#include <Grid.h>

Inheritance diagram for PLMD::Grid:

Public Types
typedef std::size_t	index_t

Public Member Functions
	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, 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...

	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)

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

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

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

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

virtual void	addValue (index_t index, double value)=0
	add to grid value More...

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

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 More...

virtual void	addValueAndDerivatives (index_t index, double value, std::vector< double > &der)=0
	add to grid value and derivatives More...

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

void	clear ()

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...

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...

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

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

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

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

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

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 More...

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

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

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

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

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

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

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

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

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 More...

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 More...

index_t	getSize () const override
	OVERRIDES ARE BELOW. More...

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

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

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

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

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

virtual double	getValue (index_t index) const=0
	this is to access to Grid:: version of these methods (allowing overloading of virtual methods) More...

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

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 (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 More...

virtual double	getValueAndDerivatives (index_t index, double *der, std::size_t der_size) const=0
	get grid value and derivatives More...

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

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

bool	hasDerivatives () const
	get if the grid has derivatives 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, const std::vector< bool > &isperiodic, const std::vector< std::string > &pmin, const std::vector< std::string > &pmax)
	this is the real initializator More...

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

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

void	mpiSumValuesAndDerivatives (Communicator &comm)

Grid	project (const std::vector< std::string > &proj, WeightBase *ptr2obj)
	Since this method returns a concrete Grid, it should be here and not in GridBase - GB 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	resetToDefaultOutputFmt ()
	reset output format to the default %14.9f format More...

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

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

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

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

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

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

virtual void	setValue (index_t index, double value)=0
	set grid value More...

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

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 More...

virtual void	setValueAndDerivatives (index_t index, double value, std::vector< double > &der)=0
	set grid value and derivatives More...

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

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

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

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 More...

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 More...

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

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 More...

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
double	contour_location =0.0

std::vector< double >	der_

std::vector< double >	grid_

Member Typedef Documentation

◆ index_t

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

inherited

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
	)

inline

◆ 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,
		const std::vector< bool > &	isperiodic,
		const std::vector< std::string > &	pmin,
		const std::vector< std::string > &	pmax
	)

inline

this constructor here is not Value-aware

Member Function Documentation

◆ addKernel()

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

inherited

add a kernel function to the grid

◆ addValue() [1/4]

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

inherited

◆ addValue() [2/4]

void PLMD::GridBase::addValue

◆ addValue() [3/4]

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

overridevirtual

add to grid value

Implements PLMD::GridBase.

◆ addValue() [4/4]

virtual void PLMD::GridBase::addValue

add to grid value

◆ addValueAndDerivatives() [1/4]

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

inherited

◆ addValueAndDerivatives() [2/4]

void PLMD::GridBase::addValueAndDerivatives

◆ addValueAndDerivatives() [3/4]

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

overridevirtual

add to grid value and derivatives

Implements PLMD::GridBase.

◆ addValueAndDerivatives() [4/4]

virtual void PLMD::GridBase::addValueAndDerivatives

add to grid value and derivatives

◆ applyFunctionAllValuesAndDerivatives()

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

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

◆ clear()

void PLMD::Grid::clear ( )

◆ 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.

◆ 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()

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

◆ getDifferenceFromContour()

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

Get the difference from the contour.

◆ 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

◆ getMaxValue()

double PLMD::Grid::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::Grid::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::Grid::getSize ( ) const

overridevirtual

OVERRIDES ARE BELOW.

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() [1/6]

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

inherited

◆ getValue() [2/6]

double PLMD::GridBase::getValue

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

◆ getValue() [3/6]

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

inherited

◆ getValue() [4/6]

double PLMD::GridBase::getValue

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

◆ getValue() [5/6]

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

overridevirtual

get grid value

Implements PLMD::GridBase.

◆ getValue() [6/6]

virtual double PLMD::GridBase::getValue

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

◆ getValueAndDerivatives() [1/8]

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

inherited

◆ getValueAndDerivatives() [2/8]

double PLMD::GridBase::getValueAndDerivatives

◆ getValueAndDerivatives() [3/8]

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

inherited

◆ getValueAndDerivatives() [4/8]

double PLMD::GridBase::getValueAndDerivatives

◆ getValueAndDerivatives() [5/8]

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

overridevirtual

get grid value and derivatives

Implements PLMD::GridBase.

◆ getValueAndDerivatives() [6/8]

virtual double PLMD::GridBase::getValueAndDerivatives

get grid value and derivatives

◆ getValueAndDerivatives() [7/8]

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

inherited

◆ getValueAndDerivatives() [8/8]

double PLMD::GridBase::getValueAndDerivatives

◆ 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

◆ integrate()

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

Integrate the function calculated on the grid.

◆ logAllValuesAndDerivatives()

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

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
	)

Since this method returns a concrete Grid, it should be here and not in GridBase - GB 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::GridBase::resetToDefaultOutputFmt ( )

inlineinherited

reset output format to the default %14.9f format

◆ scaleAllValuesAndDerivatives()

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

Scale all grid values and derivatives by a constant factor.

◆ setMinToZero()

void PLMD::Grid::setMinToZero ( )

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

◆ setOutputFmt()

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

inlineinherited

set output format

◆ setValue() [1/4]

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

inherited

◆ setValue() [2/4]

void PLMD::GridBase::setValue

◆ setValue() [3/4]

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

overridevirtual

set grid value

Implements PLMD::GridBase.

◆ setValue() [4/4]

virtual void PLMD::GridBase::setValue

set grid value

◆ setValueAndDerivatives() [1/4]

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

inherited

◆ setValueAndDerivatives() [2/4]

void PLMD::GridBase::setValueAndDerivatives

◆ setValueAndDerivatives() [3/4]

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

overridevirtual

set grid value and derivatives

Implements PLMD::GridBase.

◆ setValueAndDerivatives() [4/4]

virtual void PLMD::GridBase::setValueAndDerivatives

set grid value and derivatives

◆ 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::Grid::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

◆ contour_location

double PLMD::Grid::contour_location =0.0

private

◆ der_

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

◆ grid_

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

private

◆ max_

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

protectedinherited

◆ maxdim

constexpr 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

Public Types

Public Member Functions

Static Public Member Functions

Static Public Attributes

Protected Member Functions

Protected Attributes

Private Attributes

Member Typedef Documentation

◆ index_t

Constructor & Destructor Documentation

◆ Grid() [1/2]

◆ Grid() [2/2]

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]

◆ findMaximalPathMinimum()

◆ findSetOfPointsOnContour()

◆ getArgNames()

◆ getBinVolume()

◆ getDifferenceFromContour()

◆ getDimension()

◆ getDx() [1/2]

◆ getDx() [2/2]

◆ getIndex() [1/3]

◆ getIndex() [2/3]

◆ getIndex() [3/3]

◆ getIndices() [1/6]

◆ getIndices() [2/6]

◆ getIndices() [3/6]

◆ getIndices() [4/6]

◆ getIndices() [5/6]

◆ getIndices() [6/6]

◆ getIsPeriodic()

◆ getMax()

◆ getMaxValue()

◆ getMin()

◆ getMinValue()

◆ getNbin()

◆ getNearestNeighbors() [1/2]

◆ getNearestNeighbors() [2/2]

◆ getNeighbors() [1/3]

◆ getNeighbors() [2/3]

◆ getNeighbors() [3/3]

◆ getPoint() [1/8]

◆ getPoint() [2/8]

◆ getPoint() [3/8]

◆ getPoint() [4/8]

◆ getPoint() [5/8]

◆ getPoint() [6/8]

◆ getPoint() [7/8]

◆ getPoint() [8/8]

◆ getSize()

◆ getSplineNeighbors()

◆ getValue() [1/6]

◆ getValue() [2/6]

◆ getValue() [3/6]

◆ getValue() [4/6]

◆ getValue() [5/6]

◆ getValue() [6/6]

◆ getValueAndDerivatives() [1/8]

◆ getValueAndDerivatives() [2/8]

◆ getValueAndDerivatives() [3/8]

◆ getValueAndDerivatives() [4/8]

◆ getValueAndDerivatives() [5/8]

◆ getValueAndDerivatives() [6/8]

◆ getValueAndDerivatives() [7/8]

◆ getValueAndDerivatives() [8/8]

◆ hasDerivatives()

◆ Init()