PLMD::MultiValue Class Reference

#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	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...
void	clearAll ()
	Clear all values. 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 &dder, 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...
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

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

Member Function Documentation

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

inline

Add derivative.

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

inline

Add value numbered.

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.

void PLMD::MultiValue::clear

(

const unsigned &

ival

)

Clear a value.

void PLMD::MultiValue::clearAll

(

)

Clear all values.

void PLMD::MultiValue::completeUpdate ( )

inline

void PLMD::MultiValue::copyDerivatives

(

MultiValue &

outvals

)

void PLMD::MultiValue::copyValues

(

MultiValue &

outvals

)

const

void PLMD::MultiValue::emptyActiveMembers ( )

inline

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

inline

Return the ith value.

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

inline

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

inline

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

inline

Return a derivative value.

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

inline

unsigned PLMD::MultiValue::getNumberActive ( ) const

inline

unsigned PLMD::MultiValue::getNumberOfDerivatives ( ) const

inline

Get the number of derivatives in the stash.

unsigned PLMD::MultiValue::getNumberOfValues ( ) const

inline

Get the number of values in the stash.

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

inline

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

inline

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

inline

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

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

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

inline

Set the value of the derivative.

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

inline

Set value numbered.

void PLMD::MultiValue::sortActiveList ( )

inline

bool PLMD::MultiValue::updateComplete ( )

inline

Functions for accessing active list.

void PLMD::MultiValue::updateDynamicList ( )

inline

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

inline

Member Data Documentation

bool PLMD::MultiValue::atLeastOneSet

private

Logical to check if any derivatives were set.

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

private

Derivatives.

DynamicList<unsigned> PLMD::MultiValue::hasDerivatives

private

Used to ensure rapid accumulation of derivatives.

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

private

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

unsigned PLMD::MultiValue::nderivatives

private

Number of derivatives per value.

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

private

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

private

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