This class applies the Zhou boundary force to all molecules assuming a cut-off radius r_c=2.5. More...

#include <ZhouBoundaryForce.h>

Collaboration diagram for coupling::cellmappings::ZhouBoundaryForce< LinkedCell, dim >:

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Public Member Functions
	ZhouBoundaryForce (const double &density, const double &temperature, const double &epsilon, const double &sigma, const tarch::la::Vector< 2 dim, bool > &boundary, const tarch::la::Vector< dim, double > &domainOffset, const tarch::la::Vector< dim, double > &domainSize, coupling::interface::MDSolverInterface< LinkedCell, dim > const mdSolverInterface)

	~ZhouBoundaryForce ()

void	beginCellIteration ()

void	endCellIteration ()

void	handleCell (LinkedCell &cell)

double	getPotentialEnergy (const tarch::la::Vector< dim, double > &position) const

tarch::la::Vector< dim, double >	getBoundaryForces (const tarch::la::Vector< dim, double > &position) const

Private Member Functions
double	getPotentialEnergy (double rw) const

double	getScalarBoundaryForce (double rw) const

double	getP1 (const double &density, const double &temperature) const

double	getP2 (const double &density, const double &temperature) const

double	getP3 (const double &density, const double &temperature) const

double	getQ1 (const double &density) const

double	getQ2 (const double &density) const

double	getQ3 (const double &density) const

Private Attributes
const tarch::la::Vector< 2 *dim, bool >	_boundary

const tarch::la::Vector< dim, double >	_domainLowerLeft

const tarch::la::Vector< dim, double >	_domainUpperRight

coupling::interface::MDSolverInterface< LinkedCell, dim > *const	_mdSolverInterface

const double	_p1

const double	_p2

const double	_p3

const double	_q1

const double	_q2

const double	_q3

const double	_forceFactor

const double	_sigma

const unsigned int	_energyResolution

double *	_energyTable

Detailed Description

template<class LinkedCell, unsigned int dim>
class coupling::cellmappings::ZhouBoundaryForce< LinkedCell, dim >

This class applies the Zhou boundary force to all molecules assuming a cut-off radius r_c=2.5.

applies the Zhou boundary force to all molecules assuming a cut-off radius r_c=2.5. We only consider molecules in the outermost coupling cell. Thus, the current method will only be employed to molecules within a distance=min(r_c,size of coupling cell). The force is based on the research paper: W.J. Zhou, H.B. Luan, Y.L. He, J. Sun, W.Q. Tao. A study on boundary force model used in multiscale simulations with non-periodic boundary condition Microfluid Nanofluid 16(3): 587-595, 2014

The force is computed based on an interpolation formula which has been obtained from various MD simulation runs at different temperature and density values. The investigated range is: 0.4*m*sigma-3<density<0.9*m*sigma-3, 1.3*eps/kB<temperature<3.9*eps/kB. Moreover, only 3D simulations have been considered in this study.

Template Parameters

LinkedCell	cell type
dim	Number of dimensions; it can be 1, 2 or 3

Author: Philipp Neumann

Todo: Philipp please take a look on this class

Constructor & Destructor Documentation

◆ ZhouBoundaryForce()

template<class LinkedCell, unsigned int dim>

coupling::cellmappings::ZhouBoundaryForce< LinkedCell, dim >::ZhouBoundaryForce	(	const double &	density,
		const double &	temperature,
		const double &	epsilon,
		const double &	sigma,
		const tarch::la::Vector< 2 *dim, bool > &	boundary,
		const tarch::la::Vector< dim, double > &	domainOffset,
		const tarch::la::Vector< dim, double > &	domainSize,
		coupling::interface::MDSolverInterface< LinkedCell, dim > *const	mdSolverInterface )

inline

currently, we support constant temperature and density and 3D only. To be extended

Parameters

density
temperature
epsilon
sigma
boundary
domainOffset
domainSize
mdSolverInterface	Fixed step width for numerical integration of boundary force term

◆ ~ZhouBoundaryForce()

template<class LinkedCell, unsigned int dim>

coupling::cellmappings::ZhouBoundaryForce< LinkedCell, dim >::~ZhouBoundaryForce ( )

inline

Destructor

Member Function Documentation

◆ beginCellIteration()

template<class LinkedCell, unsigned int dim>

void coupling::cellmappings::ZhouBoundaryForce< LinkedCell, dim >::beginCellIteration ( )

inline

empty function

◆ endCellIteration()

template<class LinkedCell, unsigned int dim>

void coupling::cellmappings::ZhouBoundaryForce< LinkedCell, dim >::endCellIteration ( )

inline

empty function

◆ getBoundaryForces()

template<class LinkedCell, unsigned int dim>

tarch::la::Vector< dim, double > coupling::cellmappings::ZhouBoundaryForce< LinkedCell, dim >::getBoundaryForces ( const tarch::la::Vector< dim, double > & position ) const

inline

checks the boundary flags for open boundaries. If an open boundary is encountered and this molecule is close to that boundary (distance smaller than 2.5, cf. Zhou paper), the respective force contribution in that dimension is added/subtracted.

Parameters

position

Returns: force

◆ getP1()

template<class LinkedCell, unsigned int dim>

double coupling::cellmappings::ZhouBoundaryForce< LinkedCell, dim >::getP1	(	const double &	density,
		const double &	temperature ) const

inlineprivate

computes and returns the coefficient p1 according to Zhou-paper

Parameters

density
temperature

Returns: p1

◆ getP2()

template<class LinkedCell, unsigned int dim>

double coupling::cellmappings::ZhouBoundaryForce< LinkedCell, dim >::getP2	(	const double &	density,
		const double &	temperature ) const

inlineprivate

computes and returns the coefficient p2 according to Zhou-paper

Parameters

density
temperature

Returns: p2

◆ getP3()

template<class LinkedCell, unsigned int dim>

double coupling::cellmappings::ZhouBoundaryForce< LinkedCell, dim >::getP3	(	const double &	density,
		const double &	temperature ) const

inlineprivate

computes and returns the coefficient p3 according to Zhou-paper

Parameters

density
temperature

Returns: p3

◆ getPotentialEnergy() [1/2]

template<class LinkedCell, unsigned int dim>

double coupling::cellmappings::ZhouBoundaryForce< LinkedCell, dim >::getPotentialEnergy ( const tarch::la::Vector< dim, double > & position ) const

inline

returns the potential energy

Parameters

position

Returns: energy

◆ getPotentialEnergy() [2/2]

template<class LinkedCell, unsigned int dim>

double coupling::cellmappings::ZhouBoundaryForce< LinkedCell, dim >::getPotentialEnergy ( double rw ) const

inlineprivate

perform interpolation between nearest energy lookup table values

Parameters

rw

Returns: nearest energy to the ????

◆ getQ1()

template<class LinkedCell, unsigned int dim>

double coupling::cellmappings::ZhouBoundaryForce< LinkedCell, dim >::getQ1 ( const double & density ) const

inlineprivate

computes and returns the coefficient q1 according to Zhou-paper

Parameters

density

Returns: q1

◆ getQ2()

template<class LinkedCell, unsigned int dim>

double coupling::cellmappings::ZhouBoundaryForce< LinkedCell, dim >::getQ2 ( const double & density ) const

inlineprivate

computes and returns the coefficient q2 according to Zhou-paper

Parameters

density

Returns: q2

◆ getQ3()

template<class LinkedCell, unsigned int dim>

double coupling::cellmappings::ZhouBoundaryForce< LinkedCell, dim >::getQ3 ( const double & density ) const

inlineprivate

computes and returns the coefficient q3 according to Zhou-paper

Parameters

density

Returns: q3

◆ getScalarBoundaryForce()

template<class LinkedCell, unsigned int dim>

double coupling::cellmappings::ZhouBoundaryForce< LinkedCell, dim >::getScalarBoundaryForce ( double rw ) const

inlineprivate

evaluates the force expression for a scalar component of the force vector. We thus add up dimensional contributions if several boundaries are located beside each other.

Parameters

rw

Returns: Scalar boundary force

◆ handleCell()

template<class LinkedCell, unsigned int dim>

void coupling::cellmappings::ZhouBoundaryForce< LinkedCell, dim >::handleCell ( LinkedCell & cell )

inline

extracts position and force of each molecule, add boundary force and applies it to Molecule

Parameters

cell

Member Data Documentation

◆ _boundary

template<class LinkedCell, unsigned int dim>

const tarch::la::Vector<2 * dim, bool> coupling::cellmappings::ZhouBoundaryForce< LinkedCell, dim >::_boundary

private

an entry is true, if this is an open boundary. For enumeration of boundaries, see BoundaryForceConfiguration

◆ _domainLowerLeft

template<class LinkedCell, unsigned int dim>

const tarch::la::Vector<dim, double> coupling::cellmappings::ZhouBoundaryForce< LinkedCell, dim >::_domainLowerLeft

private

lower left corner of MD domain

◆ _domainUpperRight

template<class LinkedCell, unsigned int dim>

const tarch::la::Vector<dim, double> coupling::cellmappings::ZhouBoundaryForce< LinkedCell, dim >::_domainUpperRight

private

upper right corner of MD domain

◆ _forceFactor

template<class LinkedCell, unsigned int dim>

const double coupling::cellmappings::ZhouBoundaryForce< LinkedCell, dim >::_forceFactor

private

factor to scale the force according to MD units

◆ _sigma

template<class LinkedCell, unsigned int dim>

const double coupling::cellmappings::ZhouBoundaryForce< LinkedCell, dim >::_sigma

private

factor to scale length according to MD units

The documentation for this class was generated from the following file:

coupling/cell-mappings/ZhouBoundaryForce.h

Public Member Functions

Private Member Functions

Private Attributes

Detailed Description

Constructor & Destructor Documentation

◆ ZhouBoundaryForce()

◆ ~ZhouBoundaryForce()

Member Function Documentation

◆ beginCellIteration()

◆ endCellIteration()

◆ getBoundaryForces()

◆ getP1()

◆ getP2()

◆ getP3()

◆ getPotentialEnergy() [1/2]

◆ getPotentialEnergy() [2/2]

◆ getQ1()

◆ getQ2()

◆ getQ3()

◆ getScalarBoundaryForce()

◆ handleCell()

Member Data Documentation

◆ _boundary

◆ _domainLowerLeft

◆ _domainUpperRight

◆ _forceFactor

◆ _sigma