PLMD::GridBase Class Reference

#include <Grid.h>

Inheritance diagram for PLMD::GridBase:

Classes
class	AcceleratorBase
	Auxiliary class for accelerating grid calculations. More...
class	AcceleratorHandler
	Auxiliary class for managing AcceleratorBase. More...

Public Types
typedef std::size_t	index_t

Public Member Functions
	GridBase (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 constructor here is not Value-aware
	GridBase (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)
	this constructor here is Value-aware
virtual	~GridBase ()=default
void	addKernel (const KernelFunctions &kernel)
	add a kernel function to the grid
void	addValue (const std::vector< unsigned > &indices, double value)
virtual void	addValue (index_t index, double value)=0
	add to grid value
void	addValueAndDerivatives (const std::vector< unsigned > &indices, double value, std::vector< double > &der)
virtual void	addValueAndDerivatives (index_t index, double value, std::vector< double > &der)=0
	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
virtual double	getMaxValue () const =0
	get maximum value
std::vector< std::string >	getMin () const
	get lower boundary
virtual double	getMinValue () const =0
	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
virtual index_t	getSize () const =0
	get grid size
double	getValue (const std::vector< double > &x) const
double	getValue (const std::vector< unsigned > &indices) const
virtual double	getValue (index_t index) const =0
	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
virtual double	getValueAndDerivatives (index_t index, double *der, std::size_t der_size) const =0
	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)
virtual void	setValue (index_t index, double value)=0
	set grid value
void	setValueAndDerivatives (const std::vector< unsigned > &indices, double value, std::vector< double > &der)
virtual void	setValueAndDerivatives (index_t index, double value, std::vector< double > &der)=0
	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
virtual void	writeToFile (OFile &)=0
	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_

Member Typedef Documentation

index_t

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

Constructor & Destructor Documentation

GridBase() [1/2]

PLMD::GridBase::GridBase	(	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 )

this constructor here is Value-aware

GridBase() [2/2]

PLMD::GridBase::GridBase	(	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 constructor here is not Value-aware

~GridBase()

virtual PLMD::GridBase::~GridBase ( )

virtualdefault

Member Function Documentation

addKernel()

void PLMD::GridBase::addKernel

(

const KernelFunctions &

kernel

)

add a kernel function to the grid

addValue() [1/2]

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

addValue() [2/2]

virtual void PLMD::GridBase::addValue ( index_t index, double value )

pure virtual

add to grid value

Implemented in PLMD::Grid, and PLMD::SparseGrid.

addValueAndDerivatives() [1/2]

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

addValueAndDerivatives() [2/2]

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

pure virtual

add to grid value and derivatives

Implemented in PLMD::Grid, and PLMD::SparseGrid.

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 )

static

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 )

static

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 )

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

get argument names of this grid

getBinVolume()

double PLMD::GridBase::getBinVolume

(

)

const

get bin volume

getDimension()

unsigned PLMD::GridBase::getDimension

(

)

const

get grid dimension

getDx() [1/2]

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

(

)

const

get bin size

getDx() [2/2]

double PLMD::GridBase::getDx

(

index_t

j

)

const

getIndex() [1/3]

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

inline

getIndex() [2/3]

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

inline

getIndex() [3/3]

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

inline

getIndices() [1/6]

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

inline

getIndices() [2/6]

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

inline

getIndices() [3/6]

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

inline

getIndices() [4/6]

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

inline

getIndices() [5/6]

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

inline

methods to handle grid indices

getIndices() [6/6]

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

inline

getIsPeriodic()

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

(

)

const

get if periodic

getMax()

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

(

)

const

get upper boundary

getMaxValue()

virtual double PLMD::GridBase::getMaxValue ( ) const

pure virtual

get maximum value

Implemented in PLMD::Grid, and PLMD::SparseGrid.

getMin()

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

(

)

const

get lower boundary

getMinValue()

virtual double PLMD::GridBase::getMinValue ( ) const

pure virtual

get minimum value

Implemented in PLMD::Grid, and PLMD::SparseGrid.

getNbin()

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

(

)

const

get number of bins

getNearestNeighbors() [1/2]

std::vector< GridBase::index_t > PLMD::GridBase::getNearestNeighbors

(

const index_t

index

)

const

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

getNeighbors() [1/3]

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

inline

getNeighbors() [2/3]

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

inline

getNeighbors() [3/3]

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

inline

get neighbors

getPoint() [1/8]

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

inline

getPoint() [2/8]

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

inline

getPoint() [3/8]

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

inline

getPoint() [4/8]

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

inline

getPoint() [5/8]

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

inline

getPoint() [6/8]

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

inline

getPoint() [7/8]

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

inline

getPoint() [8/8]

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

inline

faster versions relying on preallocated vectors

getSize()

virtual index_t PLMD::GridBase::getSize ( ) const

pure virtual

get grid size

Implemented in PLMD::Grid, and PLMD::SparseGrid.

getSplineNeighbors()

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

protected

get "neighbors" for spline

getValue() [1/3]

double PLMD::GridBase::getValue

(

const std::vector< double > &

x

)

const

getValue() [2/3]

double PLMD::GridBase::getValue

(

const std::vector< unsigned > &

indices

)

const

getValue() [3/3]

virtual double PLMD::GridBase::getValue ( index_t index ) const

pure virtual

get grid value

Implemented in PLMD::Grid, and PLMD::SparseGrid.

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]

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

pure virtual

get grid value and derivatives

Implemented in PLMD::Grid, and PLMD::SparseGrid.

getValueAndDerivatives() [4/4]

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

hasDerivatives()

bool PLMD::GridBase::hasDerivatives ( ) const

inline

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 )

this is the real initializator

resetToDefaultOutputFmt()

void PLMD::GridBase::resetToDefaultOutputFmt ( )

inline

reset output format to the default %14.9f format

setOutputFmt()

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

inline

set output format

setValue() [1/2]

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

setValue() [2/2]

virtual void PLMD::GridBase::setValue ( index_t index, double value )

pure virtual

set grid value

Implemented in PLMD::Grid, and PLMD::SparseGrid.

setValueAndDerivatives() [1/2]

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

setValueAndDerivatives() [2/2]

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

pure virtual

set grid value and derivatives

Implemented in PLMD::Grid, and PLMD::SparseGrid.

writeCubeFile()

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

dump grid to gaussian cube file

writeHeader()

void PLMD::GridBase::writeHeader

(

OFile &

file

)

write header for grid file

writeToFile()

virtual void PLMD::GridBase::writeToFile ( OFile & )

pure virtual

dump grid on file

Implemented in PLMD::Grid, and PLMD::SparseGrid.

Member Data Documentation

accelerator

AcceleratorHandler PLMD::GridBase::accelerator

protected

argnames

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

protected

dimension_

unsigned PLMD::GridBase::dimension_

protected

dospline_

bool PLMD::GridBase::dospline_

protected

dx_

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

protected

fmt_

std::string PLMD::GridBase::fmt_

protected

funcname

std::string PLMD::GridBase::funcname

protected

max_

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

protected

maxdim

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

staticconstexpr

Maximum dimension (exaggerated value).

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

maxsize_

index_t PLMD::GridBase::maxsize_

protected

min_

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

protected

nbin_

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

protected

pbc_

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

protected

str_max_

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

protected

str_min_

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

protected

usederiv_

bool PLMD::GridBase::usederiv_

protected

---

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

• tools/Grid.h
• tools/Grid.cpp