#include <AveragingVessel.h>

Inheritance diagram for PLMD::vesselbase::AveragingVessel:

[legend]

Public Member Functions
	AveragingVessel (const vesselbase::VesselOptions &)
	Constructor. More...

virtual void	finish (const std::vector< double > &)
	Copy data from an accumulated buffer into the grid. More...

bool	wasreset () const
	Was the grid cleared on the last step. More...

virtual void	clear ()
	Clear all the data stored on the grid. More...

virtual void	reset ()
	Reset the grid so that it is cleared at start of next time it is calculated. More...

void	setNorm (const double &snorm)
	Functions for dealing with normalisation constant. More...

double	getNorm () const

bool	applyForce (std::vector< double > &forces)
	Retrieve the forces on the quantities in the vessel. More...

std::string	getName () const
	Return the name. More...

std::string	getLabel () const
	Return the label. More...

void	checkRead ()
	Check that readin was fine. More...

virtual std::string	description ()=0
	Return a description of the vessel contents. More...

virtual void	setBufferStart (unsigned &start)
	Set the start of the buffer. More...

virtual void	prepare ()
	Do something before the loop. More...

virtual MultiValue &	transformDerivatives (const unsigned &current, MultiValue &myvals, MultiValue &bvals)
	This is replaced in bridges so we can transform the derivatives. More...

virtual void	calculate (const unsigned &current, MultiValue &myvals, std::vector< double > &buffer, std::vector< unsigned > &der_list) const =0
	Calculate the part of the vessel that is done in the loop. More...

virtual void	resize ()=0
	Reset the size of the buffers. More...

Static Public Member Functions
static void	registerKeywords (Keywords &keys)
	keywords More...

static std::string	transformName (const std::string &name)
	Convert the name to the label of the component. More...

Public Attributes
Log &	log
	Reference to the log on which to output details. More...

Protected Member Functions
void	setDataSize (const unsigned &size)
	Set the size of the data vector. More...

void	setDataElement (const unsigned &myelem, const double &value)
	Set an element of the data array. More...

void	addDataElement (const unsigned &myelem, const double &value)
	Add some value to an element of the data array. More...

double	getDataElement (const unsigned &myelem) const
	Get the value of one of the data element. More...

bool	noAverage () const
	Are we averaging the data. More...

int	getNumericalLabel () const
	Return the numerical label. More...

void	error (const std::string &errmsg)
	Report an error. More...

template<class T >
void	parse (const std::string &key, T &t)
	Parse something from the input. More...

template<class T >
void	parseVector (const std::string &key, std::vector< T > &t)
	Parse one keyword as std::vector. More...

void	parseFlag (const std::string &key, bool &t)
	Parse one keyword as boolean flag. More...

std::string	getAllInput ()
	This returns the whole input line (it is used for less_than/more_than/between) More...

ActionWithVessel *	getAction () const
	Return a pointer to the action we are working in. More...

double	getTolerance () const
	Return the value of the tolerance. More...

double	getNLTolerance () const
	Return the value of the neighbor list tolerance. More...

void	resizeBuffer (const unsigned &n)
	Set the size of the data buffer. More...

Protected Attributes
unsigned	bufstart
	The start of this Vessel's buffer in buffer in the underlying ActionWithVessel. More...

Communicator &	comm
	A copy of the communicator. More...

Private Attributes
bool	wascleared
	The grid was recently cleared and bounds can be set. More...

bool	unormalised
	Are we outputting unormalised data. More...

std::vector< double >	data
	The data that is being averaged. More...

Constructor & Destructor Documentation

◆ AveragingVessel()

PLMD::vesselbase::AveragingVessel::AveragingVessel ( const vesselbase::VesselOptions & vo )

explicit

Constructor.

Member Function Documentation

◆ addDataElement()

void PLMD::vesselbase::AveragingVessel::addDataElement	(	const unsigned &	myelem,
		const double &	value
	)

inlineprotected

Add some value to an element of the data array.

◆ applyForce()

bool PLMD::vesselbase::AveragingVessel::applyForce ( std::vector< double > & forces )

inlinevirtual

Retrieve the forces on the quantities in the vessel.

Implements PLMD::vesselbase::Vessel.

◆ calculate()

virtual void PLMD::vesselbase::Vessel::calculate	(	const unsigned &	current,
		MultiValue &	myvals,
		std::vector< double > &	buffer,
		std::vector< unsigned > &	der_list
	)		const

pure virtualinherited

Calculate the part of the vessel that is done in the loop.

Implemented in PLMD::gridtools::GridVessel, PLMD::vesselbase::StoreDataVessel, PLMD::vesselbase::BridgeVessel, PLMD::vesselbase::FunctionVessel, PLMD::gridtools::HistogramOnGrid, PLMD::crystallization::GradientVessel, PLMD::vesselbase::OrderingVessel, PLMD::vesselbase::ShortcutVessel, PLMD::analysis::AverageVessel, PLMD::crystallization::VectorMean, PLMD::crystallization::VectorSum, and PLMD::mapping::SpathVessel.

◆ checkRead()

void PLMD::vesselbase::Vessel::checkRead ( )

inherited

Check that readin was fine.

◆ clear()

void PLMD::vesselbase::AveragingVessel::clear ( )

virtual

Clear all the data stored on the grid.

◆ description()

virtual std::string PLMD::vesselbase::Vessel::description ( )

pure virtualinherited

Return a description of the vessel contents.

Implemented in PLMD::vesselbase::StoreDataVessel, PLMD::gridtools::GridVessel, PLMD::vesselbase::BridgeVessel, PLMD::vesselbase::ValueVessel, PLMD::analysis::AverageVessel, PLMD::vesselbase::Moments, and PLMD::vesselbase::ShortcutVessel.

◆ error()

void PLMD::vesselbase::Vessel::error ( const std::string & errmsg )

protectedinherited

Report an error.

◆ finish()

void PLMD::vesselbase::AveragingVessel::finish ( const std::vector< double > & buffer )

virtual

Copy data from an accumulated buffer into the grid.

Implements PLMD::vesselbase::Vessel.

Reimplemented in PLMD::gridtools::HistogramOnGrid.

◆ getAction()

ActionWithVessel * PLMD::vesselbase::Vessel::getAction ( ) const

inlineprotectedinherited

Return a pointer to the action we are working in.

◆ getAllInput()

std::string PLMD::vesselbase::Vessel::getAllInput ( )

protectedinherited

This returns the whole input line (it is used for less_than/more_than/between)

◆ getDataElement()

double PLMD::vesselbase::AveragingVessel::getDataElement ( const unsigned & myelem ) const

inlineprotected

Get the value of one of the data element.

◆ getLabel()

std::string PLMD::vesselbase::Vessel::getLabel ( ) const

inherited

Return the label.

◆ getName()

std::string PLMD::vesselbase::Vessel::getName ( ) const

inherited

Return the name.

◆ getNLTolerance()

double PLMD::vesselbase::Vessel::getNLTolerance ( ) const

inlineprotectedinherited

Return the value of the neighbor list tolerance.

◆ getNorm()

double PLMD::vesselbase::AveragingVessel::getNorm ( ) const

inline

◆ getNumericalLabel()

int PLMD::vesselbase::Vessel::getNumericalLabel ( ) const

inlineprotectedinherited

Return the numerical label.

◆ getTolerance()

double PLMD::vesselbase::Vessel::getTolerance ( ) const

inlineprotectedinherited

Return the value of the tolerance.

◆ noAverage()

bool PLMD::vesselbase::AveragingVessel::noAverage ( ) const

inlineprotected

Are we averaging the data.

◆ parse()

template<class T >

void PLMD::vesselbase::Vessel::parse	(	const std::string &	key,
		T &	t
	)

protectedinherited

Parse something from the input.

◆ parseFlag()

void PLMD::vesselbase::Vessel::parseFlag	(	const std::string &	key,
		bool &	t
	)

protectedinherited

Parse one keyword as boolean flag.

◆ parseVector()

template<class T >

void PLMD::vesselbase::Vessel::parseVector	(	const std::string &	key,
		std::vector< T > &	t
	)

protectedinherited

Parse one keyword as std::vector.

◆ prepare()

virtual void PLMD::vesselbase::Vessel::prepare ( )

inlinevirtualinherited

Do something before the loop.

Reimplemented in PLMD::vesselbase::BridgeVessel, and PLMD::mapping::SpathVessel.

◆ registerKeywords()

void PLMD::vesselbase::AveragingVessel::registerKeywords ( Keywords & keys )

static

keywords

◆ reset()

void PLMD::vesselbase::AveragingVessel::reset ( )

virtual

Reset the grid so that it is cleared at start of next time it is calculated.

◆ resize()

virtual void PLMD::vesselbase::Vessel::resize ( )

pure virtualinherited

Reset the size of the buffers.

Implemented in PLMD::vesselbase::StoreDataVessel, PLMD::gridtools::GridVessel, PLMD::vesselbase::FunctionVessel, PLMD::vesselbase::BridgeVessel, PLMD::crystallization::GradientVessel, PLMD::vesselbase::Moments, PLMD::vesselbase::OrderingVessel, PLMD::vesselbase::ShortcutVessel, PLMD::analysis::AverageVessel, PLMD::crystallization::VectorMean, and PLMD::crystallization::VectorSum.

◆ resizeBuffer()

void PLMD::vesselbase::Vessel::resizeBuffer ( const unsigned & n )

inlineprotectedinherited

Set the size of the data buffer.

◆ setBufferStart()

void PLMD::vesselbase::Vessel::setBufferStart ( unsigned & start )

inlinevirtualinherited

Set the start of the buffer.

Reimplemented in PLMD::vesselbase::BridgeVessel.

◆ setDataElement()

void PLMD::vesselbase::AveragingVessel::setDataElement	(	const unsigned &	myelem,
		const double &	value
	)

inlineprotected

Set an element of the data array.

◆ setDataSize()

void PLMD::vesselbase::AveragingVessel::setDataSize ( const unsigned & size )

protected

Set the size of the data vector.

◆ setNorm()

void PLMD::vesselbase::AveragingVessel::setNorm ( const double & snorm )

inline

Functions for dealing with normalisation constant.

◆ transformDerivatives()

MultiValue & PLMD::vesselbase::Vessel::transformDerivatives	(	const unsigned &	current,
		MultiValue &	myvals,
		MultiValue &	bvals
	)

inlinevirtualinherited

This is replaced in bridges so we can transform the derivatives.

Reimplemented in PLMD::vesselbase::BridgeVessel.

◆ transformName()

std::string PLMD::vesselbase::Vessel::transformName ( const std::string & name )

staticinherited

Convert the name to the label of the component.

◆ wasreset()

bool PLMD::vesselbase::AveragingVessel::wasreset ( ) const

Was the grid cleared on the last step.

Member Data Documentation

◆ bufstart

unsigned PLMD::vesselbase::Vessel::bufstart

protectedinherited

The start of this Vessel's buffer in buffer in the underlying ActionWithVessel.

◆ comm

Communicator& PLMD::vesselbase::Vessel::comm

protectedinherited

A copy of the communicator.

◆ data

std::vector<double> PLMD::vesselbase::AveragingVessel::data

private

The data that is being averaged.

◆ log

Log& PLMD::vesselbase::Vessel::log

inherited

Reference to the log on which to output details.

◆ unormalised

bool PLMD::vesselbase::AveragingVessel::unormalised

private

Are we outputting unormalised data.

◆ wascleared

bool PLMD::vesselbase::AveragingVessel::wascleared

private

The grid was recently cleared and bounds can be set.

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

vesselbase/AveragingVessel.h
vesselbase/AveragingVessel.cpp

Public Member Functions

Static Public Member Functions

Public Attributes

Protected Member Functions

Protected Attributes

Private Attributes

Constructor & Destructor Documentation

◆ AveragingVessel()

Member Function Documentation

◆ addDataElement()

◆ applyForce()

◆ calculate()

◆ checkRead()

◆ clear()

◆ description()

◆ error()

◆ finish()

◆ getAction()

◆ getAllInput()

◆ getDataElement()

◆ getLabel()

◆ getName()

◆ getNLTolerance()

◆ getNorm()

◆ getNumericalLabel()

◆ getTolerance()

◆ noAverage()

◆ parse()

◆ parseFlag()

◆ parseVector()

◆ prepare()

◆ registerKeywords()

◆ reset()

◆ resize()

◆ resizeBuffer()

◆ setBufferStart()

◆ setDataElement()

◆ setDataSize()

◆ setNorm()

◆ transformDerivatives()

◆ transformName()

◆ wasreset()

Member Data Documentation

◆ bufstart

◆ comm

◆ data

◆ log

◆ unormalised

◆ wascleared