PLMD::MultiValue Class Reference

#include <MultiValue.h>

Public Member Functions
	MultiValue (const unsigned &, const unsigned &)
void	addDerivative (const unsigned &, const unsigned &, const double &)
	Add derivative. More...
void	addTemporyDerivative (const unsigned &jder, const double &der)
	Add tempory derivatives - this is used for calculating quotients. More...
void	addTemporyValue (const double &val)
	Add to the tempory value. More...
void	addValue (const unsigned &, const double &)
	Add value numbered. More...
void	chainRule (const unsigned &, const unsigned &, const unsigned &, const unsigned &, const double &, const unsigned &, std::vector< double > &buffer)
	Transfer derivatives to buffer. More...
void	clear (const unsigned &)
	Clear a value. More...
void	clearAll ()
	Clear all values. More...
void	clearTemporyDerivatives ()
	Clear the tempory derivatives. More...
void	completeUpdate ()
void	copyDerivatives (MultiValue &)
void	copyValues (MultiValue &) const
void	emptyActiveMembers ()
double	get (const unsigned &) const
	Return the ith value. More...
unsigned	getActiveIndex (const unsigned &) const
std::vector< Vector > &	getAtomVector ()
double	getDerivative (const unsigned &, const unsigned &) const
	Return a derivative value. More...
std::vector< unsigned > &	getIndices ()
unsigned	getNumberActive () const
unsigned	getNumberOfDerivatives () const
	Get the number of derivatives in the stash. More...
unsigned	getNumberOfValues () const
	Get the number of values in the stash. More...
std::vector< unsigned > &	getSortIndices ()
double	getTemporyDerivative (const unsigned &jder) const
	Get one of the tempory derivatives. More...
bool	isActive (const unsigned &ind) const
void	putIndexInActiveArray (const unsigned &)
void	quotientRule (const unsigned &nder, const unsigned &oder)
void	resize (const unsigned &, const unsigned &)
void	setDerivative (const unsigned &ival, const unsigned &jder, const double &der)
	Set the value of the derivative. More...
void	setValue (const unsigned &, const double &)
	Set value numbered. More...
void	sortActiveList ()
bool	updateComplete ()
	Functions for accessing active list. More...
void	updateDynamicList ()
void	updateIndex (const unsigned &)

Private Attributes
bool	atLeastOneSet
	Logical to check if any derivatives were set. More...
std::vector< double >	derivatives
	Derivatives. More...
DynamicList< unsigned >	hasDerivatives
	Used to ensure rapid accumulation of derivatives. More...
std::vector< unsigned >	indices
	This is a fudge to save on vector resizing in MultiColvar. More...
unsigned	nderivatives
	Number of derivatives per value. More...
std::vector< unsigned >	sort_indices
std::vector< Vector >	tmp_atoms
std::vector< double >	tmpder
	Tempory vector of derivatives (used for calculating quotients. More...
double	tmpval
	Tempory value. More...
std::vector< double >	values
	Values of quantities. More...

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.

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

• tools/MultiValue.h
• tools/MultiValue.cpp