coupling::configurations::ParticleInsertionConfiguration Class Reference

configuration for particle insertion algorithm (e.g.: USHER). More...

#include <ParticleInsertionConfiguration.h>

Inheritance diagram for coupling::configurations::ParticleInsertionConfiguration:

Collaboration diagram for coupling::configurations::ParticleInsertionConfiguration:

Public Types
enum	ParticleInsertionType { USHER = 0 , NO_INSERTION = 1 }

Public Member Functions
	ParticleInsertionConfiguration ()
virtual	~ParticleInsertionConfiguration ()
void	parseSubtag (tinyxml2::XMLElement *node)
std::string	getTag () const
bool	isValid () const
template<class LinkedCell, unsigned int dim>
coupling::ParticleInsertion< LinkedCell, dim > *	interpreteConfiguration (coupling::interface::MDSolverInterface< LinkedCell, dim > *const mdSolverInterface) const
ParticleInsertionType	getParticleInsertionType () const
Public Member Functions inherited from tarch::configuration::Configuration
virtual	~Configuration ()

Protected Member Functions
	ParticleInsertionConfiguration (unsigned int insertDeleteMassEveryTimestep, double rSigmaCoeff, double meanPotentialEnergyFactor, double uOverlapCoeff, double stepRefCoeff, unsigned int iterMax, unsigned int restartMax, double tolerance, double offsetFromOuterBoundary, ParticleInsertionType particleInsertionType)

Private Attributes
unsigned int	_insertDeleteMassEveryTimestep
double	_rSigmaCoeff
double	_meanPotentialEnergyFactor
double	_uOverlapCoeff
double	_stepRefCoeff
unsigned int	_iterMax
unsigned int	_restartMax
double	_tolerance
double	_offsetFromOuterBoundary
ParticleInsertionType	_particleInsertionType

Static Private Attributes
static const std::string	INSERT_DELETE_MASS_EVERY_TIMESTEP
static const std::string	RSIGMA_COEFF
static const std::string	MEAN_POTENTIAL_ENERGY_FACTOR
static const std::string	UOVERLAP_COEFF
static const std::string	STEPREF_COEFF
static const std::string	ITER_MAX
static const std::string	RESTART_MAX
static const std::string	TOLERANCE
static const std::string	OFFSET_FROM_OUTER_BOUNDARY

Detailed Description

configuration for particle insertion algorithm (e.g.: USHER).

configuration for particle insertion algorithm (e.g.: USHER). Derive from the class tarch::configuration::Configuration

Template Parameters

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

Author

Philipp Neumann

Member Enumeration Documentation

ParticleInsertionType

enum coupling::configurations::ParticleInsertionConfiguration::ParticleInsertionType

particle insertion types that are implemented.

Enumerator
USHER	Usher
NO_INSERTION	no particle insertion

Constructor & Destructor Documentation

ParticleInsertionConfiguration()

coupling::configurations::ParticleInsertionConfiguration::ParticleInsertionConfiguration ( )

inline

Constructor, initializes the class

~ParticleInsertionConfiguration()

virtual coupling::configurations::ParticleInsertionConfiguration::~ParticleInsertionConfiguration ( )

inlinevirtual

Destructor

Member Function Documentation

getParticleInsertionType()

ParticleInsertionType coupling::configurations::ParticleInsertionConfiguration::getParticleInsertionType ( ) const

inline

Returns the particle insertion type.

Returns

_particleInsertionType

getTag()

std::string coupling::configurations::ParticleInsertionConfiguration::getTag ( ) const

virtual

Returns name of xml tag that is associated to the configuration.

Returns

name of xml tag that is associated to the configuration

Implements tarch::configuration::Configuration.

interpreteConfiguration()

template<class LinkedCell, unsigned int dim>

coupling::ParticleInsertion< LinkedCell, dim > * coupling::configurations::ParticleInsertionConfiguration::interpreteConfiguration ( coupling::interface::MDSolverInterface< LinkedCell, dim > *const mdSolverInterface ) const

inline

Returns particle insertion config

Template Parameters

LinkedCell	type of the cell
dim	Number of dimensions; it can be 1, 2 or 3

Parameters

mdSolverInterface

Returns

particle insertion config

isValid()

bool coupling::configurations::ParticleInsertionConfiguration::isValid ( ) const

virtual

checks if the configuration is valid. This operation usually fails, if e.g. 1. parseSubtag() hasn't been called, i.e. configuration has not been used, or 2. parseSubtag() failed due to a wrong file. 3. If a tag ain't optional and parseSubtag() was not called (first case)

Returns

_isValid

Implements tarch::configuration::Configuration.

parseSubtag()

void coupling::configurations::ParticleInsertionConfiguration::parseSubtag ( tinyxml2::XMLElement * node )

virtual

parseSubtag

Parameters

node

Implements tarch::configuration::Configuration.

Member Data Documentation

_insertDeleteMassEveryTimestep

unsigned int coupling::configurations::ParticleInsertionConfiguration::_insertDeleteMassEveryTimestep

private

used to trigger mass insertion/deletion actions only every X time steps. For NoParticleInsertion, a value of 1 is used since this is irrelevant in this case. If the value is not specified in the configuration, a default value of 1 is used.

_iterMax

unsigned int coupling::configurations::ParticleInsertionConfiguration::_iterMax

private

maximum number of USHER iteration steps within one insertion cycle

_offsetFromOuterBoundary

double coupling::configurations::ParticleInsertionConfiguration::_offsetFromOuterBoundary

private

enables valid particle positions only if the particle is at least at this distance from an outer boundary. This is useful since open boundary forces are not considered in the current USHER implementation. Inserting a particle close to an outer open boundary may thus result in very strong forces and, thus, yield instabilities.

_particleInsertionType

ParticleInsertionType coupling::configurations::ParticleInsertionConfiguration::_particleInsertionType

private

type of particle insertion algorithm

_restartMax

unsigned int coupling::configurations::ParticleInsertionConfiguration::_restartMax

private

maximum number of USHER restarts, that is USHER insertion cycles

_rSigmaCoeff

double coupling::configurations::ParticleInsertionConfiguration::_rSigmaCoeff

private

r_sigma value. In the USHER paper, this value resembles the respective parameter for choosing the stepsize when two particles overlap. In the paper, it is stated that it should be close to unity (in sigma units; the parameter here is also used in sigma units of the respective molecules) and is chosen to be 0.9. If the parameter is not defined in the config, _rSigmaCoeff is also set to 0.9.

_stepRefCoeff

double coupling::configurations::ParticleInsertionConfiguration::_stepRefCoeff

private

coefficient determining a reference step size when stepping towards the right energy level. From the USHER paper (Usher - An algorithm for particle insertion in dense fluids), this coefficient is optimally chosen to be 0.1 (in sigma units; this configuration also determines this parameter in sigma units). Thus, the parameter is set to 0.1, if it is not defined within the configuration.

_tolerance

double coupling::configurations::ParticleInsertionConfiguration::_tolerance

private

tolerance for USHER stopping criterion. If this is not specified, we set it to _meanPotentialEnergyFactor*2.0.

_uOverlapCoeff

double coupling::configurations::ParticleInsertionConfiguration::_uOverlapCoeff

private

overlap energy. If not defined in the config, this value is set to 10^4. It is typically given in units of epsilon (energy parameter of the LJ fluid).

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

• coupling/configurations/ParticleInsertionConfiguration.h