#include <MultiValue.h>

Public Member Functions
	MultiValue (const unsigned &, const unsigned &)

void	resize (const unsigned &, const unsigned &)

std::vector< unsigned > &	getIndices ()

std::vector< unsigned > &	getSortIndices ()

std::vector< Vector > &	getAtomVector ()

unsigned	getNumberOfValues () const
	Get the number of values in the stash. More...

unsigned	getNumberOfDerivatives () const
	Get the number of derivatives in the stash. More...

void	setValue (const unsigned &, const double &)
	Set value numbered. More...

void	addValue (const unsigned &, const double &)
	Add value numbered. More...

void	addDerivative (const unsigned &, const unsigned &, const double &)
	Add derivative. More...

void	addTemporyValue (const double &val)
	Add to the tempory value. More...

void	addTemporyDerivative (const unsigned &jder, const double &der)
	Add tempory derivatives - this is used for calculating quotients. More...

void	setDerivative (const unsigned &ival, const unsigned &jder, const double &der)
	Set the value of the derivative. More...

double	get (const unsigned &) const
	Return the ith value. More...

double	getDerivative (const unsigned &, const unsigned &) const
	Return a derivative value. More...

double	getTemporyDerivative (const unsigned &jder) const
	Get one of the tempory derivatives. More...

void	clearAll ()
	Clear all values. More...

void	clearTemporyDerivatives ()
	Clear the tempory derivatives. More...

void	clear (const unsigned &)
	Clear a value. More...

bool	updateComplete ()
	Functions for accessing active list. More...

void	emptyActiveMembers ()

void	putIndexInActiveArray (const unsigned &)

void	updateIndex (const unsigned &)

void	sortActiveList ()

void	completeUpdate ()

void	updateDynamicList ()

bool	isActive (const unsigned &ind) const

unsigned	getNumberActive () const

unsigned	getActiveIndex (const unsigned &) const

void	chainRule (const unsigned &, const unsigned &, const unsigned &, const unsigned &, const double &, const unsigned &, std::vector< double > &buffer)
	Transfer derivatives to buffer. More...

void	copyValues (MultiValue &) const

void	copyDerivatives (MultiValue &)

void	quotientRule (const unsigned &nder, const unsigned &oder)

Private Attributes
DynamicList< unsigned >	hasDerivatives
	Used to ensure rapid accumulation of derivatives. More...

std::vector< double >	values
	Values of quantities. More...

unsigned	nderivatives
	Number of derivatives per value. More...

std::vector< double >	derivatives
	Derivatives. More...

double	tmpval
	Tempory value. More...

std::vector< double >	tmpder
	Tempory vector of derivatives (used for calculating quotients. More...

bool	atLeastOneSet
	Logical to check if any derivatives were set. More...

std::vector< unsigned >	indices
	This is a fudge to save on vector resizing in MultiColvar. More...

std::vector< unsigned >	sort_indices

std::vector< Vector >	tmp_atoms

Constructor & Destructor Documentation

◆ MultiValue()

PLMD::MultiValue::MultiValue	(	const unsigned &	nvals,
		const unsigned &	nder
	)

Member Function Documentation

◆ addDerivative()

void PLMD::MultiValue::addDerivative	(	const unsigned &	ival,
		const unsigned &	jder,
		const double &	der
	)

inline

Add derivative.

◆ addTemporyDerivative()

void PLMD::MultiValue::addTemporyDerivative	(	const unsigned &	jder,
		const double &	der
	)

inline

Add tempory derivatives - this is used for calculating quotients.

◆ addTemporyValue()

void PLMD::MultiValue::addTemporyValue ( const double & val )

inline

Add to the tempory value.

◆ addValue()

void PLMD::MultiValue::addValue	(	const unsigned &	ival,
		const double &	val
	)

inline

Add value numbered.

◆ chainRule()

void PLMD::MultiValue::chainRule	(	const unsigned &	ival,
		const unsigned &	iout,
		const unsigned &	stride,
		const unsigned &	off,
		const double &	df,
		const unsigned &	bufstart,
		std::vector< double > &	buffer
	)

Transfer derivatives to buffer.

◆ clear()

void PLMD::MultiValue::clear ( const unsigned & ival )

Clear a value.

◆ clearAll()

void PLMD::MultiValue::clearAll ( )

Clear all values.

◆ clearTemporyDerivatives()

void PLMD::MultiValue::clearTemporyDerivatives ( )

Clear the tempory derivatives.

◆ completeUpdate()

void PLMD::MultiValue::completeUpdate ( )

inline

◆ copyDerivatives()

void PLMD::MultiValue::copyDerivatives ( MultiValue & outvals )

◆ copyValues()

void PLMD::MultiValue::copyValues ( MultiValue & outvals ) const

◆ emptyActiveMembers()

void PLMD::MultiValue::emptyActiveMembers ( )

inline

◆ get()

double PLMD::MultiValue::get ( const unsigned & ival ) const

inline

Return the ith value.

◆ getActiveIndex()

unsigned PLMD::MultiValue::getActiveIndex ( const unsigned & ind ) const

inline

◆ getAtomVector()

std::vector< Vector > & PLMD::MultiValue::getAtomVector ( )

inline

◆ getDerivative()

double PLMD::MultiValue::getDerivative	(	const unsigned &	ival,
		const unsigned &	jder
	)		const

inline

Return a derivative value.

◆ getIndices()

std::vector< unsigned > & PLMD::MultiValue::getIndices ( )

inline

◆ getNumberActive()

unsigned PLMD::MultiValue::getNumberActive ( ) const

inline

◆ getNumberOfDerivatives()

unsigned PLMD::MultiValue::getNumberOfDerivatives ( ) const

inline

Get the number of derivatives in the stash.

◆ getNumberOfValues()

unsigned PLMD::MultiValue::getNumberOfValues ( ) const

inline

Get the number of values in the stash.

◆ getSortIndices()

std::vector< unsigned > & PLMD::MultiValue::getSortIndices ( )

inline

◆ getTemporyDerivative()

double PLMD::MultiValue::getTemporyDerivative ( const unsigned & jder ) const

inline

Get one of the tempory derivatives.

◆ isActive()

bool PLMD::MultiValue::isActive ( const unsigned & ind ) const

inline

◆ putIndexInActiveArray()

void PLMD::MultiValue::putIndexInActiveArray ( const unsigned & ind )

inline

◆ quotientRule()

void PLMD::MultiValue::quotientRule	(	const unsigned &	nder,
		const unsigned &	oder
	)

◆ resize()

void PLMD::MultiValue::resize	(	const unsigned &	nvals,
		const unsigned &	nder
	)

◆ setDerivative()

void PLMD::MultiValue::setDerivative	(	const unsigned &	ival,
		const unsigned &	jder,
		const double &	der
	)

inline

Set the value of the derivative.

◆ setValue()

void PLMD::MultiValue::setValue	(	const unsigned &	ival,
		const double &	val
	)

inline

Set value numbered.

◆ sortActiveList()

void PLMD::MultiValue::sortActiveList ( )

inline

◆ updateComplete()

bool PLMD::MultiValue::updateComplete ( )

inline

Functions for accessing active list.

◆ updateDynamicList()

void PLMD::MultiValue::updateDynamicList ( )

inline

◆ updateIndex()

void PLMD::MultiValue::updateIndex ( const unsigned & ind )

inline

Member Data Documentation

◆ atLeastOneSet

bool PLMD::MultiValue::atLeastOneSet

private

Logical to check if any derivatives were set.

◆ derivatives

std::vector<double> PLMD::MultiValue::derivatives

private

Derivatives.

◆ hasDerivatives

DynamicList<unsigned> PLMD::MultiValue::hasDerivatives

private

Used to ensure rapid accumulation of derivatives.

◆ indices

std::vector<unsigned> PLMD::MultiValue::indices

private

This is a fudge to save on vector resizing in MultiColvar.

◆ nderivatives

unsigned PLMD::MultiValue::nderivatives

private

Number of derivatives per value.

◆ sort_indices

std::vector<unsigned> PLMD::MultiValue::sort_indices

private

◆ tmp_atoms

std::vector<Vector> PLMD::MultiValue::tmp_atoms

private

◆ tmpder

std::vector<double> PLMD::MultiValue::tmpder

private

Tempory vector of derivatives (used for calculating quotients.

◆ tmpval

double PLMD::MultiValue::tmpval

private

Tempory value.

◆ values

std::vector<double> PLMD::MultiValue::values

private

Values of quantities.

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

tools/MultiValue.h
tools/MultiValue.cpp

Public Member Functions

Private Attributes

Constructor & Destructor Documentation

◆ MultiValue()

Member Function Documentation

◆ addDerivative()

◆ addTemporyDerivative()

◆ addTemporyValue()

◆ addValue()

◆ chainRule()

◆ clear()

◆ clearAll()

◆ clearTemporyDerivatives()

◆ completeUpdate()

◆ copyDerivatives()

◆ copyValues()

◆ emptyActiveMembers()

◆ get()

◆ getActiveIndex()

◆ getAtomVector()

◆ getDerivative()

◆ getIndices()

◆ getNumberActive()

◆ getNumberOfDerivatives()

◆ getNumberOfValues()

◆ getSortIndices()

◆ getTemporyDerivative()

◆ isActive()

◆ putIndexInActiveArray()

◆ quotientRule()

◆ resize()

◆ setDerivative()

◆ setValue()

◆ sortActiveList()

◆ updateComplete()

◆ updateDynamicList()

◆ updateIndex()

Member Data Documentation

◆ atLeastOneSet

◆ derivatives

◆ hasDerivatives

◆ indices

◆ nderivatives

◆ sort_indices

◆ tmp_atoms

◆ tmpder

◆ tmpval

◆ values