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

interface to access a single molecule in the MD simulation. More...

#include <Molecule.h>

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

Public Member Functions
virtual	~Molecule ()
virtual tarch::la::Vector< dim, double >	getVelocity () const =0
virtual void	setVelocity (const tarch::la::Vector< dim, double > &velocity)=0
virtual tarch::la::Vector< dim, double >	getPosition () const =0
virtual void	setPosition (const tarch::la::Vector< dim, double > &position)=0
virtual void	setForce (const tarch::la::Vector< dim, double > &force)=0
virtual tarch::la::Vector< dim, double >	getForce () const =0
virtual double	getPotentialEnergy () const =0
virtual void	setPotentialEnergy (const double &potentialEnergy)=0

Detailed Description

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

interface to access a single molecule in the MD simulation.

This class provides interface to access a single molecule in the MD simulation. The MaMiCo molecule in datastructures also inherits from this class.

Template Parameters

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

Author

Philipp Neumann

Constructor & Destructor Documentation

~Molecule()

template<unsigned int dim>

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

inlinevirtual

Destructor

Reimplemented in coupling::datastructures::Molecule< dim >.

Member Function Documentation

getForce()

template<unsigned int dim>

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

pure virtual

returns the force acting on this molecule.

See also

setForce

Implemented in coupling::datastructures::Molecule< dim >.

getPosition()

template<unsigned int dim>

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

pure virtual

returns the position of the molecule

Implemented in coupling::datastructures::Molecule< dim >.

getPotentialEnergy()

template<unsigned int dim>

virtual double coupling::interface::Molecule< dim >::getPotentialEnergy ( ) const

pure virtual

returns the potential energy of the molecule

Implemented in coupling::datastructures::Molecule< dim >.

getVelocity()

template<unsigned int dim>

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

pure virtual

returnsthe velocity of the molecule

Implemented in coupling::datastructures::Molecule< dim >.

setForce()

template<unsigned int dim>

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

pure virtual

sets the force acting on this molecule. This function is only called in the USHER scheme so far If you want to set the force of a newly created molecule, you need to implement this function.

Parameters

force

Implemented in coupling::datastructures::Molecule< dim >.

setPosition()

template<unsigned int dim>

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

pure virtual

sets the position of the molecule

Parameters

position

Implemented in coupling::datastructures::Molecule< dim >.

setPotentialEnergy()

template<unsigned int dim>

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

pure virtual

sets the potential energy of the molecule

Parameters

potentialEnergy

Implemented in coupling::datastructures::Molecule< dim >.

setVelocity()

template<unsigned int dim>

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

pure virtual

sets the velocity of the molecule

Parameters

velocity

Implemented in coupling::datastructures::Molecule< dim >.

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

• coupling/interface/Molecule.h