Atom Class Reference

The Atom class defines the type, position and other properties of an atom. More...

#include <atom.h>

Collaboration diagram for Atom:

Public Member Functions
	Atom ()
	Atom (const AtomType &atomType)
void	clearForcePotentialPressure ()
void	clearDisplacement ()
const Vector3 &	position () const
const Vector3 &	velocity () const
const Vector3 &	force () const
const Vector3 &	displacement () const
const AtomType &	type () const
double	potential () const
double	localPressure () const
int	cellID () const
int	id () const
double	mass () const
void	addLocalPressure (double pressure)
void	addForce (int component, double force)
void	setPosition (const Vector3 &position)
void	setVelocity (const Vector3 &velocity)
void	addForce (const Vector3 &force)
void	addPotential (double potential)
void	setCellID (int cellID)
void	addDisplacement (const Vector3 &displacement)
void	addDisplacement (double displacement, uint component)
void	setForce (const Vector3 &force)
void	clone (const Atom &other)
void	communicationClone (const Atom &other, const vector< AtomType > &moleculeSystem)
bool	isPositionFixed ()
void	setPositionFixed (bool fixed)
void	setID (int id)
const std::vector< std::pair < Atom *, Vector3 * > > &	neighborAtoms ()
void	clearNeighborAtoms ()
void	addNeighborAtom (Atom *neighborAtom, Vector3 *offsetVector)
void	setAtomType (const AtomType &atomType)

Protected Attributes
Vector3	m_position
Vector3	m_force
Vector3	m_velocity
Vector3	m_displacement
double	m_potential
double	m_localPressure
int	m_cellID
AtomType	m_atomType
bool	m_isPositionFixed
int	m_id
int	m_atomTypeIndex
std::vector< std::pair< Atom *, Vector3 * > >	m_neighborAtoms

Friends
class	TwoParticleForce

Detailed Description

The Atom class defines the type, position and other properties of an atom.

Constructor & Destructor Documentation

Atom::Atom ( )

inline

Atom::Atom ( const AtomType &  atomType)

inline

Member Function Documentation

void Atom::addDisplacement ( const Vector3 &  displacement)

inline

void Atom::addDisplacement ( double  displacement, uint  component  )

inline

void Atom::addForce ( int  component, double  force  )

inline

void Atom::addForce ( const Vector3 &  force)

inline

void Atom::addLocalPressure ( double  pressure)

inline

void Atom::addNeighborAtom	(	Atom *	neighborAtom,
		Vector3 *	offsetVector
	)

void Atom::addPotential ( double  potential)

inline

int Atom::cellID ( ) const

inline

void Atom::clearDisplacement ( )

inline

void Atom::clearForcePotentialPressure ( )

inline

void Atom::clearNeighborAtoms

(

)

void Atom::clone

(

const Atom &

other)

void Atom::communicationClone ( const Atom &  other, const vector< AtomType > &  moleculeSystem  )

inline

const Vector3 & Atom::displacement ( ) const

inline

const Vector3 & Atom::force ( ) const

inline

int Atom::id ( ) const

inline

bool Atom::isPositionFixed ( )

inline

double Atom::localPressure ( ) const

inline

double Atom::mass ( ) const

inline

const std::vector< std::pair< Atom *, Vector3 * > > & Atom::neighborAtoms

(

)

const Vector3 & Atom::position ( ) const

inline

double Atom::potential ( ) const

inline

void Atom::setAtomType

(

const AtomType &

atomType)

void Atom::setCellID ( int  cellID)

inline

void Atom::setForce ( const Vector3 &  force)

inline

void Atom::setID ( int  id)

inline

void Atom::setPosition ( const Vector3 &  position)

inline

void Atom::setPositionFixed ( bool  fixed)

inline

void Atom::setVelocity ( const Vector3 &  velocity)

inline

const AtomType & Atom::type ( ) const

inline

const Vector3 & Atom::velocity ( ) const

inline

Friends And Related Function Documentation

friend class TwoParticleForce

friend

Member Data Documentation

AtomType Atom::m_atomType

protected

int Atom::m_atomTypeIndex

protected

int Atom::m_cellID

protected

Vector3 Atom::m_displacement

protected

Vector3 Atom::m_force

protected

int Atom::m_id

protected

bool Atom::m_isPositionFixed

protected

double Atom::m_localPressure

protected

std::vector<std::pair<Atom *, Vector3 *> > Atom::m_neighborAtoms

protected

Vector3 Atom::m_position

protected

double Atom::m_potential

protected

Vector3 Atom::m_velocity

protected

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

• /home/svenni/Dropbox/projects/programming/emdee/emdee/src/libs/atom.h
• /home/svenni/Dropbox/projects/programming/emdee/emdee/src/libs/atom.cpp