#include <CoeffsMatrix.h>

Inheritance diagram for PLMD::ves::CoeffsMatrix:

Public Member Functions
	CoeffsMatrix (const std::string &, CoeffsVector *, Communicator &cc, const bool diagonal=true)
	CoeffsMatrix (const std::string &, const std::vector< std::string > &, const std::vector< unsigned int > &, Communicator &cc, const bool diagonal=true, const bool use_iteration_counter=false)
	CoeffsMatrix (const std::string &, std::vector< std::vector< Value * > > &argsv, std::vector< std::vector< BasisFunctions * > > &basisfv, Communicator &cc, const bool diagonal=true, const bool use_iteration_counter=false, const std::string &multicoeffs_label="bias")
	CoeffsMatrix (const std::string &, std::vector< Value * > &, std::vector< BasisFunctions * > &, Communicator &cc, const bool diagonal=true, const bool use_iteration_counter=false)
	~CoeffsMatrix ()
void	activate ()
void	addToAverage (const CoeffsMatrix &)
void	addToAverage (const CoeffsMatrix &, const unsigned int)
void	addToValue (const size_t, const size_t, const double)
void	addToValue (const std::vector< unsigned int > &, const std::vector< unsigned int > &, const double)
void	addToValues (const CoeffsMatrix &)
void	addToValues (const double)
void	addToValues (const std::vector< double > &)
void	checkCoeffsInfo (const std::string &, const std::string &, const unsigned int, const size_t, const std::vector< unsigned int > &)
void	clear ()
void	deactivate ()
std::vector< std::string >	getAllCoeffsDescriptions () const
std::vector< std::string >	getAllDimensionLabels () const
std::string	getCoeffDescription (const size_t index) const
std::string	getCoeffDescription (const std::vector< unsigned int > &) const
void	getCoeffsInfoFromFile (IFile &, const bool ignore_coeffs_info=false)
Communicator &	getCommunicator () const
std::vector< double >	getDataAsVector () const
std::string	getDataLabel () const
std::string	getDimensionLabel (const unsigned int) const
size_t	getIndex (const std::vector< unsigned int > &) const
std::vector< unsigned int >	getIndices (const size_t) const
unsigned int	getIterationCounter () const
std::string	getLabel () const
size_t	getMatrixIndex (const size_t, const size_t) const
double	getMaxValue () const
double	getMinValue () const
std::string	getOutputFmt () const
Action *	getPntrToAction () const
VesBias *	getPntrToVesBias () const
size_t	getSize () const
double	getTimeValue () const
CoeffsType	getType () const
std::string	getTypeStr () const
double	getValue (const size_t, const size_t) const
double	getValue (const std::vector< unsigned int > &, const std::vector< unsigned int > &) const
bool	indicesExist (const std::vector< unsigned int > &) const
bool	isActive () const
bool	isDiagonal () const
bool	isGenericCoeffs () const
bool	isIterationCounterActive () const
bool	isLinearBasisSetCoeffs () const
bool	isMultiLinearBasisSetCoeffs () const
bool	isSymmetric () const
void	linkAction (Action *)
void	linkVesBias (VesBias *)
size_t	numberOfCoeffs () const
unsigned int	numberOfDimensions () const
double &	operator() (const size_t, const size_t)
const double &	operator() (const size_t, const size_t) const
double &	operator() (const std::vector< unsigned int > &, const std::vector< unsigned int > &)
const double &	operator() (const std::vector< unsigned int > &, const std::vector< unsigned int > &) const
CoeffsMatrix	operator* (const CoeffsMatrix &) const
CoeffsMatrix &	operator*= (const CoeffsMatrix &)
CoeffsMatrix &	operator*= (const double)
CoeffsMatrix	operator+ () const
CoeffsMatrix	operator+ (const CoeffsMatrix &) const
CoeffsMatrix &	operator+= (const CoeffsMatrix &)
CoeffsMatrix &	operator+= (const double)
CoeffsMatrix &	operator+= (const std::vector< double > &)
CoeffsMatrix	operator- () const
CoeffsMatrix	operator- (const CoeffsMatrix &) const
CoeffsMatrix &	operator-= (const CoeffsMatrix &)
CoeffsMatrix &	operator-= (const double)
CoeffsMatrix &	operator-= (const std::vector< double > &)
CoeffsMatrix &	operator= (const double)
CoeffsMatrix &	operator= (const std::vector< double > &)
void	randomizeValuesGaussian (int)
void	replaceLabelString (const std::string &, const std::string &)
void	resetAveraging ()
void	resetAveragingCounter ()
void	resetOutputFmt ()
bool	sameShape (CoeffsMatrix &) const
bool	sameShape (CoeffsVector &) const
void	scaleAllValues (const double)
void	setAllCoeffsDescriptions (const std::string &description_prefix="C")
void	setAllCoeffsDescriptions (const std::vector< std::string > &)
void	setAllDimensionLabels (const std::string &)
void	setAllDimensionLabels (const std::vector< std::string > &)
void	setAllValuesToZero ()
void	setCoeffDescription (const size_t, const std::string &)
void	setCoeffDescription (const std::vector< unsigned int > &, const std::string &)
void	setDataLabel (const std::string &)
void	setDimensionLabel (const unsigned int, const std::string &)
void	setIterationCounter (const unsigned int)
void	setIterationCounterAndTime (const unsigned int, const double)
void	setLabel (const std::string &)
void	setLabels (const std::string &)
void	setLabels (const std::string &, const std::string &)
void	setOutputFmt (const std::string &ss)
void	setTime (const double)
void	setType (const CoeffsType coeffs_type)
void	setupExponentiallyDecayingAveraging (const unsigned int averaging_exp_decay_in)
void	setValue (const size_t, const size_t, const double)
void	setValue (const std::vector< unsigned int > &, const std::vector< unsigned int > &, const double)
void	setValues (const CoeffsMatrix &)
void	setValues (const double)
void	setValues (const std::vector< double > &)
std::vector< unsigned int >	shapeOfIndices () const
unsigned int	shapeOfIndices (const unsigned int dim_index) const
void	subtractFromValues (const CoeffsMatrix &)
void	subtractFromValues (const double)
void	subtractFromValues (const std::vector< double > &)
void	sumCommMPI ()
void	sumCommMPI (Communicator &)
void	sumMultiSimCommMPI (Communicator &)
void	turnOffExponentiallyDecayingAveraging ()
void	turnOffIterationCounter ()
void	turnOnIterationCounter ()
void	writeCoeffsInfoToFile (OFile &) const
void	writeTimeInfoToFile (OFile &, const double) const
void	writeToFile (const std::string &, const bool append_file=false, Action *action_pntr=NULL)
void	writeToFile (OFile &)

Static Public Member Functions
static void	averageMatrices (CoeffsMatrix &, CoeffsMatrix &)
static void	averageMatrices (const std::vector< CoeffsMatrix * > &)
static bool	sameShape (CoeffsMatrix &, CoeffsMatrix &)
static bool	sameShape (CoeffsMatrix &, CoeffsVector &)
static bool	sameShape (CoeffsVector &, CoeffsMatrix &)

Protected Member Functions
bool	getIterationCounterAndTimeFromFile (IFile &)
void	resizeIndices (const std::vector< unsigned int > &)
void	resizeIndices (std::vector< BasisFunctions * > &)
bool	sameShape (const CoeffsBase &) const
void	setupBasisFunctionsInfo ()
void	writeIterationCounterAndTimeToFile (OFile &) const

Private Types
enum	CoeffsType { Generic , LinearBasisSet , MultiCoeffs_LinearBasisSet }

Private Member Functions
void	initializeIndices (const std::vector< unsigned int > &, const std::vector< std::string > &)
CoeffsMatrix &	operator= (const CoeffsMatrix &)
void	reinitializeIndices (const std::vector< unsigned int > &)
void	setupMatrix ()
void	writeDataDiagonalToFile (OFile &)
void	writeDataFullToFile (OFile &)
void	writeDataToFile (OFile &)
void	writeHeaderToFile (OFile &)
void	writeMatrixInfoToFile (OFile &)

Private Attributes
Action *	action_pntr_
bool	active
std::vector< Value * >	args_
unsigned int	averaging_counter
unsigned int	averaging_exp_decay_
std::vector< BasisFunctions * >	basisf_
std::vector< std::string >	coeffs_descriptions_
enum PLMD::ves::CoeffsBase::CoeffsType	coeffs_type_
std::vector< double >	data
std::string	data_label_
bool	diagonal_
std::vector< std::string >	dimension_labels_
const std::string	field_iteration_
const std::string	field_ncoeffs_total_
const std::string	field_ndimensions_
const std::string	field_shape_prefix_
const std::string	field_time_
const std::string	field_type_
std::vector< unsigned int >	indices_shape_
bool	iteration_and_time_active_
unsigned int	iteration_opt
std::string	label_
bool	multicoeffs_
std::vector< std::vector< Value * > >	multicoeffs_args_
std::vector< std::vector< BasisFunctions * > >	multicoeffs_basisf_
Communicator &	mycomm
size_t	ncoeffs_
size_t	ncolumns_
unsigned int	ndimensions_
size_t	nrows_
std::string	output_fmt_
size_t	size_
double	time_md
VesBias *	vesbias_pntr_

Friends
CoeffsVector	operator* (const CoeffsMatrix &coeffs_matrix, const CoeffsVector &coeffs_vector)
CoeffsMatrix	operator* (const CoeffsMatrix &coeffsmatrix, const double scalef)
CoeffsMatrix	operator* (const double scalef, const CoeffsMatrix &coeffsmatrix)
CoeffsMatrix	operator+ (const CoeffsMatrix &coeffsmatrix, const double value)
CoeffsMatrix	operator+ (const CoeffsMatrix &coeffsmatrix, const std::vector< double > &values)
CoeffsMatrix	operator+ (const double value, const CoeffsMatrix &coeffsmatrix)
CoeffsMatrix	operator+ (const std::vector< double > &values, const CoeffsMatrix &coeffsmatrix)
CoeffsMatrix	operator- (const CoeffsMatrix &coeffsmatrix, const double value)
CoeffsMatrix	operator- (const CoeffsMatrix &coeffsmatrix, const std::vector< double > &values)
CoeffsMatrix	operator- (const double value, const CoeffsMatrix &coeffsmatrix)
CoeffsMatrix	operator- (const std::vector< double > &values, const CoeffsMatrix &coeffsmatrix)

Member Enumeration Documentation

◆ CoeffsType

enum PLMD::ves::CoeffsBase::CoeffsType

privateinherited

Enumerator
Generic
LinearBasisSet
MultiCoeffs_LinearBasisSet

Constructor & Destructor Documentation

◆ CoeffsMatrix() [1/4]

PLMD::ves::CoeffsMatrix::CoeffsMatrix	(	const std::string &	label,
		const std::vector< std::string > &	dimension_labels,
		const std::vector< unsigned int > &	indices_shape,
		Communicator &	cc,
		const bool	diagonal = true,
		const bool	use_iteration_counter = false )

explicit

◆ CoeffsMatrix() [2/4]

PLMD::ves::CoeffsMatrix::CoeffsMatrix	(	const std::string &	label,
		std::vector< Value * > &	args,
		std::vector< BasisFunctions * > &	basisf,
		Communicator &	cc,
		const bool	diagonal = true,
		const bool	use_iteration_counter = false )

explicit

◆ CoeffsMatrix() [3/4]

PLMD::ves::CoeffsMatrix::CoeffsMatrix	(	const std::string &	label,
		std::vector< std::vector< Value * > > &	argsv,
		std::vector< std::vector< BasisFunctions * > > &	basisfv,
		Communicator &	cc,
		const bool	diagonal = true,
		const bool	use_iteration_counter = false,
		const std::string &	multicoeffs_label = "bias" )

explicit

◆ CoeffsMatrix() [4/4]

PLMD::ves::CoeffsMatrix::CoeffsMatrix	(	const std::string &	label,
		CoeffsVector *	coeffsVec,
		Communicator &	cc,
		const bool	diagonal = true )

explicit

◆ ~CoeffsMatrix()

PLMD::ves::CoeffsMatrix::~CoeffsMatrix ( )

Member Function Documentation

◆ activate()

void PLMD::ves::CoeffsBase::activate ( )

inlineinherited

◆ addToAverage() [1/2]

void PLMD::ves::CoeffsMatrix::addToAverage ( const CoeffsMatrix & coeffsmat )

◆ addToAverage() [2/2]

void PLMD::ves::CoeffsMatrix::addToAverage	(	const CoeffsMatrix &	,
		const unsigned int	)

◆ addToValue() [1/2]

void PLMD::ves::CoeffsMatrix::addToValue	(	const size_t	index1,
		const size_t	index2,
		const double	value )

◆ addToValue() [2/2]

void PLMD::ves::CoeffsMatrix::addToValue	(	const std::vector< unsigned int > &	indices1,
		const std::vector< unsigned int > &	indices2,
		const double	value )

◆ addToValues() [1/3]

void PLMD::ves::CoeffsMatrix::addToValues ( const CoeffsMatrix & other_coeffsmatrix )

◆ addToValues() [2/3]

void PLMD::ves::CoeffsMatrix::addToValues ( const double value )

◆ addToValues() [3/3]

void PLMD::ves::CoeffsMatrix::addToValues ( const std::vector< double > & values )

◆ averageMatrices() [1/2]

void PLMD::ves::CoeffsMatrix::averageMatrices	(	CoeffsMatrix &	coeffsmat0,
		CoeffsMatrix &	coeffsmat1 )

static

◆ averageMatrices() [2/2]

void PLMD::ves::CoeffsMatrix::averageMatrices ( const std::vector< CoeffsMatrix * > & coeffsmatSet )

static

◆ checkCoeffsInfo()

void PLMD::ves::CoeffsBase::checkCoeffsInfo	(	const std::string &	msg_header,
		const std::string &	coeffs_type_f,
		const unsigned int	ndimensions_f,
		const size_t	ncoeffs_total_f,
		const std::vector< unsigned int > &	indices_shape_f )

inherited

◆ clear()

void PLMD::ves::CoeffsMatrix::clear ( )

◆ deactivate()

void PLMD::ves::CoeffsBase::deactivate ( )

inlineinherited

◆ getAllCoeffsDescriptions()

std::vector< std::string > PLMD::ves::CoeffsBase::getAllCoeffsDescriptions ( ) const

inlineinherited

◆ getAllDimensionLabels()

std::vector< std::string > PLMD::ves::CoeffsBase::getAllDimensionLabels ( ) const

inlineinherited

◆ getCoeffDescription() [1/2]

std::string PLMD::ves::CoeffsBase::getCoeffDescription ( const size_t index ) const

inlineinherited

◆ getCoeffDescription() [2/2]

std::string PLMD::ves::CoeffsBase::getCoeffDescription ( const std::vector< unsigned int > & indices ) const

inlineinherited

◆ getCoeffsInfoFromFile()

void PLMD::ves::CoeffsBase::getCoeffsInfoFromFile	(	IFile &	ifile,
		const bool	ignore_coeffs_info = false )

inherited

◆ getCommunicator()

Communicator & PLMD::ves::CoeffsMatrix::getCommunicator ( ) const

inline

◆ getDataAsVector()

std::vector< double > PLMD::ves::CoeffsMatrix::getDataAsVector ( ) const

inline

◆ getDataLabel()

std::string PLMD::ves::CoeffsBase::getDataLabel ( ) const

inlineinherited

◆ getDimensionLabel()

std::string PLMD::ves::CoeffsBase::getDimensionLabel ( const unsigned int dim_index ) const

inlineinherited

◆ getIndex()

size_t PLMD::ves::CoeffsBase::getIndex ( const std::vector< unsigned int > & indices ) const

inlineinherited

◆ getIndices()

std::vector< unsigned int > PLMD::ves::CoeffsBase::getIndices ( const size_t index ) const

inlineinherited

◆ getIterationCounter()

unsigned int PLMD::ves::CoeffsBase::getIterationCounter ( ) const

inlineinherited

◆ getIterationCounterAndTimeFromFile()

bool PLMD::ves::CoeffsBase::getIterationCounterAndTimeFromFile ( IFile & ifile )

protectedinherited

◆ getLabel()

std::string PLMD::ves::CoeffsBase::getLabel ( ) const

inlineinherited

◆ getMatrixIndex()

size_t PLMD::ves::CoeffsMatrix::getMatrixIndex	(	const size_t	index1,
		const size_t	index2 ) const

◆ getMaxValue()

double PLMD::ves::CoeffsMatrix::getMaxValue ( ) const

◆ getMinValue()

double PLMD::ves::CoeffsMatrix::getMinValue ( ) const

◆ getOutputFmt()

std::string PLMD::ves::CoeffsBase::getOutputFmt ( ) const

inlineinherited

◆ getPntrToAction()

Action * PLMD::ves::CoeffsBase::getPntrToAction ( ) const

inlineinherited

◆ getPntrToVesBias()

VesBias * PLMD::ves::CoeffsBase::getPntrToVesBias ( ) const

inlineinherited

◆ getSize()

size_t PLMD::ves::CoeffsMatrix::getSize ( ) const

◆ getTimeValue()

double PLMD::ves::CoeffsBase::getTimeValue ( ) const

inlineinherited

◆ getType()

CoeffsType PLMD::ves::CoeffsBase::getType ( ) const

inlineinherited

◆ getTypeStr()

std::string PLMD::ves::CoeffsBase::getTypeStr ( ) const

inherited

◆ getValue() [1/2]

double PLMD::ves::CoeffsMatrix::getValue	(	const size_t	index1,
		const size_t	index2 ) const

◆ getValue() [2/2]

double PLMD::ves::CoeffsMatrix::getValue	(	const std::vector< unsigned int > &	indices1,
		const std::vector< unsigned int > &	indices2 ) const

◆ indicesExist()

bool PLMD::ves::CoeffsBase::indicesExist ( const std::vector< unsigned int > & indices ) const

inherited

◆ initializeIndices()

void PLMD::ves::CoeffsBase::initializeIndices	(	const std::vector< unsigned int > &	indices_shape,
		const std::vector< std::string > &	dimension_labels )

privateinherited

◆ isActive()

bool PLMD::ves::CoeffsBase::isActive ( ) const

inlineinherited

◆ isDiagonal()

bool PLMD::ves::CoeffsMatrix::isDiagonal ( ) const

◆ isGenericCoeffs()

bool PLMD::ves::CoeffsBase::isGenericCoeffs ( ) const

inlineinherited

◆ isIterationCounterActive()

bool PLMD::ves::CoeffsBase::isIterationCounterActive ( ) const

inlineinherited

◆ isLinearBasisSetCoeffs()

bool PLMD::ves::CoeffsBase::isLinearBasisSetCoeffs ( ) const

inlineinherited

◆ isMultiLinearBasisSetCoeffs()

bool PLMD::ves::CoeffsBase::isMultiLinearBasisSetCoeffs ( ) const

inlineinherited

◆ isSymmetric()

bool PLMD::ves::CoeffsMatrix::isSymmetric ( ) const

◆ linkAction()

void PLMD::ves::CoeffsBase::linkAction ( Action * action_pntr_in )

inherited

◆ linkVesBias()

void PLMD::ves::CoeffsBase::linkVesBias ( VesBias * vesbias_pntr_in )

inherited

◆ numberOfCoeffs()

size_t PLMD::ves::CoeffsBase::numberOfCoeffs ( ) const

inlineinherited

◆ numberOfDimensions()

unsigned int PLMD::ves::CoeffsBase::numberOfDimensions ( ) const

inlineinherited

◆ operator()() [1/4]

double & PLMD::ves::CoeffsMatrix::operator()	(	const size_t	index1,
		const size_t	index2 )

◆ operator()() [2/4]

const double & PLMD::ves::CoeffsMatrix::operator()	(	const size_t	index1,
		const size_t	index2 ) const

◆ operator()() [3/4]

double & PLMD::ves::CoeffsMatrix::operator()	(	const std::vector< unsigned int > &	indices1,
		const std::vector< unsigned int > &	indices2 )

◆ operator()() [4/4]

const double & PLMD::ves::CoeffsMatrix::operator()	(	const std::vector< unsigned int > &	indices1,
		const std::vector< unsigned int > &	indices2 ) const

◆ operator*()

CoeffsMatrix PLMD::ves::CoeffsMatrix::operator* ( const CoeffsMatrix & other_coeffsmatrix ) const

◆ operator*=() [1/2]

CoeffsMatrix & PLMD::ves::CoeffsMatrix::operator*= ( const CoeffsMatrix & other_coeffsmatrix )

◆ operator*=() [2/2]

CoeffsMatrix & PLMD::ves::CoeffsMatrix::operator*= ( const double scalef )

◆ operator+() [1/2]

CoeffsMatrix PLMD::ves::CoeffsMatrix::operator+ ( ) const

◆ operator+() [2/2]

CoeffsMatrix PLMD::ves::CoeffsMatrix::operator+ ( const CoeffsMatrix & other_coeffsmatrix ) const

◆ operator+=() [1/3]

CoeffsMatrix & PLMD::ves::CoeffsMatrix::operator+= ( const CoeffsMatrix & other_coeffsmatrix )

◆ operator+=() [2/3]

CoeffsMatrix & PLMD::ves::CoeffsMatrix::operator+= ( const double value )

◆ operator+=() [3/3]

CoeffsMatrix & PLMD::ves::CoeffsMatrix::operator+= ( const std::vector< double > & values )

◆ operator-() [1/2]

CoeffsMatrix PLMD::ves::CoeffsMatrix::operator- ( ) const

◆ operator-() [2/2]

CoeffsMatrix PLMD::ves::CoeffsMatrix::operator- ( const CoeffsMatrix & other_coeffsmatrix ) const

◆ operator-=() [1/3]

CoeffsMatrix & PLMD::ves::CoeffsMatrix::operator-= ( const CoeffsMatrix & other_coeffsmatrix )

◆ operator-=() [2/3]

CoeffsMatrix & PLMD::ves::CoeffsMatrix::operator-= ( const double value )

◆ operator-=() [3/3]

CoeffsMatrix & PLMD::ves::CoeffsMatrix::operator-= ( const std::vector< double > & values )

◆ operator=() [1/3]

CoeffsMatrix & PLMD::ves::CoeffsMatrix::operator= ( const CoeffsMatrix & )

private

◆ operator=() [2/3]

CoeffsMatrix & PLMD::ves::CoeffsMatrix::operator= ( const double value )

◆ operator=() [3/3]

CoeffsMatrix & PLMD::ves::CoeffsMatrix::operator= ( const std::vector< double > & values )

◆ randomizeValuesGaussian()

void PLMD::ves::CoeffsMatrix::randomizeValuesGaussian ( int randomSeed )

◆ reinitializeIndices()

void PLMD::ves::CoeffsBase::reinitializeIndices ( const std::vector< unsigned int > & indices_shape_new )

privateinherited

◆ replaceLabelString()

void PLMD::ves::CoeffsBase::replaceLabelString	(	const std::string &	oldstring,
		const std::string &	newstring )

inherited

◆ resetAveraging()

void PLMD::ves::CoeffsMatrix::resetAveraging ( )

◆ resetAveragingCounter()

void PLMD::ves::CoeffsMatrix::resetAveragingCounter ( )

inline

◆ resetOutputFmt()

void PLMD::ves::CoeffsBase::resetOutputFmt ( )

inlineinherited

◆ resizeIndices() [1/2]

void PLMD::ves::CoeffsBase::resizeIndices ( const std::vector< unsigned int > & indices_shape_new )

protectedinherited

◆ resizeIndices() [2/2]

void PLMD::ves::CoeffsBase::resizeIndices ( std::vector< BasisFunctions * > & basisf_new )

protectedinherited

◆ sameShape() [1/6]

bool PLMD::ves::CoeffsBase::sameShape ( const CoeffsBase & coeffsbase_in ) const

protectedinherited

◆ sameShape() [2/6]

bool PLMD::ves::CoeffsMatrix::sameShape ( CoeffsMatrix & coeffsmat_in ) const

◆ sameShape() [3/6]

bool PLMD::ves::CoeffsMatrix::sameShape	(	CoeffsMatrix &	coeffsmat0,
		CoeffsMatrix &	coeffsmat1 )

static

◆ sameShape() [4/6]

bool PLMD::ves::CoeffsMatrix::sameShape	(	CoeffsMatrix &	coeffsmat,
		CoeffsVector &	coeffsvec )

static

◆ sameShape() [5/6]

bool PLMD::ves::CoeffsMatrix::sameShape ( CoeffsVector & coeffsvector_in ) const

◆ sameShape() [6/6]

bool PLMD::ves::CoeffsMatrix::sameShape	(	CoeffsVector &	coeffsvec,
		CoeffsMatrix &	coeffsmat )

static

◆ scaleAllValues()

void PLMD::ves::CoeffsMatrix::scaleAllValues ( const double scalef )

◆ setAllCoeffsDescriptions() [1/2]

void PLMD::ves::CoeffsBase::setAllCoeffsDescriptions ( const std::string & description_prefix = "C" )

inherited

◆ setAllCoeffsDescriptions() [2/2]

void PLMD::ves::CoeffsBase::setAllCoeffsDescriptions ( const std::vector< std::string > & coeffs_descriptions )

inherited

◆ setAllDimensionLabels() [1/2]

void PLMD::ves::CoeffsBase::setAllDimensionLabels ( const std::string & label_prefix )

inherited

◆ setAllDimensionLabels() [2/2]

void PLMD::ves::CoeffsBase::setAllDimensionLabels ( const std::vector< std::string > & labels )

inherited

◆ setAllValuesToZero()

void PLMD::ves::CoeffsMatrix::setAllValuesToZero ( )

◆ setCoeffDescription() [1/2]

void PLMD::ves::CoeffsBase::setCoeffDescription	(	const size_t	index,
		const std::string &	description )

inherited

◆ setCoeffDescription() [2/2]

void PLMD::ves::CoeffsBase::setCoeffDescription	(	const std::vector< unsigned int > &	indices,
		const std::string &	description )

inherited

◆ setDataLabel()

void PLMD::ves::CoeffsBase::setDataLabel ( const std::string & data_label )

inherited

◆ setDimensionLabel()

void PLMD::ves::CoeffsBase::setDimensionLabel	(	const unsigned int	dim_index,
		const std::string &	label )

inherited

◆ setIterationCounter()

void PLMD::ves::CoeffsBase::setIterationCounter ( const unsigned int iteration_opt_in )

inlineinherited

◆ setIterationCounterAndTime()

void PLMD::ves::CoeffsBase::setIterationCounterAndTime	(	const unsigned int	iteration_opt_in,
		const double	time_md_in )

inlineinherited

◆ setLabel()

void PLMD::ves::CoeffsBase::setLabel ( const std::string & label )

inherited

◆ setLabels() [1/2]

void PLMD::ves::CoeffsBase::setLabels ( const std::string & label )

inherited

◆ setLabels() [2/2]

void PLMD::ves::CoeffsBase::setLabels	(	const std::string &	label,
		const std::string &	data_label )

inherited

◆ setOutputFmt()

void PLMD::ves::CoeffsBase::setOutputFmt ( const std::string & ss )

inlineinherited

◆ setTime()

void PLMD::ves::CoeffsBase::setTime ( const double time_md_in )

inlineinherited

◆ setType()

void PLMD::ves::CoeffsBase::setType ( const CoeffsType coeffs_type )

inherited

◆ setupBasisFunctionsInfo()

void PLMD::ves::CoeffsBase::setupBasisFunctionsInfo ( )

protectedinherited

◆ setupExponentiallyDecayingAveraging()

void PLMD::ves::CoeffsMatrix::setupExponentiallyDecayingAveraging ( const unsigned int averaging_exp_decay_in )

inline

◆ setupMatrix()

void PLMD::ves::CoeffsMatrix::setupMatrix ( )

private

◆ setValue() [1/2]

void PLMD::ves::CoeffsMatrix::setValue	(	const size_t	index1,
		const size_t	index2,
		const double	value )

◆ setValue() [2/2]

void PLMD::ves::CoeffsMatrix::setValue	(	const std::vector< unsigned int > &	indices1,
		const std::vector< unsigned int > &	indices2,
		const double	value )

◆ setValues() [1/3]

void PLMD::ves::CoeffsMatrix::setValues ( const CoeffsMatrix & other_coeffsmatrix )

◆ setValues() [2/3]

void PLMD::ves::CoeffsMatrix::setValues ( const double value )

◆ setValues() [3/3]

void PLMD::ves::CoeffsMatrix::setValues ( const std::vector< double > & values )

◆ shapeOfIndices() [1/2]

std::vector< unsigned int > PLMD::ves::CoeffsBase::shapeOfIndices ( ) const

inlineinherited

◆ shapeOfIndices() [2/2]

unsigned int PLMD::ves::CoeffsBase::shapeOfIndices ( const unsigned int dim_index ) const

inlineinherited

◆ subtractFromValues() [1/3]

void PLMD::ves::CoeffsMatrix::subtractFromValues ( const CoeffsMatrix & other_coeffsmatrix )

◆ subtractFromValues() [2/3]

void PLMD::ves::CoeffsMatrix::subtractFromValues ( const double value )

◆ subtractFromValues() [3/3]

void PLMD::ves::CoeffsMatrix::subtractFromValues ( const std::vector< double > & values )

◆ sumCommMPI() [1/2]

void PLMD::ves::CoeffsMatrix::sumCommMPI ( )

◆ sumCommMPI() [2/2]

void PLMD::ves::CoeffsMatrix::sumCommMPI ( Communicator & cc )

◆ sumMultiSimCommMPI()

void PLMD::ves::CoeffsMatrix::sumMultiSimCommMPI ( Communicator & multi_sim_cc )

◆ turnOffExponentiallyDecayingAveraging()

void PLMD::ves::CoeffsMatrix::turnOffExponentiallyDecayingAveraging ( )

inline

◆ turnOffIterationCounter()

void PLMD::ves::CoeffsBase::turnOffIterationCounter ( )

inlineinherited

◆ turnOnIterationCounter()

void PLMD::ves::CoeffsBase::turnOnIterationCounter ( )

inlineinherited

◆ writeCoeffsInfoToFile()

void PLMD::ves::CoeffsBase::writeCoeffsInfoToFile ( OFile & ofile ) const

inherited

◆ writeDataDiagonalToFile()

void PLMD::ves::CoeffsMatrix::writeDataDiagonalToFile ( OFile & ofile )

private

◆ writeDataFullToFile()

void PLMD::ves::CoeffsMatrix::writeDataFullToFile ( OFile & ofile )

private

◆ writeDataToFile()

void PLMD::ves::CoeffsMatrix::writeDataToFile ( OFile & ofile )

private

◆ writeHeaderToFile()

void PLMD::ves::CoeffsMatrix::writeHeaderToFile ( OFile & ofile )

private

◆ writeIterationCounterAndTimeToFile()

void PLMD::ves::CoeffsBase::writeIterationCounterAndTimeToFile ( OFile & ofile ) const

protectedinherited

◆ writeMatrixInfoToFile()

void PLMD::ves::CoeffsMatrix::writeMatrixInfoToFile ( OFile & ofile )

private

◆ writeTimeInfoToFile()

void PLMD::ves::CoeffsBase::writeTimeInfoToFile	(	OFile &	,
		const double	) const

inherited

◆ writeToFile() [1/2]

void PLMD::ves::CoeffsMatrix::writeToFile	(	const std::string &	filepath,
		const bool	append_file = false,
		Action *	action_pntr = NULL )

◆ writeToFile() [2/2]

void PLMD::ves::CoeffsMatrix::writeToFile ( OFile & ofile )

◆ operator* [1/3]

CoeffsVector operator*	(	const CoeffsMatrix &	coeffs_matrix,
		const CoeffsVector &	coeffs_vector )

friend

◆ operator* [2/3]

CoeffsMatrix operator*	(	const CoeffsMatrix &	coeffsmatrix,
		const double	scalef )

friend

◆ operator* [3/3]

CoeffsMatrix operator*	(	const double	scalef,
		const CoeffsMatrix &	coeffsmatrix )

friend

◆ operator+ [1/4]

CoeffsMatrix operator+	(	const CoeffsMatrix &	coeffsmatrix,
		const double	value )

friend

◆ operator+ [2/4]

CoeffsMatrix operator+	(	const CoeffsMatrix &	coeffsmatrix,
		const std::vector< double > &	values )

friend

◆ operator+ [3/4]

CoeffsMatrix operator+	(	const double	value,
		const CoeffsMatrix &	coeffsmatrix )

friend

◆ operator+ [4/4]

CoeffsMatrix operator+	(	const std::vector< double > &	values,
		const CoeffsMatrix &	coeffsmatrix )

friend

◆ operator- [1/4]

CoeffsMatrix operator-	(	const CoeffsMatrix &	coeffsmatrix,
		const double	value )

friend

◆ operator- [2/4]

CoeffsMatrix operator-	(	const CoeffsMatrix &	coeffsmatrix,
		const std::vector< double > &	values )

friend

◆ operator- [3/4]

CoeffsMatrix operator-	(	const double	value,
		const CoeffsMatrix &	coeffsmatrix )

friend

◆ operator- [4/4]

CoeffsMatrix operator-	(	const std::vector< double > &	values,
		const CoeffsMatrix &	coeffsmatrix )

friend

Member Data Documentation

◆ action_pntr_

Action* PLMD::ves::CoeffsBase::action_pntr_

privateinherited

◆ active

bool PLMD::ves::CoeffsBase::active

privateinherited

◆ args_

std::vector<Value*> PLMD::ves::CoeffsBase::args_

privateinherited

◆ averaging_counter

unsigned int PLMD::ves::CoeffsMatrix::averaging_counter

private

◆ averaging_exp_decay_

unsigned int PLMD::ves::CoeffsMatrix::averaging_exp_decay_

private

◆ basisf_

std::vector<BasisFunctions*> PLMD::ves::CoeffsBase::basisf_

privateinherited

◆ coeffs_descriptions_

std::vector<std::string> PLMD::ves::CoeffsBase::coeffs_descriptions_

privateinherited

◆ coeffs_type_

enum PLMD::ves::CoeffsBase::CoeffsType PLMD::ves::CoeffsBase::coeffs_type_

privateinherited

◆ data

std::vector<double> PLMD::ves::CoeffsMatrix::data

private

◆ data_label_

std::string PLMD::ves::CoeffsBase::data_label_

privateinherited

◆ diagonal_

bool PLMD::ves::CoeffsMatrix::diagonal_

private

◆ dimension_labels_

std::vector<std::string> PLMD::ves::CoeffsBase::dimension_labels_

privateinherited

◆ field_iteration_

const std::string PLMD::ves::CoeffsBase::field_iteration_

privateinherited

◆ field_ncoeffs_total_

const std::string PLMD::ves::CoeffsBase::field_ncoeffs_total_

privateinherited

◆ field_ndimensions_

const std::string PLMD::ves::CoeffsBase::field_ndimensions_

privateinherited

◆ field_shape_prefix_

const std::string PLMD::ves::CoeffsBase::field_shape_prefix_

privateinherited

◆ field_time_

const std::string PLMD::ves::CoeffsBase::field_time_

privateinherited

◆ field_type_

const std::string PLMD::ves::CoeffsBase::field_type_

privateinherited

◆ indices_shape_

std::vector<unsigned int> PLMD::ves::CoeffsBase::indices_shape_

privateinherited

◆ iteration_and_time_active_

bool PLMD::ves::CoeffsBase::iteration_and_time_active_

privateinherited

◆ iteration_opt

unsigned int PLMD::ves::CoeffsBase::iteration_opt

privateinherited

◆ label_

std::string PLMD::ves::CoeffsBase::label_

privateinherited

◆ multicoeffs_

bool PLMD::ves::CoeffsBase::multicoeffs_

privateinherited

◆ multicoeffs_args_

std::vector<std::vector<Value*> > PLMD::ves::CoeffsBase::multicoeffs_args_

privateinherited

◆ multicoeffs_basisf_

std::vector<std::vector<BasisFunctions*> > PLMD::ves::CoeffsBase::multicoeffs_basisf_

privateinherited

◆ mycomm

Communicator& PLMD::ves::CoeffsMatrix::mycomm

private

◆ ncoeffs_

size_t PLMD::ves::CoeffsBase::ncoeffs_

privateinherited

◆ ncolumns_

size_t PLMD::ves::CoeffsMatrix::ncolumns_

private

◆ ndimensions_

unsigned int PLMD::ves::CoeffsBase::ndimensions_

privateinherited

◆ nrows_

size_t PLMD::ves::CoeffsMatrix::nrows_

private

◆ output_fmt_

std::string PLMD::ves::CoeffsBase::output_fmt_

privateinherited

◆ size_

size_t PLMD::ves::CoeffsMatrix::size_

private

◆ time_md

double PLMD::ves::CoeffsBase::time_md

privateinherited

◆ vesbias_pntr_

VesBias* PLMD::ves::CoeffsBase::vesbias_pntr_

privateinherited

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

ves/CoeffsMatrix.h
ves/CoeffsMatrix.cpp

Public Member Functions

Static Public Member Functions

Protected Member Functions

Private Types

Private Member Functions

Private Attributes

Friends

Member Enumeration Documentation

◆ CoeffsType

Constructor & Destructor Documentation

◆ CoeffsMatrix() [1/4]

◆ CoeffsMatrix() [2/4]

◆ CoeffsMatrix() [3/4]

◆ CoeffsMatrix() [4/4]

◆ ~CoeffsMatrix()

Member Function Documentation

◆ activate()

◆ addToAverage() [1/2]

◆ addToAverage() [2/2]

◆ addToValue() [1/2]

◆ addToValue() [2/2]

◆ addToValues() [1/3]

◆ addToValues() [2/3]

◆ addToValues() [3/3]

◆ averageMatrices() [1/2]

◆ averageMatrices() [2/2]

◆ checkCoeffsInfo()

◆ clear()

◆ deactivate()

◆ getAllCoeffsDescriptions()

◆ getAllDimensionLabels()

◆ getCoeffDescription() [1/2]

◆ getCoeffDescription() [2/2]

◆ getCoeffsInfoFromFile()

◆ getCommunicator()

◆ getDataAsVector()

◆ getDataLabel()

◆ getDimensionLabel()

◆ getIndex()

◆ getIndices()

◆ getIterationCounter()

◆ getIterationCounterAndTimeFromFile()

◆ getLabel()

◆ getMatrixIndex()

◆ getMaxValue()

◆ getMinValue()

◆ getOutputFmt()

◆ getPntrToAction()

◆ getPntrToVesBias()

◆ getSize()

◆ getTimeValue()

◆ getType()

◆ getTypeStr()

◆ getValue() [1/2]

◆ getValue() [2/2]

◆ indicesExist()

◆ initializeIndices()

◆ isActive()

◆ isDiagonal()

◆ isGenericCoeffs()

◆ isIterationCounterActive()

◆ isLinearBasisSetCoeffs()

◆ isMultiLinearBasisSetCoeffs()

◆ isSymmetric()

◆ linkAction()

◆ linkVesBias()

◆ numberOfCoeffs()

◆ numberOfDimensions()

◆ operator()() [1/4]

◆ operator()() [2/4]

◆ operator()() [3/4]

◆ operator()() [4/4]

◆ operator*()

◆ operator*=() [1/2]

◆ operator*=() [2/2]

◆ operator+() [1/2]

◆ operator+() [2/2]

◆ operator+=() [1/3]

◆ operator+=() [2/3]

◆ operator+=() [3/3]