#include <MultiValue.h>

Public Member Functions
	MultiValue (const std::size_t &nvals, const std::size_t &nder, const std::size_t &nmat=0, const std::size_t &maxcol=0, const std::size_t &nbook=0)

void	addDerivative (const std::size_t &, const std::size_t &, const double &)
	Add derivative.

void	addMatrixForce (const unsigned &imat, const unsigned &jind, const double &f)
	Stash the forces on the matrix.

void	addValue (const std::size_t &, const double &)
	Add value numbered.

void	clear (const unsigned &)
	Clear a value.

void	clearActiveMembers (const std::size_t &ival)

void	clearAll ()
	Clear all values.

void	clearDerivatives (const unsigned &)
	Clear the derivatives.

void	emptyActiveMembers ()

double	get (const std::size_t &) const
	Return the ith value.

unsigned	getActiveIndex (const std::size_t &, const std::size_t &) const

unsigned	getActiveIndex (const unsigned &) const

std::vector< Vector > &	getAtomVector ()

const std::vector< std::vector< Vector > > &	getConstFirstAtomDerivativeVector () const

double	getDerivative (const std::size_t &, const std::size_t &) const
	Return a derivative value.

std::vector< std::vector< Vector > > &	getFirstAtomDerivativeVector ()

std::vector< Vector > &	getFirstAtomVector ()
	Get references to some memory.

std::vector< Tensor > &	getFirstAtomVirialVector ()

std::vector< unsigned > &	getIndices ()

const std::vector< unsigned > &	getMatrixBookeeping () const
	Get the matrix bookeeping array.

std::vector< unsigned > &	getMatrixRowDerivativeIndices (const unsigned &nmat)

unsigned	getNumberActive (const std::size_t &ival) const

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

std::size_t	getNumberOfIndices () const

unsigned	getNumberOfMatrixRowDerivatives (const unsigned &nmat) const

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

std::size_t	getSecondTaskIndex () const
	Get the task index.

std::size_t	getSplitIndex () const

double	getStashedMatrixElement (const unsigned &nmat, const unsigned &jcol) const

double	getStashedMatrixForce (const unsigned &imat, const unsigned &jind) const

std::size_t	getTaskIndex () const

std::vector< double > &	getTemporyVector (const unsigned &ind)

bool	inVectorCall () const

void	putIndexInActiveArray (const unsigned &)

void	resize (const std::size_t &nvals, const std::size_t &nder, const std::size_t &nmat=0, const std::size_t &maxcol=0, const std::size_t &nbook=0)

void	resizeTemporyVector (const unsigned &n)

void	setDerivative (const std::size_t &ival, const std::size_t &jder, const double &der)
	Set the value of the derivative.

void	setNumberOfIndices (const std::size_t &nat)

void	setNumberOfMatrixRowDerivatives (const unsigned &nmat, const unsigned &nind)
	Get the bookeeping stuff for the derivatives wrt to rows of matrix.

void	setSecondTaskIndex (const std::size_t &tindex)

void	setSplitIndex (const std::size_t &nat)

void	setTaskIndex (const std::size_t &tindex)
	Set the task index prior to the loop.

void	setValue (const std::size_t &, const double &)
	Set value numbered.

void	stashMatrixElement (const unsigned &nmat, const unsigned &rowstart, const unsigned &jcol, const double &val)

bool	updateComplete ()
	Functions for accessing active list.

void	updateIndex (const std::size_t &, const std::size_t &)

void	updateIndex (const unsigned &)

Private Attributes
std::vector< unsigned >	active_list

bool	atLeastOneSet
	Logical to check if any derivatives were set.

std::vector< double >	derivatives
	Derivatives.

std::vector< bool >	hasderiv
	Matrix asserting which values have derivatives.

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

std::vector< unsigned >	matrix_bookeeping

std::vector< double >	matrix_force_stash

std::vector< std::vector< unsigned > >	matrix_row_derivative_indices

std::vector< unsigned >	matrix_row_nderivatives
	These are used to store the indices that have derivatives wrt to at least one of the elements in a matrix.

std::vector< double >	matrix_row_stash

std::vector< unsigned >	nactive
	Lists of active variables.

unsigned	nderivatives
	Number of derivatives per value.

unsigned	nindices

unsigned	nmatrix_cols
	This allows us to store matrix elements.

unsigned	nsplit

std::size_t	task2_index

std::size_t	task_index
	The index of the task we are currently performing.

std::vector< std::vector< Vector > >	tmp_atom_der

std::vector< Tensor >	tmp_atom_virial

std::vector< Vector >	tmp_atoms

std::vector< std::vector< double > >	tmp_vectors

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

double	tmpval
	Tempory value.

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

bool	vector_call
	Are we in this for a call on vectors.

Friends
class	ActionWithVector

Constructor & Destructor Documentation

◆ MultiValue()

PLMD::MultiValue::MultiValue	(	const std::size_t &	nvals,
		const std::size_t &	nder,
		const std::size_t &	nmat = 0,
		const std::size_t &	maxcol = 0,
		const std::size_t &	nbook = 0 )

Member Function Documentation

◆ addDerivative()

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

inline

Add derivative.

◆ addMatrixForce()

void PLMD::MultiValue::addMatrixForce	(	const unsigned &	imat,
		const unsigned &	jind,
		const double &	f )

inline

Stash the forces on the matrix.

◆ addValue()

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

inline

Add value numbered.

◆ clear()

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

Clear a value.

◆ clearActiveMembers()

void PLMD::MultiValue::clearActiveMembers ( const std::size_t & ival )

inline

◆ clearAll()

void PLMD::MultiValue::clearAll ( )

Clear all values.

◆ clearDerivatives()

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

Clear the derivatives.

◆ emptyActiveMembers()

void PLMD::MultiValue::emptyActiveMembers ( )

◆ get()

double PLMD::MultiValue::get ( const std::size_t & ival ) const

inline

Return the ith value.

◆ getActiveIndex() [1/2]

unsigned PLMD::MultiValue::getActiveIndex	(	const std::size_t &	ival,
		const std::size_t &	ind ) const

inline

◆ getActiveIndex() [2/2]

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

◆ getAtomVector()

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

inline

◆ getConstFirstAtomDerivativeVector()

const std::vector< std::vector< Vector > > & PLMD::MultiValue::getConstFirstAtomDerivativeVector ( ) const

inline

◆ getDerivative()

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

inline

Return a derivative value.

◆ getFirstAtomDerivativeVector()

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

inline

◆ getFirstAtomVector()

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

inline

Get references to some memory.

These vectors allow us to avoid doing lots of resizing of vectors in MultiColvarTemplate

◆ getFirstAtomVirialVector()

std::vector< Tensor > & PLMD::MultiValue::getFirstAtomVirialVector ( )

inline

◆ getIndices()

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

inline

◆ getMatrixBookeeping()

const std::vector< unsigned > & PLMD::MultiValue::getMatrixBookeeping ( ) const

inline

Get the matrix bookeeping array.

◆ getMatrixRowDerivativeIndices()

std::vector< unsigned > & PLMD::MultiValue::getMatrixRowDerivativeIndices ( const unsigned & nmat )

inline

◆ getNumberActive()

unsigned PLMD::MultiValue::getNumberActive ( const std::size_t & ival ) const

inline

◆ getNumberOfDerivatives()

unsigned PLMD::MultiValue::getNumberOfDerivatives ( ) const

inline

Get the number of derivatives in the stash.

◆ getNumberOfIndices()

std::size_t PLMD::MultiValue::getNumberOfIndices ( ) const

inline

◆ getNumberOfMatrixRowDerivatives()

unsigned PLMD::MultiValue::getNumberOfMatrixRowDerivatives ( const unsigned & nmat ) const

inline

◆ getNumberOfValues()

unsigned PLMD::MultiValue::getNumberOfValues ( ) const

inline

Get the number of values in the stash.

◆ getSecondTaskIndex()

std::size_t PLMD::MultiValue::getSecondTaskIndex ( ) const

inline

Get the task index.

◆ getSplitIndex()

std::size_t PLMD::MultiValue::getSplitIndex ( ) const

inline

◆ getStashedMatrixElement()

double PLMD::MultiValue::getStashedMatrixElement	(	const unsigned &	nmat,
		const unsigned &	jcol ) const

inline

◆ getStashedMatrixForce()

double PLMD::MultiValue::getStashedMatrixForce	(	const unsigned &	imat,
		const unsigned &	jind ) const

inline

◆ getTaskIndex()

std::size_t PLMD::MultiValue::getTaskIndex ( ) const

inline

◆ getTemporyVector()

std::vector< double > & PLMD::MultiValue::getTemporyVector ( const unsigned & ind )

inline

◆ inVectorCall()

bool PLMD::MultiValue::inVectorCall ( ) const

inline

◆ putIndexInActiveArray()

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

◆ resize()

void PLMD::MultiValue::resize	(	const std::size_t &	nvals,
		const std::size_t &	nder,
		const std::size_t &	nmat = 0,
		const std::size_t &	maxcol = 0,
		const std::size_t &	nbook = 0 )

◆ resizeTemporyVector()

void PLMD::MultiValue::resizeTemporyVector ( const unsigned & n )

inline

◆ setDerivative()

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

inline

Set the value of the derivative.

◆ setNumberOfIndices()

void PLMD::MultiValue::setNumberOfIndices ( const std::size_t & nat )

inline

◆ setNumberOfMatrixRowDerivatives()

void PLMD::MultiValue::setNumberOfMatrixRowDerivatives	(	const unsigned &	nmat,
		const unsigned &	nind )

inline

Get the bookeeping stuff for the derivatives wrt to rows of matrix.

◆ setSecondTaskIndex()

void PLMD::MultiValue::setSecondTaskIndex ( const std::size_t & tindex )

inline

◆ setSplitIndex()

void PLMD::MultiValue::setSplitIndex ( const std::size_t & nat )

inline

◆ setTaskIndex()

void PLMD::MultiValue::setTaskIndex ( const std::size_t & tindex )

inline

Set the task index prior to the loop.

◆ setValue()

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

inline

Set value numbered.

◆ stashMatrixElement()

void PLMD::MultiValue::stashMatrixElement	(	const unsigned &	nmat,
		const unsigned &	rowstart,
		const unsigned &	jcol,
		const double &	val )

inline

◆ updateComplete()

bool PLMD::MultiValue::updateComplete ( )

Functions for accessing active list.

◆ updateIndex() [1/2]

void PLMD::MultiValue::updateIndex	(	const std::size_t &	ival,
		const std::size_t &	jder )

inline

◆ updateIndex() [2/2]

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

Friends And Related Symbol Documentation

◆ ActionWithVector

friend class ActionWithVector

friend

Member Data Documentation

◆ active_list

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

private

◆ atLeastOneSet

bool PLMD::MultiValue::atLeastOneSet

private

Logical to check if any derivatives were set.

◆ derivatives

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

private

Derivatives.

◆ hasderiv

std::vector<bool> PLMD::MultiValue::hasderiv

private

Matrix asserting which values have derivatives.

◆ indices

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

private

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

◆ matrix_bookeeping

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

private

◆ matrix_force_stash

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

private

◆ matrix_row_derivative_indices

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

private

◆ matrix_row_nderivatives

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

private

These are used to store the indices that have derivatives wrt to at least one of the elements in a matrix.

◆ matrix_row_stash

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

private

◆ nactive

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

private

Lists of active variables.

◆ nderivatives

unsigned PLMD::MultiValue::nderivatives

private

Number of derivatives per value.

◆ nindices

unsigned PLMD::MultiValue::nindices

private

◆ nmatrix_cols

unsigned PLMD::MultiValue::nmatrix_cols

private

This allows us to store matrix elements.

◆ nsplit

unsigned PLMD::MultiValue::nsplit

private

◆ task2_index

std::size_t PLMD::MultiValue::task2_index

private

◆ task_index

std::size_t PLMD::MultiValue::task_index

private

The index of the task we are currently performing.

◆ tmp_atom_der

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

private

◆ tmp_atom_virial

std::vector<Tensor> PLMD::MultiValue::tmp_atom_virial

private

◆ tmp_atoms

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

private

◆ tmp_vectors

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

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.

◆ vector_call

bool PLMD::MultiValue::vector_call

private

Are we in this for a call on vectors.

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

tools/MultiValue.h
tools/MultiValue.cpp

Public Member Functions

Private Attributes

Friends

Constructor & Destructor Documentation

◆ MultiValue()

Member Function Documentation

◆ addDerivative()

◆ addMatrixForce()

◆ addValue()

◆ clear()

◆ clearActiveMembers()

◆ clearAll()

◆ clearDerivatives()

◆ emptyActiveMembers()

◆ get()

◆ getActiveIndex() [1/2]

◆ getActiveIndex() [2/2]

◆ getAtomVector()

◆ getConstFirstAtomDerivativeVector()

◆ getDerivative()

◆ getFirstAtomDerivativeVector()

◆ getFirstAtomVector()

◆ getFirstAtomVirialVector()

◆ getIndices()

◆ getMatrixBookeeping()

◆ getMatrixRowDerivativeIndices()

◆ getNumberActive()

◆ getNumberOfDerivatives()

◆ getNumberOfIndices()

◆ getNumberOfMatrixRowDerivatives()

◆ getNumberOfValues()

◆ getSecondTaskIndex()

◆ getSplitIndex()

◆ getStashedMatrixElement()

◆ getStashedMatrixForce()

◆ getTaskIndex()

◆ getTemporyVector()

◆ inVectorCall()

◆ putIndexInActiveArray()

◆ resize()

◆ resizeTemporyVector()

◆ setDerivative()

◆ setNumberOfIndices()

◆ setNumberOfMatrixRowDerivatives()

◆ setSecondTaskIndex()

◆ setSplitIndex()

◆ setTaskIndex()

◆ setValue()

◆ stashMatrixElement()

◆ updateComplete()

◆ updateIndex() [1/2]

◆ updateIndex() [2/2]

Friends And Related Symbol Documentation

◆ ActionWithVector

Member Data Documentation

◆ active_list

◆ atLeastOneSet

◆ derivatives

◆ hasderiv

◆ indices

◆ matrix_bookeeping

◆ matrix_force_stash

◆ matrix_row_derivative_indices

◆ matrix_row_nderivatives

◆ matrix_row_stash

◆ nactive

◆ nderivatives

◆ nindices

◆ nmatrix_cols

◆ nsplit

◆ task2_index

◆ task_index

◆ tmp_atom_der

◆ tmp_atom_virial

◆ tmp_atoms

◆ tmp_vectors

◆ tmpder

◆ tmpval

◆ values

◆ vector_call