Detailed Description

A set of Atoms in a small region.

A Cell object holds an array of pointers to the Atoms that lie within a small region within a System. A CellList contains a private array of Cell objects. A Cell should be accessed only by its parent CellList.

The maximum allowed number of atoms in a cell is given by a static constant MaxAtomCell. Attempting to add more than MaxAtomCell atoms will cause an Exception to be thrown by Cell::addAtom(), thus ending the simulation. If this happens, the only solution is to recompile with a larger value of MaxAtomCell.

Definition at line 40 of file mcMd/neighbor/Cell.h.

#include <Cell.h>

Public Member Functions
	Cell ()
	Default constructor, creates an empty Cell. More...

void	clear ()
	Reset Cell to empty state. More...

void	deleteAtom (CellTag &cellTag)
	Remove a specified atom from the Cell. More...

void	addAtom (CellTag &cellTag, Atom &atom, int cellId)
	Add one atom to a Cell. More...

int	nAtomCell () const
	Get number of atoms in cell. More...

int	firstClearPos () const
	Get index of first clear element of atoms_. More...

Atom *	atomPtr (int index) const
	Get a pointer to Atom (may be null). More...

bool	isValid (const Array< CellTag > &cellTags, int nAtom, int icell) const
	Check validity of Cell, and consistency with array of CellTags. More...

Static Public Attributes
static const int	MaxAtomCell = 253
	Maximum number of atoms per cell. More...

static const int	NullIndex = -1
	A null (uninitialized) index value. More...

Constructor & Destructor Documentation

McMd::Cell::Cell ( )

Default constructor, creates an empty Cell.

Definition at line 19 of file mcMd/neighbor/Cell.cpp.

Member Function Documentation

void McMd::Cell::clear ( )

Reset Cell to empty state.

Definition at line 25 of file mcMd/neighbor/Cell.cpp.

void McMd::Cell::deleteAtom ( CellTag & cellTag )

inline

Remove a specified atom from the Cell.

Parameters

cellTag cellTag object associated with atom to be removed.

Definition at line 157 of file mcMd/neighbor/Cell.h.

References McMd::CellTag::cellId, and McMd::CellTag::cellPos.

void McMd::Cell::addAtom	(	CellTag &	cellTag,
		Atom &	atom,
		int	cellId
	)

inline

Add one atom to a Cell.

On return: cellTag.cellPos is set, and cellTag.cellId = cellId.

Parameters

cellTag	CellTag objects associated with added atom
atom	atom to be added
cellId	integer Id of this Cell object

Definition at line 188 of file mcMd/neighbor/Cell.h.

References McMd::CellTag::cellId, McMd::CellTag::cellPos, and UTIL_THROW.

int McMd::Cell::nAtomCell ( ) const

inline

Get number of atoms in cell.

Definition at line 235 of file mcMd/neighbor/Cell.h.

int McMd::Cell::firstClearPos ( ) const

inline

Get index of first clear element of atoms_.

Definition at line 238 of file mcMd/neighbor/Cell.h.

Referenced by McMd::CellList::getCellNeighbors().

Atom * McMd::Cell::atomPtr ( int index ) const

inline

Get a pointer to Atom (may be null).

Parameters

index element index of atoms_ array

Definition at line 241 of file mcMd/neighbor/Cell.h.

Referenced by McMd::CellList::getCellNeighbors().

bool McMd::Cell::isValid	(	const Array< CellTag > &	cellTags,
		int	nAtom,
		int	icell
	)		const

Check validity of Cell, and consistency with array of CellTags.

The parameter cellTags is an array of CellTag objects, in which the array index of each CellTag is the Id of the associated atom.

This method throws an Exception if an error is found. If it completes normally, than the Cell passed all tests.

Parameters

cellTags	array of CellTag objects
nAtom	number of atoms in array cellTags
icell	index of this Cell in parent CellList

Returns: true if valid, throw exception otherwise

Definition at line 39 of file mcMd/neighbor/Cell.cpp.

References MaxAtomCell, and UTIL_THROW.

Member Data Documentation

const int McMd::Cell::MaxAtomCell = 253

static

Maximum number of atoms per cell.

Definition at line 47 of file mcMd/neighbor/Cell.h.

Referenced by isValid().

const int McMd::Cell::NullIndex = -1

static

A null (uninitialized) index value.

Definition at line 53 of file mcMd/neighbor/Cell.h.

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

Detailed Description

Public Member Functions

Static Public Attributes

Constructor & Destructor Documentation

Member Function Documentation

Member Data Documentation