{
|
||||
return potentialEnergy_;
|
||||
}
|
||||
|
||||
|
||||
inline Foam::scalar& Foam::polyatomic::potentialEnergy()
|
||||
{
|
||||
return potentialEnergy_;
|
||||
}
|
||||
|
||||
|
||||
inline const Foam::tensor& Foam::polyatomic::rf() const
|
||||
{
|
||||
return rf_;
|
||||
}
|
||||
|
||||
|
||||
inline Foam::tensor& Foam::polyatomic::rf()
|
||||
{
|
||||
return rf_;
|
||||
}
|
||||
|
||||
|
||||
inline Foam::label Foam::polyatomic::special() const
|
||||
{
|
||||
return special_;
|
||||
}
|
||||
|
||||
|
||||
inline bool Foam::polyatomic::tethered() const
|
||||
{
|
||||
return special_ == SPECIAL_TETHERED;
|
||||
}
|
||||
|
||||
|
||||
inline Foam::label Foam::polyatomic::id() const
|
||||
{
|
||||
return id_;
|
||||
}
|
||||
|
||||
|
||||
// ************************************************************************* //
|
||||
@ -1,414 +0,0 @@
|
||||
/*---------------------------------------------------------------------------*\
|
||||
========= |
|
||||
\\ / F ield | OpenFOAM: The Open Source CFD Toolbox
|
||||
\\ / O peration |
|
||||
\\ / A nd | Copyright (C) 2008-2011 OpenCFD Ltd.
|
||||
\\/ 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/>.
|
||||
|
||||
\*---------------------------------------------------------------------------*/
|
||||
|
||||
#include "polyatomic.H"
|
||||
#include "IOstreams.H"
|
||||
#include "Cloud.H"
|
||||
|
||||
// * * * * * * * * * * * * * * * * Constructors * * * * * * * * * * * * * * //
|
||||
|
||||
Foam::polyatomic::polyatomic
|
||||
(
|
||||
const polyMesh& mesh,
|
||||
Istream& is,
|
||||
bool readFields
|
||||
)
|
||||
:
|
||||
particle(mesh, is, readFields),
|
||||
Q_(tensor::zero),
|
||||
v_(vector::zero),
|
||||
a_(vector::zero),
|
||||
pi_(vector::zero),
|
||||
tau_(vector::zero),
|
||||
specialPosition_(vector::zero),
|
||||
potentialEnergy_(0.0),
|
||||
rf_(tensor::zero),
|
||||
special_(0),
|
||||
id_(0),
|
||||
siteForces_(0),
|
||||
sitePositions_(0)
|
||||
{
|
||||
if (readFields)
|
||||
{
|
||||
if (is.format() == IOstream::ASCII)
|
||||
{
|
||||
is >> Q_;
|
||||
is >> v_;
|
||||
is >> a_;
|
||||
is >> pi_;
|
||||
is >> tau_;
|
||||
is >> siteForces_;
|
||||
potentialEnergy_ = readScalar(is);
|
||||
is >> rf_;
|
||||
special_ = readLabel(is);
|
||||
id_ = readLabel(is);
|
||||
is >> sitePositions_;
|
||||
is >> specialPosition_;
|
||||
}
|
||||
else
|
||||
{
|
||||
is.read
|
||||
(
|
||||
reinterpret_cast<char*>(&Q_),
|
||||
sizeof(Q_)
|
||||
+ sizeof(v_)
|
||||
+ sizeof(a_)
|
||||
+ sizeof(pi_)
|
||||
+ sizeof(tau_)
|
||||
+ sizeof(specialPosition_)
|
||||
+ sizeof(potentialEnergy_)
|
||||
+ sizeof(rf_)
|
||||
+ sizeof(special_)
|
||||
+ sizeof(id_)
|
||||
);
|
||||
|
||||
is >> siteForces_ >> sitePositions_;
|
||||
}
|
||||
}
|
||||
|
||||
// Check state of Istream
|
||||
is.check
|
||||
(
|
||||
"Foam::polyatomic::polyatomic"
|
||||
"("
|
||||
"const polyMesh& mesh,"
|
||||
"Istream& is,"
|
||||
"bool readFields"
|
||||
")"
|
||||
);
|
||||
}
|
||||
|
||||
|
||||
void Foam::polyatomic::readFields(Cloud<polyatomic>& mC)
|
||||
{
|
||||
if (!mC.size())
|
||||
{
|
||||
return;
|
||||
}
|
||||
|
||||
particle::readFields(mC);
|
||||
|
||||
IOField<tensor> Q(mC.fieldIOobject("Q", IOobject::MUST_READ));
|
||||
mC.checkFieldIOobject(mC, Q);
|
||||
|
||||
IOField<vector> v(mC.fieldIOobject("v", IOobject::MUST_READ));
|
||||
mC.checkFieldIOobject(mC, v);
|
||||
|
||||
IOField<vector> a(mC.fieldIOobject("a", IOobject::MUST_READ));
|
||||
mC.checkFieldIOobject(mC, a);
|
||||
|
||||
IOField<vector> pi(mC.fieldIOobject("pi", IOobject::MUST_READ));
|
||||
mC.checkFieldIOobject(mC, pi);
|
||||
|
||||
IOField<vector> tau(mC.fieldIOobject("tau", IOobject::MUST_READ));
|
||||
mC.checkFieldIOobject(mC, tau);
|
||||
|
||||
IOField<vector> specialPosition
|
||||
(
|
||||
mC.fieldIOobject("specialPosition", IOobject::MUST_READ)
|
||||
);
|
||||
mC.checkFieldIOobject(mC, specialPosition);
|
||||
|
||||
IOField<label> special(mC.fieldIOobject("special", IOobject::MUST_READ));
|
||||
mC.checkFieldIOobject(mC, special);
|
||||
|
||||
IOField<label> id(mC.fieldIOobject("id", IOobject::MUST_READ));
|
||||
mC.checkFieldIOobject(mC, id);
|
||||
|
||||
label i = 0;
|
||||
|
||||
forAllIter(typename Cloud<polyatomic>, mC, iter)
|
||||
{
|
||||
polyatomic& mol = iter();
|
||||
|
||||
mol.Q_ = Q[i];
|
||||
mol.v_ = v[i];
|
||||
mol.a_ = a[i];
|
||||
mol.pi_ = pi[i];
|
||||
mol.tau_ = tau[i];
|
||||
mol.specialPosition_ = specialPosition[i];
|
||||
mol.special_ = special[i];
|
||||
mol.id_ = id[i];
|
||||
i++;
|
||||
}
|
||||
}
|
||||
|
||||
|
||||
void Foam::polyatomic::writeFields(const Cloud<polyatomic>& mC)
|
||||
{
|
||||
particle::writeFields(mC);
|
||||
|
||||
label np = mC.size();
|
||||
|
||||
IOField<tensor> Q(mC.fieldIOobject("Q", IOobject::NO_READ), np);
|
||||
IOField<vector> v(mC.fieldIOobject("v", IOobject::NO_READ), np);
|
||||
IOField<vector> a(mC.fieldIOobject("a", IOobject::NO_READ), np);
|
||||
IOField<vector> pi(mC.fieldIOobject("pi", IOobject::NO_READ), np);
|
||||
IOField<vector> tau(mC.fieldIOobject("tau", IOobject::NO_READ), np);
|
||||
IOField<vector> specialPosition
|
||||
(
|
||||
mC.fieldIOobject("specialPosition", IOobject::NO_READ),
|
||||
np
|
||||
);
|
||||
IOField<label> special(mC.fieldIOobject("special", IOobject::NO_READ), np);
|
||||
IOField<label> id(mC.fieldIOobject("id", IOobject::NO_READ), np);
|
||||
|
||||
// Post processing fields
|
||||
|
||||
IOField<vector> piGlobal
|
||||
(
|
||||
mC.fieldIOobject("piGlobal", IOobject::NO_READ),
|
||||
np
|
||||
);
|
||||
|
||||
IOField<vector> tauGlobal
|
||||
(
|
||||
mC.fieldIOobject("tauGlobal", IOobject::NO_READ),
|
||||
np
|
||||
);
|
||||
|
||||
IOField<vector> orientation1
|
||||
(
|
||||
mC.fieldIOobject("orientation1", IOobject::NO_READ),
|
||||
np
|
||||
);
|
||||
|
||||
IOField<vector> orientation2
|
||||
(
|
||||
mC.fieldIOobject("orientation2", IOobject::NO_READ),
|
||||
np
|
||||
);
|
||||
|
||||
IOField<vector> orientation3
|
||||
(
|
||||
mC.fieldIOobject("orientation3", IOobject::NO_READ),
|
||||
np
|
||||
);
|
||||
|
||||
label i = 0;
|
||||
forAllConstIter(typename Cloud<polyatomic>, mC, iter)
|
||||
{
|
||||
const polyatomic& mol = iter();
|
||||
|
||||
Q[i] = mol.Q_;
|
||||
v[i] = mol.v_;
|
||||
a[i] = mol.a_;
|
||||
pi[i] = mol.pi_;
|
||||
tau[i] = mol.tau_;
|
||||
specialPosition[i] = mol.specialPosition_;
|
||||
special[i] = mol.special_;
|
||||
id[i] = mol.id_;
|
||||
|
||||
piGlobal[i] = mol.Q_ & mol.pi_;
|
||||
tauGlobal[i] = mol.Q_ & mol.tau_;
|
||||
|
||||
orientation1[i] = mol.Q_ & vector(1,0,0);
|
||||
orientation2[i] = mol.Q_ & vector(0,1,0);
|
||||
orientation3[i] = mol.Q_ & vector(0,0,1);
|
||||
|
||||
i++;
|
||||
}
|
||||
|
||||
Q.write();
|
||||
v.write();
|
||||
a.write();
|
||||
pi.write();
|
||||
tau.write();
|
||||
specialPosition.write();
|
||||
special.write();
|
||||
id.write();
|
||||
|
||||
piGlobal.write();
|
||||
tauGlobal.write();
|
||||
|
||||
orientation1.write();
|
||||
orientation2.write();
|
||||
orientation3.write();
|
||||
}
|
||||
|
||||
|
||||
void Foam::polyatomic::info(polyatomic::trackingData& td)
|
||||
{
|
||||
vector totalLinearMomentum(vector::zero);
|
||||
vector totalAngularMomentum(vector::zero);
|
||||
scalar maxVelocityMag = 0.0;
|
||||
scalar totalMass = 0.0;
|
||||
scalar totalLinearKE = 0.0;
|
||||
scalar totalAngularKE = 0.0;
|
||||
scalar totalPE = 0.0;
|
||||
scalar totalrDotf = 0.0;
|
||||
//vector CentreOfMass(vector::zero);
|
||||
label nMols = td.cloud().size();
|
||||
label dofs = 0;
|
||||
|
||||
forAllConstIter(typename Cloud<polyatomic>, td.cloud(), mol)
|
||||
{
|
||||
const label molId = mol().id();
|
||||
scalar molMass(td.cloud().constProps(molId).mass());
|
||||
totalMass += molMass;
|
||||
//CentreOfMass += mol().position()*molMass;
|
||||
}
|
||||
|
||||
// if (nMols)
|
||||
// {
|
||||
// CentreOfMass /= totalMass;
|
||||
// }
|
||||
|
||||
forAllConstIter(typename Cloud<polyatomic>, td.cloud(), mol)
|
||||
{
|
||||
const label molId = mol().id();
|
||||
const polyatomic::constantProperties cP
|
||||
(
|
||||
td.cloud().constProps(molId)
|
||||
);
|
||||
scalar molMass(cP.mass());
|
||||
const diagTensor& molMoI(cP.momentOfInertia());
|
||||
const vector& molV(mol().v());
|
||||
const vector& molOmega(inv(molMoI) & mol().pi());
|
||||
vector molPiGlobal = mol().Q() & mol().pi();
|
||||
totalLinearMomentum += molV * molMass;
|
||||
totalAngularMomentum += molPiGlobal;
|
||||
//+((mol().position() - CentreOfMass) ^ (molV * molMass));
|
||||
if (mag(molV) > maxVelocityMag)
|
||||
{
|
||||
maxVelocityMag = mag(molV);
|
||||
}
|
||||
totalLinearKE += 0.5*molMass*magSqr(molV);
|
||||
totalAngularKE += 0.5*(molOmega & molMoI & molOmega);
|
||||
totalPE += mol().potentialEnergy();
|
||||
totalrDotf += tr(mol().rf());
|
||||
dofs += cP.degreesOfFreedom();
|
||||
}
|
||||
|
||||
scalar meshVolume = sum(td.cloud().mesh().cellVolumes());
|
||||
|
||||
if (Pstream::parRun())
|
||||
{
|
||||
reduce(totalLinearMomentum, sumOp<vector>());
|
||||
reduce(totalAngularMomentum, sumOp<vector>());
|
||||
reduce(maxVelocityMag, maxOp<scalar>());
|
||||
reduce(totalMass, sumOp<scalar>());
|
||||
reduce(totalLinearKE, sumOp<scalar>());
|
||||
reduce(totalAngularKE, sumOp<scalar>());
|
||||
reduce(totalPE, sumOp<scalar>());
|
||||
reduce(totalrDotf, sumOp<scalar>());
|
||||
reduce(nMols, sumOp<label>());
|
||||
reduce(dofs, sumOp<label>());
|
||||
reduce(meshVolume, sumOp<scalar>());
|
||||
}
|
||||
|
||||
if (nMols)
|
||||
{
|
||||
Info<< nl << "Number of molecules in " << td.cloud().name() << " = "
|
||||
<< nMols << nl
|
||||
<< " Overall number density = "
|
||||
<< nMols/meshVolume << nl
|
||||
<< " Overall mass density = "
|
||||
<< totalMass/meshVolume << nl
|
||||
<< " Average linear momentum per molecule = "
|
||||
<< totalLinearMomentum/nMols << ' '
|
||||
<< mag(totalLinearMomentum)/nMols << nl
|
||||
<< " Average angular momentum per molecule = "
|
||||
<< totalAngularMomentum << ' '
|
||||
<< mag(totalAngularMomentum)/nMols << nl
|
||||
<< " maximum |velocity| = "
|
||||
<< maxVelocityMag << nl
|
||||
<< " Average linear KE per molecule = "
|
||||
<< totalLinearKE/nMols << nl
|
||||
<< " Average angular KE per molecule = "
|
||||
<< totalAngularKE/nMols << nl
|
||||
<< " Average PE per molecule = "
|
||||
<< totalPE/nMols << nl
|
||||
<< " Average TE per molecule = "
|
||||
<<
|
||||
(
|
||||
totalLinearKE
|
||||
+ totalAngularKE
|
||||
+ totalPE
|
||||
)
|
||||
/nMols
|
||||
<< nl << endl;
|
||||
}
|
||||
else
|
||||
{
|
||||
Info<< nl << "No molecules in " << td.cloud().name() << endl;
|
||||
}
|
||||
}
|
||||
|
||||
|
||||
// * * * * * * * * * * * * * * * IOstream Operators * * * * * * * * * * * * //
|
||||
|
||||
Foam::Ostream& Foam::operator<<(Ostream& os, const polyatomic& mol)
|
||||
{
|
||||
if (os.format() == IOstream::ASCII)
|
||||
{
|
||||
os << token::SPACE << static_cast<const particle&>(mol)
|
||||
<< token::SPACE << mol.face()
|
||||
<< token::SPACE << mol.stepFraction()
|
||||
<< token::SPACE << mol.Q_
|
||||
<< token::SPACE << mol.v_
|
||||
<< token::SPACE << mol.a_
|
||||
<< token::SPACE << mol.pi_
|
||||
<< token::SPACE << mol.tau_
|
||||
<< token::SPACE << mol.specialPosition_
|
||||
<< token::SPACE << mol.potentialEnergy_
|
||||
<< token::SPACE << mol.rf_
|
||||
<< token::SPACE << mol.special_
|
||||
<< token::SPACE << mol.id_
|
||||
<< token::SPACE << mol.siteForces_
|
||||
<< token::SPACE << mol.sitePositions_;
|
||||
}
|
||||
else
|
||||
{
|
||||
os << static_cast<const particle&>(mol);
|
||||
os.write
|
||||
(
|
||||
reinterpret_cast<const char*>(&mol.Q_),
|
||||
sizeof(mol.Q_)
|
||||
+ sizeof(mol.v_)
|
||||
+ sizeof(mol.a_)
|
||||
+ sizeof(mol.pi_)
|
||||
+ sizeof(mol.tau_)
|
||||
+ sizeof(mol.specialPosition_)
|
||||
+ sizeof(mol.potentialEnergy_)
|
||||
+ sizeof(mol.rf_)
|
||||
+ sizeof(mol.special_)
|
||||
+ sizeof(mol.id_)
|
||||
);
|
||||
os << mol.siteForces_ << mol.sitePositions_;
|
||||
}
|
||||
|
||||
// Check state of Ostream
|
||||
os.check
|
||||
(
|
||||
"Foam::Ostream& Foam::operator<<"
|
||||
"(Foam::Ostream&, const Foam::polyatomic&)"
|
||||
);
|
||||
|
||||
return os;
|
||||
}
|
||||
|
||||
|
||||
// ************************************************************************* //
|
||||
@ -66,6 +66,8 @@ void Foam::porousBafflePressureFvPatchField<Foam::scalar>::updateCoeffs()
|
||||
|
||||
scalarField Un(phip/patch().magSf());
|
||||
|
||||
scalarField magUn(mag(Un));
|
||||
|
||||
if (phi.dimensions() == dimensionSet(0, 3, -1, 0, 0))
|
||||
{
|
||||
const incompressible::turbulenceModel& model =
|
||||
@ -76,7 +78,7 @@ void Foam::porousBafflePressureFvPatchField<Foam::scalar>::updateCoeffs()
|
||||
|
||||
const scalarField nuEffw = model.nuEff()().boundaryField()[patchI];
|
||||
|
||||
jump_ = -(I_*nuEffw*mag(Un) + D_*0.5*magSqr(Un)*length_);
|
||||
jump_ = -sign(Un)*(I_*nuEffw + D_*0.5*magUn*length_)*magUn;
|
||||
}
|
||||
else
|
||||
{
|
||||
@ -93,7 +95,7 @@ void Foam::porousBafflePressureFvPatchField<Foam::scalar>::updateCoeffs()
|
||||
|
||||
Un /= rhow;
|
||||
|
||||
jump_ = -(I_*muEffw*mag(Un) + D_*0.5*rhow*magSqr(Un)*length_);
|
||||
jump_ = -sign(Un)*(I_*muEffw + D_*0.5*rhow*magUn*length_)*magUn;
|
||||
}
|
||||
|
||||
if (debug)
|
||||
|
||||
Reference in New Issue
Block a user