handles particle insertion (via Usher algorithm) and random particle deletion. More...

#include <UsherParticleInsertion.h>

Inheritance diagram for coupling::UsherParticleInsertion< LinkedCell, dim >:

Collaboration diagram for coupling::UsherParticleInsertion< LinkedCell, dim >:

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Classes
class	UsherParams
	collects all the parameters necessary for the Usher algorithm More...

Public Member Functions
	UsherParticleInsertion (unsigned int insertDeleteMassEveryTimestep, double rSigmaCoeff, double meanPotentialEnergyFactor, double uOverlapCoeff, double stepRefCoeff, unsigned int iterMax, unsigned int restartMax, double tolerance, double offsetFromOuterBoundary, coupling::interface::MDSolverInterface< LinkedCell, dim > *const mdSolverInterface)
	a simple constructor

virtual	~UsherParticleInsertion ()
	a dummy destructor

virtual coupling::ParticleInsertion< LinkedCell, dim >::Action	insertDeleteMass (coupling::datastructures::CouplingCellWithLinkedCells< LinkedCell, dim > &cell, const tarch::la::Vector< dim, double > &couplingCellPosition, const tarch::la::Vector< dim, double > &couplingCellSize, const tarch::la::Vector< dim, double > &meanVelocity, const double &temperature, const coupling::BoundaryForceController< LinkedCell, dim > &boundaryForceController)
	checks if a particle needs to be inserted or deleted in a cell

virtual bool	requiresPotentialEnergyLandscape ()
	since the Usher algorithm requires the potential energy landscape, the function returns true

Public Member Functions inherited from coupling::ParticleInsertion< LinkedCell, dim >
	ParticleInsertion (unsigned int insertDeleteMassEveryTimestep)
	a simple constructor

virtual	~ParticleInsertion ()
	a simple destructor

bool	insertDeleteMassAtTimestep (unsigned int t) const
	returns true if mass needs to be inserted or removed in a time step t

Protected Member Functions
virtual coupling::ParticleInsertion< LinkedCell, dim >::Action	findParticlePosition (coupling::datastructures::CouplingCellWithLinkedCells< LinkedCell, dim > &thisCell, const tarch::la::Vector< dim, double > &couplingCellPosition, const tarch::la::Vector< dim, double > &couplingCellSize, coupling::datastructures::Molecule< dim > &molecule, const coupling::BoundaryForceController< LinkedCell, dim > &boundaryForceController)
	determines the position of a new particle within the coupling cell

Protected Attributes
coupling::interface::MDSolverInterface< LinkedCell, dim > *const	_mdSolverInterface
	interface to the md solver

const UsherParams	_usherParams
	instance of the UsherParams, stores all necessary parameters

Private Member Functions
coupling::ParticleInsertion< LinkedCell, dim >::Action	insertParticle (coupling::datastructures::CouplingCellWithLinkedCells< LinkedCell, dim > &cell, const tarch::la::Vector< dim, double > &couplingCellPosition, const tarch::la::Vector< dim, double > &couplingCellSize, const tarch::la::Vector< dim, double > &meanVelocity, const double &temperature, const coupling::BoundaryForceController< LinkedCell, dim > &boundaryForceController)
	tries to insert a particle in the respective coupling cell.

coupling::ParticleInsertion< LinkedCell, dim >::Action	deleteParticle (coupling::datastructures::CouplingCellWithLinkedCells< LinkedCell, dim > &cell, const coupling::BoundaryForceController< LinkedCell, dim > &boundaryForceController)
	tries to delete a particle from the coupling cell.

Additional Inherited Members
Public Types inherited from coupling::ParticleInsertion< LinkedCell, dim >
enum	Action { NoAction = 0 , Insertion = 1 , Deletion = 2 }

Detailed Description

template<class LinkedCell, unsigned int dim>
class coupling::UsherParticleInsertion< LinkedCell, dim >

handles particle insertion (via Usher algorithm) and random particle deletion.

particles will be inserted or removed based on the microscopic mass of a cell The algorithm is only applied to outer boundary cells of the md (non ghost cells) We currently also allow particle insertion in energyy holes, i.e. for energy(particle)==0.0.

Author: Philipp Neumann

Template Parameters

LinkedCell	the LinkedCell class is given by the implementation of linked cells in the molecular dynamics simulation
dim	refers to the spacial dimension of the simulation, can be 1, 2, or 3

Constructor & Destructor Documentation

◆ UsherParticleInsertion()

template<class LinkedCell, unsigned int dim>

coupling::UsherParticleInsertion< LinkedCell, dim >::UsherParticleInsertion	(	unsigned int	insertDeleteMassEveryTimestep,
		double	rSigmaCoeff,
		double	meanPotentialEnergyFactor,
		double	uOverlapCoeff,
		double	stepRefCoeff,
		unsigned int	iterMax,
		unsigned int	restartMax,
		double	tolerance,
		double	offsetFromOuterBoundary,
		coupling::interface::MDSolverInterface< LinkedCell, dim > *const	mdSolverInterface )

a simple constructor

Parameters

insertDeleteMassAtTimestep	the interval of time steps for the insertion/deletion of mass
rSigmaCoeff	coefficient to adapt r_sigma (see Usher algorithm for details,), r_sigma = sigma * rSigmaCoeff
meanPotentialEnergyFactor	scales for the U_0 value of the Usher algorithm
uOverlapCoeff	scales the overlap energy U_ovlp (refers to the Usher algorithm)
stepRefCoeff	the maximal displacment within the usher method
iterMax	maximal number of usher iterations per try
restartMax	maximal number of usher restarts
tolerance	sets the tolerance, between the reached energy level and the goal energy level
offsetFromOuterBoundary	offset of the md domain (difference between the left, lower, front corner to 0,0,0)
mdSolverInterface	interface for the md solver

Member Function Documentation

◆ deleteParticle()

template<class LinkedCell, unsigned int dim>

coupling::ParticleInsertion< LinkedCell, dim >::Action coupling::UsherParticleInsertion< LinkedCell, dim >::deleteParticle	(	coupling::datastructures::CouplingCellWithLinkedCells< LinkedCell, dim > &	cell,
		const coupling::BoundaryForceController< LinkedCell, dim > &	boundaryForceController )

private

tries to delete a particle from the coupling cell.

Returns Deletion on success and NoAction otherwise.

Parameters

cell	the coupling cell to check if an action is necessary
boundaryForceController	an instance of the boundary force controller in application

Returns: NoAction or Deletion, depending on the action applied (coupling::ParticleInsertion::Action)

◆ findParticlePosition()

template<class LinkedCell, unsigned int dim>

virtual coupling::ParticleInsertion< LinkedCell, dim >::Action coupling::UsherParticleInsertion< LinkedCell, dim >::findParticlePosition	(	coupling::datastructures::CouplingCellWithLinkedCells< LinkedCell, dim > &	thisCell,
		const tarch::la::Vector< dim, double > &	couplingCellPosition,
		const tarch::la::Vector< dim, double > &	couplingCellSize,
		coupling::datastructures::Molecule< dim > &	molecule,
		const coupling::BoundaryForceController< LinkedCell, dim > &	boundaryForceController )

protectedvirtual

determines the position of a new particle within the coupling cell

the result is stored in the position entry of the molecule 'molecule'. The method returns Insertion if a position has been found and NoAction otherwise.

Parameters

thisCell	the coupling cell to check if an action is necessary
couplingCellPosition	the postion of the coupling cell
couplingCellSize	the size of the coupling cell per direction
molecule	the molecule which shall be inserted
boundaryForceController	an instance of the boundary force controller in application

Returns: NoAction or Insertion, depending on the result of the Usher method applied here (coupling::ParticleInsertion::Action)

◆ insertDeleteMass()

template<class LinkedCell, unsigned int dim>

virtual coupling::ParticleInsertion< LinkedCell, dim >::Action coupling::UsherParticleInsertion< LinkedCell, dim >::insertDeleteMass	(	coupling::datastructures::CouplingCellWithLinkedCells< LinkedCell, dim > &	cell,
		const tarch::la::Vector< dim, double > &	couplingCellPosition,
		const tarch::la::Vector< dim, double > &	couplingCellSize,
		const tarch::la::Vector< dim, double > &	meanVelocity,
		const double &	temperature,
		const coupling::BoundaryForceController< LinkedCell, dim > &	boundaryForceController )

virtual

checks if a particle needs to be inserted or deleted in a cell

Todo: why is this here? Already declared in the ParticleInsertion.

the function checks for the value of the microscopic mass and calls upon this either the inserteParticle() er deleteParticle() method, or just returns without an action

Parameters

cell	the coupling cell to check if an action is necessary
couplingCellPosition	the postion of the coupling cell
couplingCellSize	the size of the coupling cell per direction
meanVelocity	the mean velocity of all particles in the cell
temperature	the temperature in the cell
boundaryForceController	an instance of the boundary force controller in application

Returns: the type of action which was applied (coupling::ParticleInsertion::Action)

Implements coupling::ParticleInsertion< LinkedCell, dim >.

◆ insertParticle()

template<class LinkedCell, unsigned int dim>

coupling::ParticleInsertion< LinkedCell, dim >::Action coupling::UsherParticleInsertion< LinkedCell, dim >::insertParticle	(	coupling::datastructures::CouplingCellWithLinkedCells< LinkedCell, dim > &	cell,
		const tarch::la::Vector< dim, double > &	couplingCellPosition,
		const tarch::la::Vector< dim, double > &	couplingCellSize,
		const tarch::la::Vector< dim, double > &	meanVelocity,
		const double &	temperature,
		const coupling::BoundaryForceController< LinkedCell, dim > &	boundaryForceController )

private

tries to insert a particle in the respective coupling cell.

Returns Insertion on success and NoAction otherwise.

Parameters

cell	the coupling cell to check if an action is necessary
couplingCellPosition	the postion of the coupling cell
couplingCellSize	the size of the coupling cell per direction
meanVelocity	the mean velocity of all particles in the cell
temperature	the temperature in the cell
boundaryForceController	an instance of the boundary force controller in application

Returns: NoAction or Insertion, depending on the applied action (coupling::ParticleInsertion::Action)

◆ requiresPotentialEnergyLandscape()

template<class LinkedCell, unsigned int dim>

virtual bool coupling::UsherParticleInsertion< LinkedCell, dim >::requiresPotentialEnergyLandscape ( )

inlinevirtual

since the Usher algorithm requires the potential energy landscape, the function returns true

Returns: true

Implements coupling::ParticleInsertion< LinkedCell, dim >.

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

coupling/UsherParticleInsertion.h

Classes

Public Member Functions

Protected Member Functions

Protected Attributes

Private Member Functions

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ UsherParticleInsertion()

Member Function Documentation

◆ deleteParticle()

◆ findParticlePosition()

◆ insertDeleteMass()

◆ insertParticle()

◆ requiresPotentialEnergyLandscape()