PLMD::SparseGrid Class Reference

#include <Grid.h>

Inheritance diagram for PLMD::SparseGrid:

Public Types
typedef std::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)
virtual	~SparseGrid ()=default
void	addKernel (const KernelFunctions &kernel)
	add a kernel function to the grid
void	addValue (const std::vector< unsigned > &indices, double value)
void	addValue (index_t index, double value) override
	add to grid value
void	addValueAndDerivatives (const std::vector< unsigned > &indices, double value, std::vector< double > &der)
void	addValueAndDerivatives (index_t index, double value, std::vector< double > &der) override
	add to grid value and derivatives
double	findMaximalPathMinimum (const std::vector< double > &source, const std::vector< double > &sink)
	Find the maximum over paths of the minimum value of the gridded function along the paths for all paths of neighboring grid lattice points from a source point to a sink point.
std::vector< std::string >	getArgNames () const
	get argument names of this grid
double	getBinVolume () const
	get bin volume
unsigned	getDimension () const
	get grid dimension
std::vector< double >	getDx () const
	get bin size
double	getDx (index_t j) const
index_t	getIndex (const std::vector< double > &x) const
index_t	getIndex (const std::vector< unsigned > &indices) const
index_t	getIndex (const unsigned *indices, std::size_t indices_size) const
std::vector< unsigned >	getIndices (const std::vector< double > &x) const
void	getIndices (const std::vector< double > &x, std::vector< unsigned > &rindex) const
void	getIndices (const std::vector< double > &x, unsigned *rindex_data, std::size_t rindex_size) const
std::vector< unsigned >	getIndices (index_t index) const
void	getIndices (index_t index, std::vector< unsigned > &rindex) const
	methods to handle grid indices
void	getIndices (index_t index, unsigned *rindex_data, std::size_t rindex_size) const
std::vector< bool >	getIsPeriodic () const
	get if periodic
std::vector< std::string >	getMax () const
	get upper boundary
index_t	getMaxSize () const
double	getMaxValue () const override
	get maximum value
std::vector< std::string >	getMin () const
	get lower boundary
double	getMinValue () const override
	get minimum value
std::vector< unsigned >	getNbin () const
	get number of bins
std::vector< index_t >	getNearestNeighbors (const index_t index) const
	get nearest neighbors (those separated by exactly one lattice unit)
std::vector< index_t >	getNearestNeighbors (const std::vector< unsigned > &indices) const
std::vector< index_t >	getNeighbors (const std::vector< double > &x, const std::vector< unsigned > &neigh) const
std::vector< index_t >	getNeighbors (const std::vector< unsigned > &indices, const std::vector< unsigned > &neigh) const
std::vector< index_t >	getNeighbors (index_t index, const std::vector< unsigned > &neigh) const
	get neighbors
std::vector< double >	getPoint (const std::vector< double > &x) const
void	getPoint (const std::vector< double > &x, std::vector< double > &point) const
std::vector< double >	getPoint (const std::vector< unsigned > &indices) const
void	getPoint (const std::vector< unsigned > &indices, std::vector< double > &point) const
void	getPoint (const unsigned *indices_data, std::size_t indices_size, double *point, std::size_t point_size) const
void	getPoint (const unsigned *indices_data, std::size_t indices_size, std::vector< double > &point) const
std::vector< double >	getPoint (index_t index) const
void	getPoint (index_t index, std::vector< double > &point) const
	faster versions relying on preallocated vectors
index_t	getSize () const override
	get grid size
double	getValue (const std::vector< double > &x) const
	this is to access to Grid:: version of these methods (allowing overloading of virtual methods)
double	getValue (const std::vector< unsigned > &indices) const
	this is to access to Grid:: version of these methods (allowing overloading of virtual methods)
double	getValue (index_t index) const override
	get grid value
double	getValueAndDerivatives (const std::vector< double > &x, std::vector< double > &der) const
double	getValueAndDerivatives (const std::vector< unsigned > &indices, std::vector< double > &der) const
double	getValueAndDerivatives (index_t index, double *der, std::size_t der_size) const override
	get grid value and derivatives
double	getValueAndDerivatives (index_t index, std::vector< double > &der) const
bool	hasDerivatives () const
	get if the grid has derivatives
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, const std::vector< bool > &isperiodic, const std::vector< std::string > &pmin, const std::vector< std::string > &pmax)
	this is the real initializator
void	resetToDefaultOutputFmt ()
	reset output format to the default %14.9f format
void	setOutputFmt (const std::string &ss)
	set output format
void	setValue (const std::vector< unsigned > &indices, double value)
void	setValue (index_t index, double value) override
	set grid value
void	setValueAndDerivatives (const std::vector< unsigned > &indices, double value, std::vector< double > &der)
void	setValueAndDerivatives (index_t index, double value, std::vector< double > &der) override
	set grid value and derivatives
void	writeCubeFile (OFile &, const double &lunit)
	dump grid to gaussian cube file
void	writeHeader (OFile &file)
	write header for grid file
void	writeToFile (OFile &) override
	dump grid on file

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

Static Public Attributes
static constexpr std::size_t	maxdim =16
	Maximum dimension (exaggerated value).

Protected Member Functions
unsigned	getSplineNeighbors (const unsigned *indices, std::size_t indices_size, index_t *neighbors, std::size_t neighbors_size) const
	get "neighbors" for spline

Protected Attributes
AcceleratorHandler	accelerator
std::vector< std::string >	argnames
unsigned	dimension_
bool	dospline_
std::vector< double >	dx_
std::string	fmt_
std::string	funcname
std::vector< double >	max_
index_t	maxsize_
std::vector< double >	min_
std::vector< unsigned >	nbin_
std::vector< bool >	pbc_
std::vector< std::string >	str_max_
std::vector< std::string >	str_min_
bool	usederiv_

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

Member Typedef Documentation

index_t

typedef std::size_t PLMD::GridBase::index_t

inherited

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 ( )

virtualdefault

Member Function Documentation

addKernel()

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

inherited

add a kernel function to the grid

addValue() [1/2]

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

addValue() [2/2]

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

overridevirtual

add to grid value

Implements PLMD::GridBase.

addValueAndDerivatives() [1/2]

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

addValueAndDerivatives() [2/2]

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

overridevirtual

add to grid value and derivatives

Implements PLMD::GridBase.

create() [1/2]

std::unique_ptr< GridBase > PLMD::GridBase::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]

std::unique_ptr< GridBase > PLMD::GridBase::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

findMaximalPathMinimum()

double PLMD::GridBase::findMaximalPathMinimum ( const std::vector< double > & source, const std::vector< double > & sink )

inherited

Find the maximum over paths of the minimum value of the gridded function along the paths for all paths of neighboring grid lattice points from a source point to a sink point.

getArgNames()

std::vector< std::string > PLMD::GridBase::getArgNames ( ) const

inherited

get argument names of this grid

getBinVolume()

double PLMD::GridBase::getBinVolume ( ) const

inherited

get bin volume

getDimension()

unsigned PLMD::GridBase::getDimension ( ) const

inherited

get grid dimension

getDx() [1/2]

std::vector< double > PLMD::GridBase::getDx ( ) const

inherited

get bin size

getDx() [2/2]

double PLMD::GridBase::getDx ( index_t j ) const

inherited

getIndex() [1/3]

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

inlineinherited

getIndex() [2/3]

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

inlineinherited

getIndex() [3/3]

GridBase::index_t PLMD::GridBase::getIndex ( const unsigned * indices, std::size_t indices_size ) const

inlineinherited

getIndices() [1/6]

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

inlineinherited

getIndices() [2/6]

void PLMD::GridBase::getIndices ( const std::vector< double > & x, std::vector< unsigned > & rindex ) const

inlineinherited

getIndices() [3/6]

void PLMD::GridBase::getIndices ( const std::vector< double > & x, unsigned * rindex_data, std::size_t rindex_size ) const

inlineinherited

getIndices() [4/6]

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

inlineinherited

getIndices() [5/6]

void PLMD::GridBase::getIndices ( index_t index, std::vector< unsigned > & rindex ) const

inlineinherited

methods to handle grid indices

getIndices() [6/6]

void PLMD::GridBase::getIndices ( index_t index, unsigned * rindex_data, std::size_t rindex_size ) const

inlineinherited

getIsPeriodic()

std::vector< bool > PLMD::GridBase::getIsPeriodic ( ) const

inherited

get if periodic

getMax()

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

inherited

get upper boundary

getMaxSize()

Grid::index_t PLMD::SparseGrid::getMaxSize

(

)

const

getMaxValue()

double PLMD::SparseGrid::getMaxValue ( ) const

overridevirtual

get maximum value

Implements PLMD::GridBase.

getMin()

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

inherited

get lower boundary

getMinValue()

double PLMD::SparseGrid::getMinValue ( ) const

overridevirtual

get minimum value

Implements PLMD::GridBase.

getNbin()

std::vector< unsigned > PLMD::GridBase::getNbin ( ) const

inherited

get number of bins

getNearestNeighbors() [1/2]

std::vector< GridBase::index_t > PLMD::GridBase::getNearestNeighbors ( const index_t index ) const

inherited

get nearest neighbors (those separated by exactly one lattice unit)

getNearestNeighbors() [2/2]

std::vector< GridBase::index_t > PLMD::GridBase::getNearestNeighbors ( const std::vector< unsigned > & indices ) const

inherited

getNeighbors() [1/3]

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

inlineinherited

getNeighbors() [2/3]

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

inlineinherited

getNeighbors() [3/3]

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

inlineinherited

get neighbors

getPoint() [1/8]

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

inlineinherited

getPoint() [2/8]

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

inlineinherited

getPoint() [3/8]

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

inlineinherited

getPoint() [4/8]

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

inlineinherited

getPoint() [5/8]

void PLMD::GridBase::getPoint ( const unsigned * indices_data, std::size_t indices_size, double * point, std::size_t point_size ) const

inlineinherited

getPoint() [6/8]

void PLMD::GridBase::getPoint ( const unsigned * indices_data, std::size_t indices_size, std::vector< double > & point ) const

inlineinherited

getPoint() [7/8]

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

inlineinherited

getPoint() [8/8]

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

inlineinherited

faster versions relying on preallocated vectors

getSize()

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

overridevirtual

get grid size

Implements PLMD::GridBase.

getSplineNeighbors()

unsigned PLMD::GridBase::getSplineNeighbors ( const unsigned * indices, std::size_t indices_size, index_t * neighbors, std::size_t neighbors_size ) const

protectedinherited

get "neighbors" for spline

getValue() [1/3]

double PLMD::GridBase::getValue

(

const std::vector< double > &

x

)

const

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

getValue() [2/3]

double PLMD::GridBase::getValue

(

const std::vector< unsigned > &

indices

)

const

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

getValue() [3/3]

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

overridevirtual

get grid value

Implements PLMD::GridBase.

getValueAndDerivatives() [1/4]

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

getValueAndDerivatives() [2/4]

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

getValueAndDerivatives() [3/4]

double PLMD::SparseGrid::getValueAndDerivatives ( index_t index, double * der, std::size_t der_size ) const

overridevirtual

get grid value and derivatives

Implements PLMD::GridBase.

getValueAndDerivatives() [4/4]

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

hasDerivatives()

bool PLMD::GridBase::hasDerivatives ( ) const

inlineinherited

get if the grid has derivatives

Init()

void PLMD::GridBase::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, const std::vector< bool > & isperiodic, const std::vector< std::string > & pmin, const std::vector< std::string > & pmax )

inherited

this is the real initializator

resetToDefaultOutputFmt()

void PLMD::GridBase::resetToDefaultOutputFmt ( )

inlineinherited

reset output format to the default %14.9f format

setOutputFmt()

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

inlineinherited

set output format

setValue() [1/2]

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

setValue() [2/2]

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

overridevirtual

set grid value

Implements PLMD::GridBase.

setValueAndDerivatives() [1/2]

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

setValueAndDerivatives() [2/2]

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

overridevirtual

set grid value and derivatives

Implements PLMD::GridBase.

writeCubeFile()

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

inherited

dump grid to gaussian cube file

writeHeader()

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

inherited

write header for grid file

writeToFile()

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

overridevirtual

dump grid on file

Implements PLMD::GridBase.

Member Data Documentation

accelerator

AcceleratorHandler PLMD::GridBase::accelerator

protectedinherited

argnames

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

protectedinherited

der_

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

private

dimension_

unsigned PLMD::GridBase::dimension_

protectedinherited

dospline_

bool PLMD::GridBase::dospline_

protectedinherited

dx_

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

protectedinherited

fmt_

std::string PLMD::GridBase::fmt_

protectedinherited

funcname

std::string PLMD::GridBase::funcname

protectedinherited

map_

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

private

max_

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

protectedinherited

maxdim

std::size_t PLMD::GridBase::maxdim =16

staticconstexprinherited

Maximum dimension (exaggerated value).

Can be used to replace local std::vectors with std::arrays (allocated on stack).

maxsize_

index_t PLMD::GridBase::maxsize_

protectedinherited

min_

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

protectedinherited

nbin_

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

protectedinherited

pbc_

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

protectedinherited

str_max_

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

protectedinherited

str_min_

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

protectedinherited

usederiv_

bool PLMD::GridBase::usederiv_

protectedinherited

---

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

• tools/Grid.h
• tools/Grid.cpp