FullParticleCell data structure. Renamed from ParticleCell. More...

#include <FullParticleCell.h>

Inheritance diagram for FullParticleCell:

Public Member Functions
	FullParticleCell ()
	Initialize data pointers to 0. More...

	~FullParticleCell ()
	Destructor. More...

SingleCellIterator< FullParticleCell >	iterator ()

void	deallocateAllParticles () override
	removes and deallocates all elements More...

bool	addParticle (Molecule &particle, bool checkWhetherDuplicate=false) override
	insert a single molecule into this cell More...

bool	isEmpty () const override
	Check if current cell contains no molecules. More...

bool	deleteMoleculeByIndex (size_t index) override

int	getMoleculeCount () const override
	return the number of molecules contained in this cell More...

CellDataSoA &	getCellDataSoA ()
	Get the structure of arrays for VectorizedCellProcessor. More...

void	preUpdateLeavingMolecules () override

void	updateLeavingMoleculesBase (ParticleCellBase &otherCell) override

void	postUpdateLeavingMolecules () override

void	getRegion (double lowCorner[3], double highCorner[3], std::vector< Molecule * > &particlePtrs, bool removeFromContainer=false) override

void	buildSoACaches () override

void	increaseMoleculeStorage (size_t numExtraMols) override

virtual size_t	getMoleculeVectorDynamicSize () const override

void	moleculesAtNew (size_t i, Molecule *&multipurposePointer) override

void	moleculesAtConstNew (size_t i, Molecule *&multipurposePointer) const override

bool	findMoleculeByID (size_t &index, unsigned long molid) const override
	Find the index of a molecule in a cell based on its molecule ID. More...

Public Member Functions inherited from ParticleCellBase
bool	isNotEmpty () const
	Check if current cell contains molecules. More...

bool	deleteMoleculeByID (unsigned long molid)
	Remove moleulce from the cell based on molecule ID. More...

virtual bool	testPointInCell (const double point[3]) const

virtual bool	testInBox (const Molecule &particle) const

virtual void	prefetchForForce () const

unsigned long	initCubicGrid (std::array< unsigned long, 3 > numMoleculesPerDimension, std::array< double, 3 > simBoxLength, Random &RNG)

virtual void	getLeavingMolecules (std::vector< Molecule > &appendBuffer)

bool	isHaloCell () const final

bool	isBoundaryCell () const final

bool	isInnerCell () const final

bool	isInnerMostCell () const final

void	assignCellToHaloRegion ()

void	assignCellToBoundaryRegion ()

void	assignCellToInnerRegion ()

void	assignCellToInnerMostAndInnerRegion ()

void	skipCellFromHaloRegion ()

void	skipCellFromBoundaryRegion ()

void	skipCellFromInnerRegion ()

void	skipCellFromInnerMostRegion ()

double	getBoxMin (int d) const

double	getBoxMax (int d) const

std::array< double, 3 >	getBoxMinArray () const

std::array< double, 3 >	getBoxMaxArray () const

void	setBoxMin (const double b[3])

void	setBoxMax (const double b[3])

Public Member Functions inherited from Cell
unsigned long	getCellIndex () const

void	setCellIndex (unsigned long cellIndex)

Additional Inherited Members
Static Public Attributes inherited from ParticleCellBase
static CellBorderAndFlagManager	_cellBorderAndFlagManager

Protected Attributes inherited from Cell
unsigned long	_cellIndex
	the index of a cell. On one process every index must be unique.

Detailed Description

FullParticleCell data structure. Renamed from ParticleCell.

Author: Martin Buchholz

A FullParticleCell represents a small cuboid area of the domain and stores a list of pointers to the molecules in that area. Depending on the actual position of the cell, it belongs to one of four different regions:

completele outside (more than the cutoffradius away from all cells that belong directly to the MoleculeContainer) Such a cell shouldn't exist!!!
halo region (not belonging directly to the MoleculeContainer, but within the cutoffradius of at least one cell of the MoleculeContainer)
boundary region (belonging directly to the MoleculeContainer, but not more than the cutoffradius away from the boundary)
inner region (more than the cutoffradius away from the boundary)

There are three boolean member variables for the last three regions.
If more than one of them is true, there must be an error in the code
If none of them is true, the cell wasn't assigned to any region yet. A cell which is completely outside shouldn't exist, as it completely useless.

(Johannes Heckl)
Also stores data for various CellProcessors.
If you add a new data member, update the _assign() method with deep copy
semantics for the new data member.
Uses the default copy constructor and the default assignment operator despite
having pointer data members. This is because these data members are not controlled
by the FullParticleCell itself, but by the various CellProcessors so FullParticleCell can not
know the proper copy semantics. This should not cause any problems because no copy
actions should be executed during CellProcessor applications.

Constructor & Destructor Documentation

◆ FullParticleCell()

FullParticleCell::FullParticleCell ( )

Initialize data pointers to 0.

Author: Johannes Heckl

◆ ~FullParticleCell()

FullParticleCell::~FullParticleCell ( )

Destructor.

Author: Johannes Heckl

Member Function Documentation

◆ addParticle()

bool FullParticleCell::addParticle	(	Molecule &	particle,
		bool	checkWhetherDuplicate = `false`
	)

overridevirtual

insert a single molecule into this cell

index	index of the molecule in the cell data structure
molid	molecule ID of the molecule to be searched in the cell

Public Member Functions

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ FullParticleCell()

◆ ~FullParticleCell()

Member Function Documentation

◆ addParticle()

◆ buildSoACaches()

◆ deallocateAllParticles()

◆ deleteMoleculeByIndex()

◆ findMoleculeByID()

◆ getCellDataSoA()

◆ getMoleculeCount()

◆ getMoleculeVectorDynamicSize()

◆ getRegion()

◆ increaseMoleculeStorage()

◆ isEmpty()

◆ moleculesAtConstNew()

◆ moleculesAtNew()

◆ postUpdateLeavingMolecules()

◆ preUpdateLeavingMolecules()

◆ updateLeavingMoleculesBase()