coupling::datastructures::Molecule< dim > Class Template Reference

molecule representation for coupling component. Dericed from the class coupling::interface::Molecule More...

#include <Molecule.h>

Inheritance diagram for coupling::datastructures::Molecule< dim >:

Collaboration diagram for coupling::datastructures::Molecule< dim >:

Public Member Functions
	Molecule (const tarch::la::Vector< dim, double > &position, const tarch::la::Vector< dim, double > &velocity, const tarch::la::Vector< dim, double > &force, const double &potentialEnergy)
virtual	~Molecule ()
tarch::la::Vector< dim, double >	getVelocity () const
void	setVelocity (const tarch::la::Vector< dim, double > &velocity)
tarch::la::Vector< dim, double >	getPosition () const
void	setPosition (const tarch::la::Vector< dim, double > &position)
void	setForce (const tarch::la::Vector< dim, double > &force)
tarch::la::Vector< dim, double >	getForce () const
double	getPotentialEnergy () const
void	setPotentialEnergy (const double &potentialEnergy)

Private Attributes
tarch::la::Vector< dim, double >	_position
tarch::la::Vector< dim, double >	_velocity
tarch::la::Vector< dim, double >	_force
double	_potentialEnergy

Detailed Description

template<unsigned int dim>
class coupling::datastructures::Molecule< dim >

molecule representation for coupling component. Dericed from the class coupling::interface::Molecule

Template Parameters

dim	Number of dimensions; it can be 1, 2 or 3

Author

Philipp Neumann

Constructor & Destructor Documentation

Molecule()

template<unsigned int dim>

coupling::datastructures::Molecule< dim >::Molecule ( const tarch::la::Vector< dim, double > & position, const tarch::la::Vector< dim, double > & velocity, const tarch::la::Vector< dim, double > & force, const double & potentialEnergy )

inline

Constructor: initialises the molecule;

Parameters

position
velocity
force
potentialEnergy

~Molecule()

template<unsigned int dim>

virtual coupling::datastructures::Molecule< dim >::~Molecule ( )

inlinevirtual

Destructor

Reimplemented from coupling::interface::Molecule< dim >.

Member Function Documentation

getForce()

template<unsigned int dim>

tarch::la::Vector< dim, double > coupling::datastructures::Molecule< dim >::getForce ( ) const

inlinevirtual

returns the force of the molecule

Returns

_force Force

Implements coupling::interface::Molecule< dim >.

getPosition()

template<unsigned int dim>

tarch::la::Vector< dim, double > coupling::datastructures::Molecule< dim >::getPosition ( ) const

inlinevirtual

returns the velocity of the molecule

Returns

_position Position

Implements coupling::interface::Molecule< dim >.

getPotentialEnergy()

template<unsigned int dim>

double coupling::datastructures::Molecule< dim >::getPotentialEnergy ( ) const

inlinevirtual

returns potential energy of the molecule

Returns

_potentialEnergy Potential energy of the molecule

Implements coupling::interface::Molecule< dim >.

getVelocity()

template<unsigned int dim>

tarch::la::Vector< dim, double > coupling::datastructures::Molecule< dim >::getVelocity ( ) const

inlinevirtual

returns the velocity of the molecule

Returns

_velocity Velocity

Implements coupling::interface::Molecule< dim >.

setForce()

template<unsigned int dim>

void coupling::datastructures::Molecule< dim >::setForce ( const tarch::la::Vector< dim, double > & force )

inlinevirtual

sets the force acting on this molecule. This function is called in the USHER scheme so far only if the force of a newly created molecule should be set

Parameters

force

Force

Todo

Philipp When the force should be set? when not? you need to implement this function.

Implements coupling::interface::Molecule< dim >.

setPosition()

template<unsigned int dim>

void coupling::datastructures::Molecule< dim >::setPosition ( const tarch::la::Vector< dim, double > & position )

inlinevirtual

sets the velocity of the molecule

Parameters

position

Position

Implements coupling::interface::Molecule< dim >.

setPotentialEnergy()

template<unsigned int dim>

void coupling::datastructures::Molecule< dim >::setPotentialEnergy ( const double & potentialEnergy )

inlinevirtual

sets potential energy of the molecule

Parameters

_potentialEnergy

Potential energy of the molecule

Implements coupling::interface::Molecule< dim >.

setVelocity()

template<unsigned int dim>

void coupling::datastructures::Molecule< dim >::setVelocity ( const tarch::la::Vector< dim, double > & velocity )

inlinevirtual

sets the velocity of the molecule

Parameters

velocity

Velocity

Implements coupling::interface::Molecule< dim >.

Member Data Documentation

_force

template<unsigned int dim>

tarch::la::Vector<dim, double> coupling::datastructures::Molecule< dim >::_force

private

Force vector of the molecule

_position

template<unsigned int dim>

tarch::la::Vector<dim, double> coupling::datastructures::Molecule< dim >::_position

private

Position of the molecule

_potentialEnergy

template<unsigned int dim>

double coupling::datastructures::Molecule< dim >::_potentialEnergy

private

Potential energy of the molecule

_velocity

template<unsigned int dim>

tarch::la::Vector<dim, double> coupling::datastructures::Molecule< dim >::_velocity

private

Velocity vector of the molecule

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

• coupling/datastructures/Molecule.h