#include <Grid.h>

Inheritance diagram for PLMD::SparseGrid:

Public Types
typedef size_t	index_t

Public Member Functions
	SparseGrid (const std::string &funcl, const std::vector< Value *> &args, const std::vector< std::string > &gmin, const std::vector< std::string > &gmax, const std::vector< unsigned > &nbin, bool dospline, bool usederiv)

index_t	getSize () const
	get grid size More...

index_t	getMaxSize () const

double	getValue (index_t index) const
	get grid value More...

double	getValueAndDerivatives (index_t index, std::vector< double > &der) const
	get grid value and derivatives More...

void	setValue (index_t index, double value)
	set grid value More...

void	setValueAndDerivatives (index_t index, double value, std::vector< double > &der)
	set grid value and derivatives More...

void	addValue (index_t index, double value)
	add to grid value More...

void	addValueAndDerivatives (index_t index, double value, std::vector< double > &der)
	add to grid value and derivatives More...

void	writeToFile (OFile &)
	dump grid on file More...

virtual	~SparseGrid ()

virtual double	getValue (index_t index) const
	this is to access to Grid:: version of these methods (allowing overloading of virtual methods) More...

virtual double	getValue (const std::vector< unsigned > &indices) const
	this is to access to Grid:: version of these methods (allowing overloading of virtual methods) More...

virtual double	getValue (const std::vector< double > &x) const
	this is to access to Grid:: version of these methods (allowing overloading of virtual methods) More...

virtual double	getValueAndDerivatives (index_t index, std::vector< double > &der) const
	get grid value and derivatives More...

virtual double	getValueAndDerivatives (const std::vector< unsigned > &indices, std::vector< double > &der) const

virtual double	getValueAndDerivatives (const std::vector< double > &x, std::vector< double > &der) const

virtual void	setValue (index_t index, double value)
	set grid value More...

virtual void	setValue (const std::vector< unsigned > &indices, double value)

virtual void	setValueAndDerivatives (index_t index, double value, std::vector< double > &der)
	set grid value and derivatives More...

virtual void	setValueAndDerivatives (const std::vector< unsigned > &indices, double value, std::vector< double > &der)

virtual void	addValue (index_t index, double value)
	add to grid value More...

virtual void	addValue (const std::vector< unsigned > &indices, double value)

virtual void	addValueAndDerivatives (index_t index, double value, std::vector< double > &der)
	add to grid value and derivatives More...

virtual void	addValueAndDerivatives (const std::vector< unsigned > &indices, double value, std::vector< double > &der)

void	Init (const std::string &funcl, const std::vector< std::string > &names, const std::vector< std::string > &gmin, const std::vector< std::string > &gmax, const std::vector< unsigned > &nbin, bool dospline, bool usederiv, bool doclear, const std::vector< bool > &isperiodic, const std::vector< std::string > &pmin, const std::vector< std::string > &pmax)
	this is the real initializator More...

std::vector< std::string >	getMin () const
	get lower boundary More...

std::vector< std::string >	getMax () const
	get upper boundary More...

std::vector< double >	getDx () const
	get bin size More...

double	getBinVolume () const
	get bin volume More...

std::vector< unsigned >	getNbin () const
	get number of bins More...

std::vector< bool >	getIsPeriodic () const
	get if periodic More...

unsigned	getDimension () const
	get grid dimension More...

std::vector< std::string >	getArgNames () const
	get argument names of this grid More...

std::vector< unsigned >	getIndices (index_t index) const
	methods to handle grid indices More...

std::vector< unsigned >	getIndices (const std::vector< double > &x) const

index_t	getIndex (const std::vector< unsigned > &indices) const

index_t	getIndex (const std::vector< double > &x) const

std::vector< double >	getPoint (index_t index) const

std::vector< double >	getPoint (const std::vector< unsigned > &indices) const

std::vector< double >	getPoint (const std::vector< double > &x) const

void	getPoint (index_t index, std::vector< double > &point) const
	faster versions relying on preallocated vectors More...

void	getPoint (const std::vector< unsigned > &indices, std::vector< double > &point) const

void	getPoint (const std::vector< double > &x, std::vector< double > &point) const

std::vector< index_t >	getNeighbors (index_t index, const std::vector< unsigned > &neigh) const
	get neighbors More...

std::vector< index_t >	getNeighbors (const std::vector< unsigned > &indices, const std::vector< unsigned > &neigh) const

std::vector< index_t >	getNeighbors (const std::vector< double > &x, const std::vector< unsigned > &neigh) const

void	writeHeader (OFile &file)
	write header for grid file More...

virtual double	getValue (const std::vector< unsigned > &indices) const

virtual double	getValue (const std::vector< double > &x) const

virtual double	getMinValue () const
	get minimum value More...

virtual double	getMaxValue () const
	get maximum value More...

virtual double	getValueAndDerivatives (const std::vector< unsigned > &indices, std::vector< double > &der) const

virtual double	getValueAndDerivatives (const std::vector< double > &x, std::vector< double > &der) const

double	getDifferenceFromContour (const std::vector< double > &x, std::vector< double > &der) const
	Get the difference from the contour. More...

void	findSetOfPointsOnContour (const double &target, const std::vector< bool > &nosearch, unsigned &npoints, std::vector< std::vector< double > > &points)
	Find a set of points on a contour in the function. More...

virtual void	setValue (const std::vector< unsigned > &indices, double value)

virtual void	setValueAndDerivatives (const std::vector< unsigned > &indices, double value, std::vector< double > &der)

virtual void	addValue (const std::vector< unsigned > &indices, double value)

virtual void	addValueAndDerivatives (const std::vector< unsigned > &indices, double value, std::vector< double > &der)

virtual void	scaleAllValuesAndDerivatives (const double &scalef)
	Scale all grid values and derivatives by a constant factor. More...

virtual void	logAllValuesAndDerivatives (const double &scalef)
	Takes the scalef times the logarithm of all grid values and derivatives. More...

virtual void	setMinToZero ()
	Set the minimum value of the grid to zero and translates accordingly. More...

virtual void	applyFunctionAllValuesAndDerivatives (double(func)(double val), double(funcder)(double valder))
	apply function: takes pointer to function that accepts a double and apply More...

void	addKernel (const KernelFunctions &kernel)
	add a kernel function to the grid More...

void	writeCubeFile (OFile &, const double &lunit)
	dump grid to gaussian cube file More...

Grid	project (const std::vector< std::string > &proj, WeightBase *ptr2obj)
	project a high dimensional grid onto a low dimensional one: this should be changed at some time to enable many types of weighting More...

void	projectOnLowDimension (double &val, std::vector< int > &varHigh, WeightBase *ptr2obj)

void	setOutputFmt (const std::string &ss)
	set output format More...

double	integrate (std::vector< unsigned > &npoints)
	Integrate the function calculated on the grid. More...

void	mpiSumValuesAndDerivatives (Communicator &comm)

Static Public Member Functions
static Grid *	create (const std::string &, const std::vector< Value *> &, IFile &, bool, bool, bool)
	read grid from file More...

static Grid *	create (const std::string &, const std::vector< Value *> &, IFile &, const std::vector< std::string > &, const std::vector< std::string > &, const std::vector< unsigned > &, bool, bool, bool)
	read grid from file and check boundaries are what is expected from input More...

Protected Member Functions
void	clear ()
	clear grid More...

std::vector< index_t >	getSplineNeighbors (const std::vector< unsigned > &indices) const
	get "neighbors" for spline More...

Protected Attributes
std::string	funcname

std::vector< std::string >	argnames

std::vector< std::string >	str_min_

std::vector< std::string >	str_max_

std::vector< double >	min_

std::vector< double >	max_

std::vector< double >	dx_

std::vector< unsigned >	nbin_

std::vector< bool >	pbc_

index_t	maxsize_

unsigned	dimension_

bool	dospline_

bool	usederiv_

std::string	fmt_

Private Types
typedef std::map< index_t, double >::const_iterator	iterator

typedef std::map< index_t, std::vector< double > >::const_iterator	iterator_der

Private Attributes
std::map< index_t, double >	map_

std::map< index_t, std::vector< double > >	der_

Member Typedef Documentation

◆ index_t

typedef size_t PLMD::Grid::index_t

inherited

◆ iterator

typedef std::map<index_t,double>::const_iterator PLMD::SparseGrid::iterator

private

◆ iterator_der

typedef std::map<index_t,std::vector<double> >::const_iterator PLMD::SparseGrid::iterator_der

private

Constructor & Destructor Documentation

◆ SparseGrid()

PLMD::SparseGrid::SparseGrid	(	const std::string &	funcl,
		const std::vector< Value *> &	args,
		const std::vector< std::string > &	gmin,
		const std::vector< std::string > &	gmax,
		const std::vector< unsigned > &	nbin,
		bool	dospline,
		bool	usederiv
	)

inline

◆ ~SparseGrid()

virtual PLMD::SparseGrid::~SparseGrid ( )

inlinevirtual

Member Function Documentation

◆ addKernel()

void PLMD::Grid::addKernel ( const KernelFunctions & kernel )

inherited

add a kernel function to the grid

◆ addValue() [1/4]

void PLMD::Grid::addValue	(	const std::vector< unsigned > &	indices,
		double	value
	)

virtualinherited

◆ addValue() [2/4]

void PLMD::Grid::addValue

◆ addValue() [3/4]

void PLMD::Grid::addValue

add to grid value

◆ addValue() [4/4]

void PLMD::SparseGrid::addValue	(	index_t	index,
		double	value
	)

virtual

add to grid value

Reimplemented from PLMD::Grid.

◆ addValueAndDerivatives() [1/4]

void PLMD::Grid::addValueAndDerivatives	(	const std::vector< unsigned > &	indices,
		double	value,
		std::vector< double > &	der
	)

virtualinherited

◆ addValueAndDerivatives() [2/4]

void PLMD::Grid::addValueAndDerivatives

add to grid value and derivatives

◆ addValueAndDerivatives() [3/4]

void PLMD::Grid::addValueAndDerivatives

◆ addValueAndDerivatives() [4/4]

void PLMD::SparseGrid::addValueAndDerivatives	(	index_t	index,
		double	value,
		std::vector< double > &	der
	)

virtual

add to grid value and derivatives

Reimplemented from PLMD::Grid.

◆ applyFunctionAllValuesAndDerivatives()

void PLMD::Grid::applyFunctionAllValuesAndDerivatives	(	double(*)(double val)	func,
		double(*)(double valder)	funcder
	)

virtualinherited

apply function: takes pointer to function that accepts a double and apply

◆ clear()

void PLMD::SparseGrid::clear ( )

protectedvirtual

clear grid

Reimplemented from PLMD::Grid.

◆ create() [1/2]

Grid * PLMD::Grid::create	(	const std::string &	funcl,
		const std::vector< Value *> &	args,
		IFile &	ifile,
		bool	dosparse,
		bool	dospline,
		bool	doder
	)

staticinherited

read grid from file

◆ create() [2/2]

Grid * PLMD::Grid::create	(	const std::string &	funcl,
		const std::vector< Value *> &	args,
		IFile &	ifile,
		const std::vector< std::string > &	gmin,
		const std::vector< std::string > &	gmax,
		const std::vector< unsigned > &	nbin,
		bool	dosparse,
		bool	dospline,
		bool	doder
	)

staticinherited

read grid from file and check boundaries are what is expected from input

◆ findSetOfPointsOnContour()

void PLMD::Grid::findSetOfPointsOnContour	(	const double &	target,
		const std::vector< bool > &	nosearch,
		unsigned &	npoints,
		std::vector< std::vector< double > > &	points
	)

inherited

Find a set of points on a contour in the function.

◆ getArgNames()

vector< string > PLMD::Grid::getArgNames ( ) const

inherited

get argument names of this grid

◆ getBinVolume()

double PLMD::Grid::getBinVolume ( ) const

inherited

get bin volume

◆ getDifferenceFromContour()

double PLMD::Grid::getDifferenceFromContour	(	const std::vector< double > &	x,
		std::vector< double > &	der
	)		const

inherited

Get the difference from the contour.

◆ getDimension()

unsigned PLMD::Grid::getDimension ( ) const

inherited

get grid dimension

◆ getDx()

vector< double > PLMD::Grid::getDx ( ) const

inherited

get bin size

◆ getIndex() [1/2]

Grid::index_t PLMD::Grid::getIndex ( const std::vector< unsigned > & indices ) const

inherited

◆ getIndex() [2/2]

Grid::index_t PLMD::Grid::getIndex ( const std::vector< double > & x ) const

inherited

◆ getIndices() [1/2]

vector< unsigned > PLMD::Grid::getIndices ( index_t index ) const

inherited

methods to handle grid indices

◆ getIndices() [2/2]

vector< unsigned > PLMD::Grid::getIndices ( const std::vector< double > & x ) const

inherited

◆ getIsPeriodic()

vector< bool > PLMD::Grid::getIsPeriodic ( ) const

inherited

get if periodic

◆ getMax()

vector< std::string > PLMD::Grid::getMax ( ) const

inherited

get upper boundary

◆ getMaxSize()

Grid::index_t PLMD::SparseGrid::getMaxSize ( ) const

◆ getMaxValue()

double PLMD::Grid::getMaxValue ( ) const

virtualinherited

get maximum value

◆ getMin()

vector< std::string > PLMD::Grid::getMin ( ) const

inherited

get lower boundary

◆ getMinValue()

double PLMD::Grid::getMinValue ( ) const

virtualinherited

get minimum value

◆ getNbin()

vector< unsigned > PLMD::Grid::getNbin ( ) const

inherited

get number of bins

◆ getNeighbors() [1/3]

vector< Grid::index_t > PLMD::Grid::getNeighbors	(	index_t	index,
		const std::vector< unsigned > &	neigh
	)		const

inherited

get neighbors

◆ getNeighbors() [2/3]

vector< Grid::index_t > PLMD::Grid::getNeighbors	(	const std::vector< unsigned > &	indices,
		const std::vector< unsigned > &	neigh
	)		const

inherited

◆ getNeighbors() [3/3]

vector< Grid::index_t > PLMD::Grid::getNeighbors	(	const std::vector< double > &	x,
		const std::vector< unsigned > &	neigh
	)		const

inherited

◆ getPoint() [1/6]

vector< double > PLMD::Grid::getPoint ( index_t index ) const

inherited

◆ getPoint() [2/6]

vector< double > PLMD::Grid::getPoint ( const std::vector< unsigned > & indices ) const

inherited

◆ getPoint() [3/6]

vector< double > PLMD::Grid::getPoint ( const std::vector< double > & x ) const

inherited

◆ getPoint() [4/6]

void PLMD::Grid::getPoint	(	index_t	index,
		std::vector< double > &	point
	)		const

inherited

faster versions relying on preallocated vectors

◆ getPoint() [5/6]

void PLMD::Grid::getPoint	(	const std::vector< unsigned > &	indices,
		std::vector< double > &	point
	)		const

inherited

◆ getPoint() [6/6]

void PLMD::Grid::getPoint	(	const std::vector< double > &	x,
		std::vector< double > &	point
	)		const

inherited

◆ getSize()

Grid::index_t PLMD::SparseGrid::getSize ( ) const

virtual

get grid size

Reimplemented from PLMD::Grid.

◆ getSplineNeighbors()

vector< Grid::index_t > PLMD::Grid::getSplineNeighbors ( const std::vector< unsigned > & indices ) const

protectedinherited

get "neighbors" for spline

◆ getValue() [1/6]

double PLMD::Grid::getValue ( const std::vector< unsigned > & indices ) const

virtualinherited

◆ getValue() [2/6]

double PLMD::Grid::getValue ( const std::vector< double > & x ) const

virtualinherited

◆ getValue() [3/6]

double PLMD::Grid::getValue

this is to access to Grid:: version of these methods (allowing overloading of virtual methods)

◆ getValue() [4/6]

double PLMD::Grid::getValue

this is to access to Grid:: version of these methods (allowing overloading of virtual methods)

◆ getValue() [5/6]

double PLMD::Grid::getValue

this is to access to Grid:: version of these methods (allowing overloading of virtual methods)

◆ getValue() [6/6]

double PLMD::SparseGrid::getValue ( index_t index ) const

virtual

get grid value

Reimplemented from PLMD::Grid.

◆ getValueAndDerivatives() [1/6]

double PLMD::Grid::getValueAndDerivatives	(	const std::vector< unsigned > &	indices,
		std::vector< double > &	der
	)		const

virtualinherited

◆ getValueAndDerivatives() [2/6]

double PLMD::Grid::getValueAndDerivatives	(	const std::vector< double > &	x,
		std::vector< double > &	der
	)		const

virtualinherited

◆ getValueAndDerivatives() [3/6]

double PLMD::Grid::getValueAndDerivatives

◆ getValueAndDerivatives() [4/6]

double PLMD::Grid::getValueAndDerivatives

get grid value and derivatives

◆ getValueAndDerivatives() [5/6]

double PLMD::Grid::getValueAndDerivatives

◆ getValueAndDerivatives() [6/6]

double PLMD::SparseGrid::getValueAndDerivatives	(	index_t	index,
		std::vector< double > &	der
	)		const

virtual

get grid value and derivatives

Reimplemented from PLMD::Grid.

◆ Init()

void PLMD::Grid::Init	(	const std::string &	funcl,
		const std::vector< std::string > &	names,
		const std::vector< std::string > &	gmin,
		const std::vector< std::string > &	gmax,
		const std::vector< unsigned > &	nbin,
		bool	dospline,
		bool	usederiv,
		bool	doclear,
		const std::vector< bool > &	isperiodic,
		const std::vector< std::string > &	pmin,
		const std::vector< std::string > &	pmax
	)

inherited

this is the real initializator

◆ integrate()

double PLMD::Grid::integrate ( std::vector< unsigned > & npoints )

inherited

Integrate the function calculated on the grid.

◆ logAllValuesAndDerivatives()

void PLMD::Grid::logAllValuesAndDerivatives ( const double & scalef )

virtualinherited

Takes the scalef times the logarithm of all grid values and derivatives.

◆ mpiSumValuesAndDerivatives()

void PLMD::Grid::mpiSumValuesAndDerivatives ( Communicator & comm )

inherited

◆ project()

Grid PLMD::Grid::project	(	const std::vector< std::string > &	proj,
		WeightBase *	ptr2obj
	)

inherited

project a high dimensional grid onto a low dimensional one: this should be changed at some time to enable many types of weighting

◆ projectOnLowDimension()

void PLMD::Grid::projectOnLowDimension	(	double &	val,
		std::vector< int > &	varHigh,
		WeightBase *	ptr2obj
	)

inherited

◆ scaleAllValuesAndDerivatives()

void PLMD::Grid::scaleAllValuesAndDerivatives ( const double & scalef )

virtualinherited

Scale all grid values and derivatives by a constant factor.

◆ setMinToZero()

void PLMD::Grid::setMinToZero ( )

virtualinherited

Set the minimum value of the grid to zero and translates accordingly.

◆ setOutputFmt()

void PLMD::Grid::setOutputFmt ( const std::string & ss )

inlineinherited

set output format

◆ setValue() [1/4]

void PLMD::Grid::setValue	(	const std::vector< unsigned > &	indices,
		double	value
	)

virtualinherited

◆ setValue() [2/4]

void PLMD::Grid::setValue

◆ setValue() [3/4]

void PLMD::Grid::setValue

set grid value

◆ setValue() [4/4]

void PLMD::SparseGrid::setValue	(	index_t	index,
		double	value
	)

virtual

set grid value

Reimplemented from PLMD::Grid.

◆ setValueAndDerivatives() [1/4]

void PLMD::Grid::setValueAndDerivatives	(	const std::vector< unsigned > &	indices,
		double	value,
		std::vector< double > &	der
	)

virtualinherited

◆ setValueAndDerivatives() [2/4]

void PLMD::Grid::setValueAndDerivatives

set grid value and derivatives

◆ setValueAndDerivatives() [3/4]

void PLMD::Grid::setValueAndDerivatives

◆ setValueAndDerivatives() [4/4]

void PLMD::SparseGrid::setValueAndDerivatives	(	index_t	index,
		double	value,
		std::vector< double > &	der
	)

virtual

set grid value and derivatives

Reimplemented from PLMD::Grid.

◆ writeCubeFile()

void PLMD::Grid::writeCubeFile	(	OFile &	ofile,
		const double &	lunit
	)

inherited

dump grid to gaussian cube file

◆ writeHeader()

void PLMD::Grid::writeHeader ( OFile & file )

inherited

write header for grid file

◆ writeToFile()

void PLMD::SparseGrid::writeToFile ( OFile & ofile )

virtual

dump grid on file

Reimplemented from PLMD::Grid.

Member Data Documentation

◆ argnames

std::vector<std::string> PLMD::Grid::argnames

protectedinherited

◆ der_

std::map< index_t,std::vector<double> > PLMD::SparseGrid::der_

private

◆ dimension_

unsigned PLMD::Grid::dimension_

protectedinherited

◆ dospline_

bool PLMD::Grid::dospline_

protectedinherited

◆ dx_

std::vector<double> PLMD::Grid::dx_

protectedinherited

◆ fmt_

std::string PLMD::Grid::fmt_

protectedinherited

◆ funcname

std::string PLMD::Grid::funcname

protectedinherited

◆ map_

std::map<index_t,double> PLMD::SparseGrid::map_

private

◆ max_

std::vector<double> PLMD::Grid::max_

protectedinherited

◆ maxsize_

index_t PLMD::Grid::maxsize_

protectedinherited

◆ min_

std::vector<double> PLMD::Grid::min_

protectedinherited

◆ nbin_

std::vector<unsigned> PLMD::Grid::nbin_

protectedinherited

◆ pbc_

std::vector<bool> PLMD::Grid::pbc_

protectedinherited

◆ str_max_

std::vector<std::string> PLMD::Grid::str_max_

protectedinherited

◆ str_min_

std::vector<std::string> PLMD::Grid::str_min_

protectedinherited

◆ usederiv_

bool PLMD::Grid::usederiv_

protectedinherited

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

tools/Grid.h
tools/Grid.cpp

Public Types

Public Member Functions

Static Public Member Functions

Protected Member Functions

Protected Attributes

Private Types

Private Attributes

Member Typedef Documentation

◆ index_t

◆ iterator

◆ iterator_der

Constructor & Destructor Documentation

◆ SparseGrid()

◆ ~SparseGrid()

Member Function Documentation

◆ addKernel()

◆ addValue() [1/4]

◆ addValue() [2/4]

◆ addValue() [3/4]

◆ addValue() [4/4]

◆ addValueAndDerivatives() [1/4]

◆ addValueAndDerivatives() [2/4]

◆ addValueAndDerivatives() [3/4]

◆ addValueAndDerivatives() [4/4]

◆ applyFunctionAllValuesAndDerivatives()

◆ clear()

◆ create() [1/2]

◆ create() [2/2]

◆ findSetOfPointsOnContour()

◆ getArgNames()

◆ getBinVolume()

◆ getDifferenceFromContour()

◆ getDimension()

◆ getDx()

◆ getIndex() [1/2]

◆ getIndex() [2/2]

◆ getIndices() [1/2]

◆ getIndices() [2/2]

◆ getIsPeriodic()

◆ getMax()

◆ getMaxSize()

◆ getMaxValue()

◆ getMin()

◆ getMinValue()

◆ getNbin()

◆ getNeighbors() [1/3]

◆ getNeighbors() [2/3]

◆ getNeighbors() [3/3]

◆ getPoint() [1/6]

◆ getPoint() [2/6]

◆ getPoint() [3/6]

◆ getPoint() [4/6]

◆ getPoint() [5/6]

◆ getPoint() [6/6]

◆ getSize()

◆ getSplineNeighbors()

◆ getValue() [1/6]

◆ getValue() [2/6]

◆ getValue() [3/6]

◆ getValue() [4/6]

◆ getValue() [5/6]

◆ getValue() [6/6]

◆ getValueAndDerivatives() [1/6]

◆ getValueAndDerivatives() [2/6]

◆ getValueAndDerivatives() [3/6]

◆ getValueAndDerivatives() [4/6]

◆ getValueAndDerivatives() [5/6]

◆ getValueAndDerivatives() [6/6]

◆ Init()

◆ integrate()

◆ logAllValuesAndDerivatives()

◆ mpiSumValuesAndDerivatives()

◆ project()

◆ projectOnLowDimension()

◆ scaleAllValuesAndDerivatives()

◆ setMinToZero()

◆ setOutputFmt()

◆ setValue() [1/4]

◆ setValue() [2/4]

◆ setValue() [3/4]