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

carries out velocity relaxation (similar to the SetMomentumMapping procedure). More...

#include <VelocityGradientRelaxation.h>

Inheritance diagram for coupling::VelocityGradientRelaxation< LinkedCell, dim >:

Collaboration diagram for coupling::VelocityGradientRelaxation< LinkedCell, dim >:

Public Member Functions
	VelocityGradientRelaxation (double relaxationParam, coupling::interface::MDSolverInterface< LinkedCell, dim > *const mdSolverInterface, const coupling::datastructures::CouplingCellWithLinkedCells< LinkedCell, dim > *const couplingCells)
	a simple constructor
virtual	~VelocityGradientRelaxation ()
	a dummy destructor
unsigned int	getTimeIntervalPerMomentumInsertion () const override
	returns the time step interval for the momentum insertion, always one for this method
void	insertMomentum (coupling::datastructures::CouplingCellWithLinkedCells< LinkedCell, dim > &cell, I02 idx) const override
	insertes the momentum to the cells according to the params and velocity gradient relaxation method
Public Member Functions inherited from coupling::MomentumInsertion< LinkedCell, dim >
	MomentumInsertion (coupling::interface::MDSolverInterface< LinkedCell, dim > *const mdSolverInterface)
	a simple constructor
virtual	~MomentumInsertion ()
	a simple destructor

Protected Attributes
const coupling::datastructures::CouplingCellWithLinkedCells< LinkedCell, dim > *const	_couplingCells
const double	_relaxationParam
Protected Attributes inherited from coupling::MomentumInsertion< LinkedCell, dim >
coupling::interface::MDSolverInterface< LinkedCell, dim > *const	_mdSolverInterface

Detailed Description

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

carries out velocity relaxation (similar to the SetMomentumMapping procedure).

Carries out velocity relaxation (similar to the SetMomentumMapping procedure). In this particular case, however, the velocity is relaxed within a one cell-wide strip around the molecular domain. For this purpose, the velocity that shall be imposed in average in the cells that are within a three cell-wide strip need to be known and stored in the microscopicMomentum-buffers (2 cells overlap with the MD simulation, and 1 more (ghost) cell layer surrounding the MD domain). The procedure then only considers molecules that are located between the midpoints of the cells which are in the two cell-wide boundary strip. For all these molecules, a second-order interpolation of the average velocity at their respective position is carried out and the molecules are then relaxed towards this particular velocity.

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

VelocityGradientRelaxation()

template<class LinkedCell, unsigned int dim>

coupling::VelocityGradientRelaxation< LinkedCell, dim >::VelocityGradientRelaxation ( double relaxationParam, coupling::interface::MDSolverInterface< LinkedCell, dim > *const mdSolverInterface, const coupling::datastructures::CouplingCellWithLinkedCells< LinkedCell, dim > *const couplingCells )

inline

a simple constructor

Parameters

relaxationParam	defines the strength of the relaxation; 1 means the molecules velocity is set to the new velocity; O.5 -> the velocity will be set to the avaerage of the old and the new velocity
mdSolverInterface	interface for the md solver
couplingCells	the coupling cells to apply the velocity gradient relaxation

Member Function Documentation

getTimeIntervalPerMomentumInsertion()

template<class LinkedCell, unsigned int dim>

unsigned int coupling::VelocityGradientRelaxation< LinkedCell, dim >::getTimeIntervalPerMomentumInsertion ( ) const

inlineoverridevirtual

returns the time step interval for the momentum insertion, always one for this method

Returns

the time step interval for momentum insertion

Implements coupling::MomentumInsertion< LinkedCell, dim >.

insertMomentum()

template<class LinkedCell, unsigned int dim>

void coupling::VelocityGradientRelaxation< LinkedCell, dim >::insertMomentum ( coupling::datastructures::CouplingCellWithLinkedCells< LinkedCell, dim > & cell, I02 idx ) const

inlineoverridevirtual

insertes the momentum to the cells according to the params and velocity gradient relaxation method

This method does not conserve the kinetic energy of the respective coupling cell. To conserve the energy as well, see the description of MomentumController on details how to do that.

Parameters

cell	the coupling cell to insert momentum to
idx	the coupling cell's index

Implements coupling::MomentumInsertion< LinkedCell, dim >.

Reimplemented in coupling::VelocityGradientRelaxationTopOnly< LinkedCell, dim >.

Member Data Documentation

_couplingCells

template<class LinkedCell, unsigned int dim>

const coupling::datastructures::CouplingCellWithLinkedCells<LinkedCell, dim>* const coupling::VelocityGradientRelaxation< LinkedCell, dim >::_couplingCells

protected

the coupling cells to apply the velocity gradient relaxation

_relaxationParam

template<class LinkedCell, unsigned int dim>

const double coupling::VelocityGradientRelaxation< LinkedCell, dim >::_relaxationParam

protected

defines the strength of the relaxation; 1 means the molecules velocity is set to the new velocity; O.5 -> the velocity will be set to the avaerage of the old and the new velocity

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

• coupling/VelocityGradientRelaxation.h