coupling::UsherParticleInsertion< LinkedCell, dim >::UsherParams Class Reference

collects all the parameters necessary for the Usher algorithm More...

#include <UsherParticleInsertion.h>

Public Member Functions
	UsherParams (double rSigmaCoeff, double meanPotentialEnergyFactor, double uOverlapCoeff, double stepRefCoeff, unsigned int iterMax, unsigned int restartMax, double tolerance, double offsetFromOuterBoundary)
	a simple destructor
	~UsherParams ()
	a dummy destructor
double	getStepRef (double numberDensity, double sigma) const
	returns the maximal displacement parameter for the usher method, ref. figure 7 in the paper

Public Attributes
double	_rSigmaCoeff
double	_meanPotentialEnergyFactor
double	_uOverlapCoeff
double	_stepRefCoeff
unsigned int	_iterMax
unsigned int	_restartMax
double	_tolerance
double	_offsetFromOuterBoundary

Detailed Description

template<class LinkedCell, unsigned int dim>
class coupling::UsherParticleInsertion< LinkedCell, dim >::UsherParams

collects all the parameters necessary for the Usher algorithm

Author

Philipp Neumann

Member Function Documentation

getStepRef()

template<class LinkedCell, unsigned int dim>

double coupling::UsherParticleInsertion< LinkedCell, dim >::UsherParams::getStepRef ( double numberDensity, double sigma ) const

inline

returns the maximal displacement parameter for the usher method, ref. figure 7 in the paper

Returns

the maximal displacement

Member Data Documentation

_iterMax

template<class LinkedCell, unsigned int dim>

unsigned int coupling::UsherParticleInsertion< LinkedCell, dim >::UsherParams::_iterMax

maximal number of usher iterations per try

_meanPotentialEnergyFactor

template<class LinkedCell, unsigned int dim>

double coupling::UsherParticleInsertion< LinkedCell, dim >::UsherParams::_meanPotentialEnergyFactor

scales for the U_0 value of the Usher algorithm

_offsetFromOuterBoundary

template<class LinkedCell, unsigned int dim>

double coupling::UsherParticleInsertion< LinkedCell, dim >::UsherParams::_offsetFromOuterBoundary

offset of the md domain (difference between the left, lower, front corner to 0,0,0)

_restartMax

template<class LinkedCell, unsigned int dim>

unsigned int coupling::UsherParticleInsertion< LinkedCell, dim >::UsherParams::_restartMax

maximal number of usher restarts

_rSigmaCoeff

template<class LinkedCell, unsigned int dim>

double coupling::UsherParticleInsertion< LinkedCell, dim >::UsherParams::_rSigmaCoeff

coefficient to adapt r_sigma (see Usher algorithm for details,), r_sigma = sigma * rSigmaCoeff

_stepRefCoeff

template<class LinkedCell, unsigned int dim>

double coupling::UsherParticleInsertion< LinkedCell, dim >::UsherParams::_stepRefCoeff

the maximal displacment

_tolerance

template<class LinkedCell, unsigned int dim>

double coupling::UsherParticleInsertion< LinkedCell, dim >::UsherParams::_tolerance

sets the tolerance, between the reached energy level and the goal energy level

_uOverlapCoeff

template<class LinkedCell, unsigned int dim>

double coupling::UsherParticleInsertion< LinkedCell, dim >::UsherParams::_uOverlapCoeff

scales the overlap energy U_ovlp (refers to the Usher algorithm)

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

• coupling/UsherParticleInsertion.h