CellList Class Reference

CellList is a helper class for NeighborList and QCPotential. More...

#include <CellList.h>

Public Member Functions
	CellList (Atoms *a, double rMax)
void	MakeNeighborList (int neighborList[], int indices[], int &nMax, vector< Image > &images)
int	GetNeighbors (Vec point, int *neighbors, int size) const
bool	AnyNeighbors (Vec point) const

Private Attributes
int	nAtoms
int	nAllAtoms
double	rMax
double	rMax2
Vec	minimum
Vec	size
int	nCells [3]
int	nTotalCells [4]
Vec *	positions
const SuperCell *	superCell
const double *	superCellHeights
const bool *	periodic
vector< vector< int > >	cells
vector< int >	cellIndices

Detailed Description

CellList is a helper class for NeighborList and QCPotential.

CellList(atoms, rMax) will put the atoms into cells of size minimum rMax (when used by the NeighborList class, rMax will be rCut + 2 * drift). MakeNeighborLists(...) will generate neighbor lists and periodic images. GetNeighbors(...) will return all neighbors of point within a distance of rMax (useful for decoration in QC).

Definition at line 19 of file CellList.h.

Constructor & Destructor Documentation

CellList()

CellList::CellList	(	Atoms *	a,
		double	rMax )

Member Function Documentation

AnyNeighbors()

bool CellList::AnyNeighbors

(

Vec

point

)

const

GetNeighbors()

int CellList::GetNeighbors	(	Vec	point,
		int *	neighbors,
		int	size ) const

MakeNeighborList()

void CellList::MakeNeighborList	(	int	neighborList[],
		int	indices[],
		int &	nMax,
		vector< Image > &	images )

Member Data Documentation

cellIndices

vector<int> CellList::cellIndices

private

Definition at line 40 of file CellList.h.

cells

vector<vector<int> > CellList::cells

private

Definition at line 39 of file CellList.h.

minimum

Vec CellList::minimum

private

Definition at line 32 of file CellList.h.

nAllAtoms

int CellList::nAllAtoms

private

Definition at line 29 of file CellList.h.

nAtoms

int CellList::nAtoms

private

Definition at line 28 of file CellList.h.

nCells

int CellList::nCells[3]

private

Definition at line 33 of file CellList.h.

nTotalCells

int CellList::nTotalCells[4]

private

Definition at line 34 of file CellList.h.

periodic

const bool* CellList::periodic

private

Definition at line 38 of file CellList.h.

positions

Vec* CellList::positions

private

Definition at line 35 of file CellList.h.

rMax

double CellList::rMax

private

Definition at line 30 of file CellList.h.

rMax2

double CellList::rMax2

private

Definition at line 31 of file CellList.h.

size

Vec CellList::size

private

Definition at line 32 of file CellList.h.

superCell

const SuperCell* CellList::superCell

private

Definition at line 36 of file CellList.h.

superCellHeights

const double* CellList::superCellHeights

private

Definition at line 37 of file CellList.h.

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

• /home/runner/work/eOn/eOn/include/eon/potentials/EMT/Asap/CellList.h