coupling::KineticEnergyController< LinkedCell, dim > Class Template Reference

controles and regulates the kinetic energy of the MD system. More...

#include <KineticEnergyController.h>

Public Member Functions
	KineticEnergyController (coupling::interface::MDSolverInterface< LinkedCell, dim > *const mdSolverInterface)
	a simple constructor
	~KineticEnergyController ()
	a simple destructor
double	computeKineticEnergy (coupling::datastructures::CouplingCellWithLinkedCells< LinkedCell, dim > &cell) const
	computes and returns the kinetic energy within a coupling cell
double	computeTemperature (coupling::datastructures::CouplingCellWithLinkedCells< LinkedCell, dim > &cell) const
	computes and returns the temperature within a coupling cell
void	setKineticEnergy (coupling::datastructures::CouplingCellWithLinkedCells< LinkedCell, dim > &cell, const double &kineticEnergy) const
	sets the kinetic energy within a coupling cell to the input value.
void	setTemperature (coupling::datastructures::CouplingCellWithLinkedCells< LinkedCell, dim > &cell, const double &temperature) const
	sets the temperature within the cell to 'temperature'.

Private Attributes
coupling::interface::MDSolverInterface< LinkedCell, dim > *const	_mdSolverInterface

Detailed Description

template<class LinkedCell, unsigned int dim>
class coupling::KineticEnergyController< LinkedCell, dim >

controles and regulates the kinetic energy of the MD system.

Author

Philipp Neumann

Template Parameters

LinkedCell	the LinkedCell class is given by the implementation of linked cells in the molecular dynamics simulation
dim	refers to the spacial dimension of the simulation, can be 1, 2, or 3

Constructor & Destructor Documentation

KineticEnergyController()

template<class LinkedCell, unsigned int dim>

coupling::KineticEnergyController< LinkedCell, dim >::KineticEnergyController ( coupling::interface::MDSolverInterface< LinkedCell, dim > *const mdSolverInterface )

inline

a simple constructor

Parameters

mdSolverInterface

interface to the md solver

Member Function Documentation

computeKineticEnergy()

template<class LinkedCell, unsigned int dim>

double coupling::KineticEnergyController< LinkedCell, dim >::computeKineticEnergy ( coupling::datastructures::CouplingCellWithLinkedCells< LinkedCell, dim > & cell ) const

inline

computes and returns the kinetic energy within a coupling cell

Parameters

cell	coupling cell to compute the kinetic energy for

Returns

the kinetic energy in the cell

computeTemperature()

template<class LinkedCell, unsigned int dim>

double coupling::KineticEnergyController< LinkedCell, dim >::computeTemperature ( coupling::datastructures::CouplingCellWithLinkedCells< LinkedCell, dim > & cell ) const

inline

computes and returns the temperature within a coupling cell

Parameters

cell	coupling cell to compute the temperature in

Returns

the temperature in the cell

setKineticEnergy()

template<class LinkedCell, unsigned int dim>

void coupling::KineticEnergyController< LinkedCell, dim >::setKineticEnergy ( coupling::datastructures::CouplingCellWithLinkedCells< LinkedCell, dim > & cell, const double & kineticEnergy ) const

inline

sets the kinetic energy within a coupling cell to the input value.

Therefore, the mean velocity is computed first. Afterwards the deviation from the mean velocity are rescaled such that momentum is conserved.

Parameters

cell	the coupling cell to set the kinetic energy in
kineticEnergy	the value the kinetic energy shall be set to

setTemperature()

template<class LinkedCell, unsigned int dim>

void coupling::KineticEnergyController< LinkedCell, dim >::setTemperature ( coupling::datastructures::CouplingCellWithLinkedCells< LinkedCell, dim > & cell, const double & temperature ) const

inline

sets the temperature within the cell to 'temperature'.

Here we just scale the deviation from the mean velocity accordingly, i.e. we set: v_molecule = v_mean + sqrt(temperature/current_temperature)*(v_molecule-v_mean)

Parameters

cell	the coupling cell the temperature shall be applied in
temperature	the value the temperature shall be set at

Member Data Documentation

_mdSolverInterface

template<class LinkedCell, unsigned int dim>

coupling::interface::MDSolverInterface<LinkedCell, dim>* const coupling::KineticEnergyController< LinkedCell, dim >::_mdSolverInterface

private

interface of the md solver

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

• coupling/KineticEnergyController.h