PLMD::Grid Class Reference

#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, 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, 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...
bool	hasDerivatives () const
	get if the grid has derivatives 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
std::vector< index_t >	getNearestNeighbors (const index_t index) const
	get nearest neighbors (those separated by exactly one lattice unit) More...
std::vector< index_t >	getNearestNeighbors (const std::vector< unsigned > &indices) 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
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 (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 &, const double &lunit)
	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 (const std::string &ss)
	set output format More...
void	resetToDefaultOutputFmt ()
	reset output format to the default %14.9f format More...
double	integrate (std::vector< unsigned > &npoints)
	Integrate the function calculated on the grid. More...
void	mpiSumValuesAndDerivatives (Communicator &comm)
virtual 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. More...

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
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
double	contour_location
std::vector< double >	grid_
std::vector< std::vector< double > >	der_

Member Typedef Documentation

index_t

typedef size_t PLMD::Grid::index_t

Constructor & Destructor Documentation

Grid() [1/2]

PLMD::Grid::Grid	(	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,
		bool	doclear = true
	)

this constructor here is Value-aware

Grid() [2/2]

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

~Grid()

virtual PLMD::Grid::~Grid ( )

inlinevirtual

Member Function Documentation

addKernel()

void PLMD::Grid::addKernel

(

const KernelFunctions &

kernel

)

add a kernel function to the grid

addValue() [1/2]

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

virtual

add to grid value

Reimplemented in PLMD::SparseGrid.

addValue() [2/2]

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

virtual

addValueAndDerivatives() [1/2]

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

virtual

add to grid value and derivatives

Reimplemented in PLMD::SparseGrid.

addValueAndDerivatives() [2/2]

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

virtual

applyFunctionAllValuesAndDerivatives()

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

clear()

void PLMD::Grid::clear ( )

virtual

clear grid

Reimplemented in PLMD::SparseGrid.

create() [1/2]

Grid * PLMD::Grid::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]

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  )

static

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

findMaximalPathMinimum()

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

virtual

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.

findSetOfPointsOnContour()

void PLMD::Grid::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.

getArgNames()

vector< string > PLMD::Grid::getArgNames

(

)

const

get argument names of this grid

getBinVolume()

double PLMD::Grid::getBinVolume

(

)

const

get bin volume

getDifferenceFromContour()

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

Get the difference from the contour.

getDimension()

unsigned PLMD::Grid::getDimension

(

)

const

get grid dimension

getDx()

vector< double > PLMD::Grid::getDx

(

)

const

get bin size

getIndex() [1/2]

Grid::index_t PLMD::Grid::getIndex

(

const std::vector< unsigned > &

indices

)

const

getIndex() [2/2]

Grid::index_t PLMD::Grid::getIndex

(

const std::vector< double > &

x

)

const

getIndices() [1/2]

vector< unsigned > PLMD::Grid::getIndices

(

index_t

index

)

const

methods to handle grid indices

getIndices() [2/2]

vector< unsigned > PLMD::Grid::getIndices

(

const std::vector< double > &

x

)

const

getIsPeriodic()

vector< bool > PLMD::Grid::getIsPeriodic

(

)

const

get if periodic

getMax()

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

(

)

const

get upper boundary

getMaxValue()

double PLMD::Grid::getMaxValue ( ) const

virtual

get maximum value

Reimplemented in PLMD::SparseGrid.

getMin()

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

(

)

const

get lower boundary

getMinValue()

double PLMD::Grid::getMinValue ( ) const

virtual

get minimum value

Reimplemented in PLMD::SparseGrid.

getNbin()

vector< unsigned > PLMD::Grid::getNbin

(

)

const

get number of bins

getNearestNeighbors() [1/2]

vector< Grid::index_t > PLMD::Grid::getNearestNeighbors

(

const index_t

index

)

const

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

getNearestNeighbors() [2/2]

vector< Grid::index_t > PLMD::Grid::getNearestNeighbors

(

const std::vector< unsigned > &

indices

)

const

getNeighbors() [1/3]

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

get neighbors

getNeighbors() [2/3]

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

getNeighbors() [3/3]

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

getPoint() [1/6]

vector< double > PLMD::Grid::getPoint

(

index_t

index

)

const

getPoint() [2/6]

vector< double > PLMD::Grid::getPoint

(

const std::vector< unsigned > &

indices

)

const

getPoint() [3/6]

vector< double > PLMD::Grid::getPoint

(

const std::vector< double > &

x

)

const

getPoint() [4/6]

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

faster versions relying on preallocated vectors

getPoint() [5/6]

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

getPoint() [6/6]

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

getSize()

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

virtual

get grid size

Reimplemented in PLMD::SparseGrid.

getSplineNeighbors()

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

protected

get "neighbors" for spline

getValue() [1/3]

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

virtual

get grid value

Reimplemented in PLMD::SparseGrid.

getValue() [2/3]

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

virtual

getValue() [3/3]

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

virtual

getValueAndDerivatives() [1/3]

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

virtual

get grid value and derivatives

Reimplemented in PLMD::SparseGrid.

getValueAndDerivatives() [2/3]

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

virtual

getValueAndDerivatives() [3/3]

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

virtual

hasDerivatives()

bool PLMD::Grid::hasDerivatives ( ) const

inline

get if the grid has derivatives

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
	)

this is the real initializator

integrate()

double PLMD::Grid::integrate

(

std::vector< unsigned > &

npoints

)

Integrate the function calculated on the grid.

logAllValuesAndDerivatives()

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

virtual

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

mpiSumValuesAndDerivatives()

void PLMD::Grid::mpiSumValuesAndDerivatives

(

Communicator &

comm

)

project()

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

projectOnLowDimension()

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

resetToDefaultOutputFmt()

void PLMD::Grid::resetToDefaultOutputFmt ( )

inline

reset output format to the default %14.9f format

scaleAllValuesAndDerivatives()

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

virtual

Scale all grid values and derivatives by a constant factor.

setMinToZero()

void PLMD::Grid::setMinToZero ( )

virtual

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

setOutputFmt()

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

inline

set output format

setValue() [1/2]

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

virtual

set grid value

Reimplemented in PLMD::SparseGrid.

setValue() [2/2]

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

virtual

setValueAndDerivatives() [1/2]

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

virtual

set grid value and derivatives

Reimplemented in PLMD::SparseGrid.

setValueAndDerivatives() [2/2]

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

virtual

writeCubeFile()

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

dump grid to gaussian cube file

writeHeader()

void PLMD::Grid::writeHeader

(

OFile &

file

)

write header for grid file

writeToFile()

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

virtual

dump grid on file

Reimplemented in PLMD::SparseGrid.

Member Data Documentation

argnames

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

protected

contour_location

double PLMD::Grid::contour_location

private

der_

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

private

dimension_

unsigned PLMD::Grid::dimension_

protected

dospline_

bool PLMD::Grid::dospline_

protected

dx_

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

protected

fmt_

std::string PLMD::Grid::fmt_

protected

funcname

std::string PLMD::Grid::funcname

protected

grid_

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

private

max_

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

protected

maxsize_

index_t PLMD::Grid::maxsize_

protected

min_

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

protected

nbin_

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

protected

pbc_

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

protected

str_max_

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

protected

str_min_

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

protected

usederiv_

bool PLMD::Grid::usederiv_

protected

---

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

• tools/Grid.h
• tools/Grid.cpp