GhostAtoms Class Reference

#include <GhostAtoms.h>

Inheritance diagram for GhostAtoms:

Public Member Functions
	GhostAtoms (const Vec *pos, int nAtoms, SuperCell *superCell)
virtual	~GhostAtoms ()
GhostPotential *	GetGhostPotential ()
void	SetGhostPotential (GhostPotential *g)
int	GetNumberOfGhosts () const
void	SetNumberOfGhosts (int g)
Public Member Functions inherited from Atoms
	Atoms (const Vec *p, int n, SuperCell *s)
	Construct Atoms from array of positions, number of elements and a SuperCell.
virtual	~Atoms ()
	Deletes the atoms. Does not delete Potential or SuperCell.
virtual SuperCell *	GetSuperCell () const
	Return a pointer to the SuperCell object.
virtual const Vec *	GetUnitCell () const
	Return the unitcell vectors.
virtual void	SetUnitCell (const Vec newbasis[3], bool fix)
	Set a new unit cell, rescaling the positions unless fix is true.
virtual void	SetCalculator (AsapPotential *potential)
	Set a Potential. An eventual old Potential is not deallocated.
AsapPotential *	GetPotential () const
	Get a pointer to the Potential.
void	MarkChanged ()
	Update the change pointer.
int	GetChangeCounter () const
	Get the change counter.
virtual void	SetCartesianPositions (const Vec *p)
	Set the Cartesian positions.
virtual void	GetCartesianPositions (Vec *p) const
	Return a copy of the Cartesian positions.
virtual const Vec *	GetCartesianPositions () const
	Return a const pointer to the Cartesian positions.
Vec *	GetPositionsPtr ()
	Return a non-const pointer to the Cartesian positions. DANGEROUS!
virtual void	GetUnwrappedPositions (vector< Vec > &p) const
	Return the positions, hiding that they may have been wrapped due to the boundary conditions.
virtual void	SetUnwrappedPositions (const Vec *p)
	Set the positions from an array of positions not taking any wrapping into account.
virtual void	NormalizeDifferences (Vec *diff) const
	Apply periodic boundary conditions to differences in positions.
virtual void	NormalizeDifference (Vec &diff) const
	Apply periodic boundary conditions to difference in positions.
virtual void	NormalizePositions ()
	Apply periodic boundary conditions to the positions.
virtual void	NormalizePosition (Vec &pos) const
	Normalize a position which is not owned by the atoms.
virtual void	NormalizePosition (Vec &pos, Vec &scaled_translation) const
	Normalize a position which is not owned by the atoms.
virtual void	ReNormalizePosition (Vec &pos, Vec &scaled_translation) const
	Repeat a normalization. See NormalizePosition(a,b).
virtual void	SetAtomicNumbers (const int *z)
	Set the atomic numbers. Should be done right after construction.
virtual const int *	GetAtomicNumbers () const
	Return a const pointer to the atomic numbers.
int *	GetAtomicNumbersPtr ()
	Return a non-const pointer to the atomic numbers. DANGEROUS!
virtual void	GetListOfElements (set< int > &elements) const
	Get a set of all elements present in the simulations.
void	SetNumberOfImages (int i)
	Set the number of images. Used by the neighbor list.
int	GetNumberOfImages () const
	Get the number of images. Used by the neighbor list.
virtual int	GetNumberOfAtoms () const
	Get the number of atoms (including nodes in a QC simulation).
int	GetNumberOfRealAtoms () const
	Get the number of atoms (excluding nodes in a QC simulation).
virtual void	SetNumberOfAtoms (int n)
	Change the number of atoms.

Private Attributes
GhostPotential *	ghostPotential
int	nGhosts

Additional Inherited Members
Protected Attributes inherited from Atoms
AsapPotential *	potential
	A pointer to the potential.
SuperCell *	superCell
	A pointer to the supercell.
vector< Vec >	positions
	Contains the Cartesian positions.
vector< Vec >	pos_translations
	Translations applied to the positions to conform with the periodic boundary conditions.
vector< int >	types
	Contains the atomic numbers.
int	nAtoms
	The number of atoms in the list.
int	nImages
	The number of image atoms used by NeighborList.
int	counter
	Used to track changes.

Detailed Description

Definition at line 10 of file GhostAtoms.h.

Constructor & Destructor Documentation

GhostAtoms()

GhostAtoms::GhostAtoms	(	const Vec *	pos,
		int	nAtoms,
		SuperCell *	superCell )

~GhostAtoms()

virtual GhostAtoms::~GhostAtoms ( )

inlinevirtual

Definition at line 13 of file GhostAtoms.h.

{}

Member Function Documentation

GetGhostPotential()

GhostPotential * GhostAtoms::GetGhostPotential ( )

inline

Definition at line 14 of file GhostAtoms.h.

{ return ghostPotential; }

GetNumberOfGhosts()

int GhostAtoms::GetNumberOfGhosts ( ) const

inline

Definition at line 16 of file GhostAtoms.h.

{ return nGhosts; }

SetGhostPotential()

void GhostAtoms::SetGhostPotential ( GhostPotential * g )

inline

Definition at line 15 of file GhostAtoms.h.

{ ghostPotential = g; }

SetNumberOfGhosts()

void GhostAtoms::SetNumberOfGhosts

(

int

g

)

Member Data Documentation

ghostPotential

GhostPotential* GhostAtoms::ghostPotential

private

Definition at line 20 of file GhostAtoms.h.

nGhosts

int GhostAtoms::nGhosts

private

Definition at line 21 of file GhostAtoms.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/GhostAtoms.h