Objects that inherit from FunctionVessel can be used (in tandem with PLMD::vesselbase::ActionWithVessel) to calculate functions of the form \(\prod_k H_k[ \sum_j \prod_i g_i(x) ]\). More...

#include <FunctionVessel.h>

Inheritance diagram for PLMD::vesselbase::FunctionVessel:

[legend]

Public Member Functions
	FunctionVessel (const VesselOptions &)
bool	applyForce (std::vector< double > &forces) override
	Retrieve the forces on the quantities in the vessel.
virtual double	calcTransform (const double &val, double &df) const
	Do any transformations of the value that are required.
void	calculate (const unsigned &current, MultiValue &myvals, std::vector< double > &buffer, std::vector< unsigned > &der_list) const override
	Do the calcualtion.
void	checkRead ()
	Check that readin was fine.
std::string	description () override
	Return a description of the vessel contents.
virtual double	finalTransform (const double &val, double &dv)
	Finish with any transforms required.
void	finish (const std::vector< double > &buffer) override
	Finish the calculation of the quantity.
Value *	getFinalValue () const
std::string	getLabel () const
	Return the label.
std::string	getName () const
	Return the name.
double	getOutputValue () const
virtual void	prepare ()
	Do something before the loop.
void	resize () override
	This does the resizing of the buffer.
virtual void	setBufferStart (unsigned &start)
	Set the start of the buffer.
virtual MultiValue &	transformDerivatives (const unsigned &current, MultiValue &myvals, MultiValue &bvals)
	This is replaced in bridges so we can transform the derivatives.
virtual std::string	value_descriptor ()=0

Static Public Member Functions
static void	registerKeywords (Keywords &keys)
static std::string	transformName (const std::string &name)
	Convert the name to the label of the component.

Protected Member Functions
void	error (const std::string &errmsg)
	Report an error.
ActionWithVessel *	getAction () const
	Return a pointer to the action we are working in.
std::string	getAllInput ()
	This returns the whole input line (it is used for less_than/more_than/between).
double	getNLTolerance () const
	Return the value of the neighbor list tolerance.
int	getNumericalLabel () const
	Return the numerical label.
unsigned	getSizeOfBuffer () const
	Return the size of the buffer.
double	getTolerance () const
	Return the value of the tolerance.
template<class T>
void	parse (const std::string &key, T &t)
	Parse something from the input.
void	parseFlag (const std::string &key, bool &t)
	Parse one keyword as boolean flag.
template<class T>
void	parseVector (const std::string &key, std::vector< T > &t)
	Parse one keyword as std::vector.
void	resizeBuffer (const unsigned &n)
	Set the size of the data buffer.
void	setOutputValue (const double &val)
	Set the final value.

Protected Attributes
unsigned	bufstart
	The start of this Vessel's buffer in buffer in the underlying ActionWithVessel.
bool	diffweight
	Are the derivatives differentiable.
unsigned	mycomp
	The component that is being averaged/accumulated whatever.
bool	norm
	Are we normalising by the weight.
bool	usetol
	Are we using the tolerance.

Private Attributes
ActionWithVessel *	action
	The action that this vessel is created within.
unsigned	bufsize
	The number of elements in this vessel's buffered data.
Value *	final_value
std::unique_ptr< Value >	final_value_ptr
bool	finished_read
	This just checks we have done checkRead.
const PLMD::Keywords &	keywords
	The keywords.
std::vector< std::string >	line
	Directive line.
std::string	mylabel
	The label for the vessel for referencing.
std::string	myname
	The keyword for the vessel in the input file.
const int	numlab
	The numerical label for this object.

Detailed Description

Objects that inherit from FunctionVessel can be used (in tandem with PLMD::vesselbase::ActionWithVessel) to calculate functions of the form \(\prod_k H_k[ \sum_j \prod_i g_i(x) ]\).

They should take in a series of values and return one single value.

Constructor & Destructor Documentation

◆ FunctionVessel()

PLMD::vesselbase::FunctionVessel::FunctionVessel ( const VesselOptions & da )

explicit

Member Function Documentation

◆ applyForce()

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

overridevirtualinherited

Retrieve the forces on the quantities in the vessel.

Implements PLMD::vesselbase::Vessel.

◆ calcTransform()

double PLMD::vesselbase::FunctionVessel::calcTransform	(	const double &	val,
		double &	df ) const

virtual

Do any transformations of the value that are required.

Reimplemented in PLMD::mapping::ZpathVessel, PLMD::vesselbase::AltMin, PLMD::vesselbase::Between, PLMD::vesselbase::LessThan, PLMD::vesselbase::Max, PLMD::vesselbase::Mean, PLMD::vesselbase::Min, PLMD::vesselbase::MoreThan, and PLMD::vesselbase::Sum.

◆ calculate()

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

overridevirtual

Do the calcualtion.

Implements PLMD::vesselbase::Vessel.

Reimplemented in PLMD::crystallization::GradientVessel, PLMD::crystallization::VectorMean, PLMD::crystallization::VectorSum, and PLMD::mapping::SpathVessel.

◆ checkRead()

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

inherited

Check that readin was fine.

◆ description()

std::string PLMD::vesselbase::ValueVessel::description ( )

overridevirtualinherited

Return a description of the vessel contents.

Implements PLMD::vesselbase::Vessel.

◆ error()

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

protectedinherited

Report an error.

◆ finalTransform()

double PLMD::vesselbase::FunctionVessel::finalTransform	(	const double &	val,
		double &	dv )

virtual

Finish with any transforms required.

Reimplemented in PLMD::mapping::ZpathVessel, PLMD::vesselbase::AltMin, PLMD::vesselbase::Max, and PLMD::vesselbase::Min.

◆ finish()

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

overridevirtual

Finish the calculation of the quantity.

Implements PLMD::vesselbase::Vessel.

Reimplemented in PLMD::crystallization::GradientVessel, PLMD::crystallization::VectorMean, and PLMD::crystallization::VectorSum.

◆ 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).

◆ getFinalValue()

Value * PLMD::vesselbase::ValueVessel::getFinalValue ( ) const

inlineinherited

◆ 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.

◆ getNumericalLabel()

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

inlineprotectedinherited

Return the numerical label.

◆ getOutputValue()

double PLMD::vesselbase::ValueVessel::getOutputValue ( ) const

inlineinherited

◆ getSizeOfBuffer()

unsigned PLMD::vesselbase::Vessel::getSizeOfBuffer ( ) const

inlineprotectedinherited

Return the size of the buffer.

◆ getTolerance()

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

inlineprotectedinherited

Return the value of the tolerance.

◆ 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::mapping::SpathVessel, and PLMD::vesselbase::BridgeVessel.

◆ registerKeywords()

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

static

◆ resize()

void PLMD::vesselbase::FunctionVessel::resize ( )

overridevirtual

This does the resizing of the buffer.

Implements PLMD::vesselbase::Vessel.

Reimplemented in PLMD::crystallization::GradientVessel, 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.

◆ setOutputValue()

void PLMD::vesselbase::ValueVessel::setOutputValue ( const double & val )

inlineprotectedinherited

Set the final value.

◆ 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.

◆ value_descriptor()

virtual std::string PLMD::vesselbase::ValueVessel::value_descriptor ( )

pure virtualinherited

Implemented in PLMD::crystallization::GradientVessel, PLMD::crystallization::VectorMean, PLMD::crystallization::VectorSum, PLMD::mapping::SpathVessel, PLMD::mapping::ZpathVessel, PLMD::vesselbase::AltMin, PLMD::vesselbase::Between, PLMD::vesselbase::Highest, PLMD::vesselbase::LessThan, PLMD::vesselbase::Lowest, PLMD::vesselbase::Max, PLMD::vesselbase::Mean, PLMD::vesselbase::Min, PLMD::vesselbase::MoreThan, and PLMD::vesselbase::Sum.

Member Data Documentation

◆ action

ActionWithVessel* PLMD::vesselbase::Vessel::action

privateinherited

The action that this vessel is created within.

◆ bufsize

unsigned PLMD::vesselbase::Vessel::bufsize

privateinherited

The number of elements in this vessel's buffered data.

◆ bufstart

unsigned PLMD::vesselbase::Vessel::bufstart

protectedinherited

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

◆ diffweight

bool PLMD::vesselbase::FunctionVessel::diffweight

protected

Are the derivatives differentiable.

◆ final_value

Value* PLMD::vesselbase::ValueVessel::final_value

privateinherited

◆ final_value_ptr

std::unique_ptr<Value> PLMD::vesselbase::ValueVessel::final_value_ptr

privateinherited

◆ finished_read

bool PLMD::vesselbase::Vessel::finished_read

privateinherited

This just checks we have done checkRead.

◆ keywords

const PLMD::Keywords& PLMD::vesselbase::Vessel::keywords

privateinherited

The keywords.

◆ line

std::vector<std::string> PLMD::vesselbase::Vessel::line

privateinherited

Directive line.

This line is progressively erased during vessel construction so as to check if all the present keywords are correct.

◆ mycomp

unsigned PLMD::vesselbase::ValueVessel::mycomp

protectedinherited

The component that is being averaged/accumulated whatever.

◆ mylabel

std::string PLMD::vesselbase::Vessel::mylabel

privateinherited

The label for the vessel for referencing.

◆ myname

std::string PLMD::vesselbase::Vessel::myname

privateinherited

The keyword for the vessel in the input file.

◆ norm

bool PLMD::vesselbase::FunctionVessel::norm

protected

Are we normalising by the weight.

◆ numlab

const int PLMD::vesselbase::Vessel::numlab

privateinherited

The numerical label for this object.

◆ usetol

bool PLMD::vesselbase::FunctionVessel::usetol

protected

Are we using the tolerance.

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

vesselbase/FunctionVessel.h
vesselbase/FunctionVessel.cpp

Public Member Functions

Static Public Member Functions

Protected Member Functions

Protected Attributes

Private Attributes

Detailed Description

Constructor & Destructor Documentation

◆ FunctionVessel()

Member Function Documentation

◆ applyForce()

◆ calcTransform()

◆ calculate()

◆ checkRead()

◆ description()

◆ error()

◆ finalTransform()

◆ finish()

◆ getAction()

◆ getAllInput()

◆ getFinalValue()

◆ getLabel()

◆ getName()

◆ getNLTolerance()

◆ getNumericalLabel()

◆ getOutputValue()

◆ getSizeOfBuffer()

◆ getTolerance()

◆ parse()

◆ parseFlag()

◆ parseVector()

◆ prepare()

◆ registerKeywords()

◆ resize()

◆ resizeBuffer()

◆ setBufferStart()

◆ setOutputValue()

◆ transformDerivatives()

◆ transformName()

◆ value_descriptor()

Member Data Documentation

◆ action

◆ bufsize

◆ bufstart

◆ diffweight

◆ final_value

◆ final_value_ptr

◆ finished_read

◆ keywords

◆ line

◆ mycomp

◆ mylabel

◆ myname

◆ norm

◆ numlab

◆ usetol