#include <Grid.h>

Inheritance diagram for PLMD::Grid:

Public Types
typedef size_t	index_t

Public Member Functions
virtual void	clear ()
	clear grid More...

	Grid (const std::string &funcl, 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, bool doclear=true)
	this constructor here is Value-aware More...

	Grid (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 constructor here is not Value-aware More...

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

virtual double	getValue (index_t index) const
	get grid value 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 (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)

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...

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

void	writeCubeFile (OFile &)
	dump grid to gaussian cube file More...

virtual	~Grid ()

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 (std::string ss)
	set output format More...

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

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

static Grid *	create (const std::string &, 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
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 Attributes
std::vector< double >	grid_

std::vector< std::vector< double > >	der_

Member Typedef Documentation

typedef size_t PLMD::Grid::index_t

Constructor & Destructor Documentation

PLMD::Grid::Grid	(	const std::string &	funcl,
		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,
		bool	doclear = `true`
	)

this constructor here is Value-aware

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

virtual PLMD::Grid::~Grid ( )

inlinevirtual

Member Function Documentation

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

add a kernel function to the grid

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

virtual

add to grid value

Reimplemented in PLMD::SparseGrid.

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

virtual

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

virtual

add to grid value and derivatives

Reimplemented in PLMD::SparseGrid.

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

virtual

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

virtual

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

void PLMD::Grid::clear ( )

virtual

clear grid

Reimplemented in PLMD::SparseGrid.

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

static

read grid from file

Grid * PLMD::Grid::create	(	const std::string &	funcl,
		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

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

get argument names of this grid

double PLMD::Grid::getBinVolume ( ) const

get bin volume

unsigned PLMD::Grid::getDimension ( ) const

get grid dimension

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

get bin size

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

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

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

methods to handle grid indices

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

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

get if periodic

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

get upper boundary

double PLMD::Grid::getMaxValue ( ) const

virtual

get maximum value

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

get lower boundary

double PLMD::Grid::getMinValue ( ) const

virtual

get minimum value

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

get number of bins

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

get neighbors

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

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

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

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

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

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

faster versions relying on preallocated vectors

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

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

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

virtual

get grid size

Reimplemented in PLMD::SparseGrid.

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

protected

get "neighbors" for spline

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

virtual

get grid value

Reimplemented in PLMD::SparseGrid.

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

virtual

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

virtual

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

virtual

get grid value and derivatives

Reimplemented in PLMD::SparseGrid.

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

virtual

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

virtual

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
	)

this is the real initializator

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

Integrate the function calculated on the grid.

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

virtual

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

Grid PLMD::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

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

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

virtual

Scale all grid values and derivatives by a constant factor.

void PLMD::Grid::setMinToZero ( )

virtual

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

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

inline

set output format

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

virtual

set grid value

Reimplemented in PLMD::SparseGrid.

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

virtual

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

virtual

set grid value and derivatives

Reimplemented in PLMD::SparseGrid.

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

virtual

void PLMD::Grid::writeCubeFile ( OFile & ofile )

dump grid to gaussian cube file

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

write header for grid file

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

virtual

dump grid on file

Reimplemented in PLMD::SparseGrid.

Member Data Documentation

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

protected

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

private

unsigned PLMD::Grid::dimension_

protected

bool PLMD::Grid::dospline_

protected

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

protected

std::string PLMD::Grid::fmt_

protected

std::string PLMD::Grid::funcname

protected

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

private

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

protected

index_t PLMD::Grid::maxsize_

protected

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

protected

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

protected

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

protected

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

protected

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

protected

bool PLMD::Grid::usederiv_

protected

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 Attributes

Member Typedef Documentation

Constructor & Destructor Documentation

Member Function Documentation

Member Data Documentation