PLMD::KernelFunctions Class Reference

#include <KernelFunctions.h>

Public Member Functions
	KernelFunctions (const KernelFunctions *in)
	KernelFunctions (const std::string &input)
	KernelFunctions (const std::vector< double > &at, const std::vector< double > &sig, const std::string &type, const std::string &mtype, const double &w)
double	evaluate (const std::vector< Value * > &pos, std::vector< double > &derivatives, bool usederiv=true, bool doInt=false, double lowI_=-1, double uppI_=-1) const
	Evaluate the kernel function with constant intervals.
std::vector< double >	getCenter () const
	Get the position of the center.
std::vector< double >	getContinuousSupport () const
	get it in continuous form
double	getCutoff (double width) const
	Get the cutoff for a kernel.
std::vector< unsigned >	getSupport (const std::vector< double > &dx) const
	Get the support.
unsigned	ndim () const
	Get the dimensionality of the kernel.
void	normalize (const std::vector< Value * > &myvals)
	Normalise the function and scale the height accordingly.

Static Public Member Functions
static std::unique_ptr< KernelFunctions >	read (IFile *ifile, const bool &cholesky, const std::vector< std::string > &valnames)
	Read a kernel function from a file.

Private Types
enum class	kernelType {   gaussian , truncatedgaussian , stretchedgaussian , uniform ,   triangular }
	What type of kernel are we using. More...
enum class	matrixType { diagonal , multi , vonmises }
	Is the metric matrix diagonal. More...

Private Member Functions
Matrix< double >	getMatrix () const
	Convert the width into matrix form.
void	setData (const std::vector< double > &at, const std::vector< double > &sig, const std::string &type, const std::string &mtype, const double &w)
	Used to set all the data in the kernel during construction - avoids double coding as this has two constructors.

Private Attributes
std::vector< double >	center
	The center of the kernel function.
enum PLMD::KernelFunctions::matrixType	dtype
double	height
	The height of the kernel.
enum PLMD::KernelFunctions::kernelType	ktype
double	stretchA =1.0
double	stretchB =0.0
std::vector< double >	width
	The width of the kernel.

Member Enumeration Documentation

kernelType

enum class PLMD::KernelFunctions::kernelType

strongprivate

What type of kernel are we using.

Enumerator
gaussian
truncatedgaussian
stretchedgaussian
uniform
triangular

matrixType

enum class PLMD::KernelFunctions::matrixType

strongprivate

Is the metric matrix diagonal.

Enumerator
diagonal
multi
vonmises

Constructor & Destructor Documentation

KernelFunctions() [1/3]

PLMD::KernelFunctions::KernelFunctions ( const std::string & input )

explicit

KernelFunctions() [2/3]

PLMD::KernelFunctions::KernelFunctions	(	const std::vector< double > &	at,
		const std::vector< double > &	sig,
		const std::string &	type,
		const std::string &	mtype,
		const double &	w )

KernelFunctions() [3/3]

PLMD::KernelFunctions::KernelFunctions ( const KernelFunctions * in )

explicit

Member Function Documentation

evaluate()

double PLMD::KernelFunctions::evaluate	(	const std::vector< Value * > &	pos,
		std::vector< double > &	derivatives,
		bool	usederiv = true,
		bool	doInt = false,
		double	lowI_ = -1,
		double	uppI_ = -1 ) const

Evaluate the kernel function with constant intervals.

getCenter()

std::vector< double > PLMD::KernelFunctions::getCenter ( ) const

inline

Get the position of the center.

getContinuousSupport()

std::vector< double > PLMD::KernelFunctions::getContinuousSupport

(

)

const

get it in continuous form

getCutoff()

double PLMD::KernelFunctions::getCutoff

(

double

width

)

const

Get the cutoff for a kernel.

getMatrix()

Matrix< double > PLMD::KernelFunctions::getMatrix ( ) const

inlineprivate

Convert the width into matrix form.

getSupport()

std::vector< unsigned > PLMD::KernelFunctions::getSupport

(

const std::vector< double > &

dx

)

const

Get the support.

ndim()

unsigned PLMD::KernelFunctions::ndim ( ) const

inline

Get the dimensionality of the kernel.

normalize()

void PLMD::KernelFunctions::normalize

(

const std::vector< Value * > &

myvals

)

Normalise the function and scale the height accordingly.

read()

std::unique_ptr< KernelFunctions > PLMD::KernelFunctions::read ( IFile * ifile, const bool & cholesky, const std::vector< std::string > & valnames )

static

Read a kernel function from a file.

setData()

void PLMD::KernelFunctions::setData ( const std::vector< double > & at, const std::vector< double > & sig, const std::string & type, const std::string & mtype, const double & w )

private

Used to set all the data in the kernel during construction - avoids double coding as this has two constructors.

Member Data Documentation

center

std::vector<double> PLMD::KernelFunctions::center

private

The center of the kernel function.

dtype

enum PLMD::KernelFunctions::matrixType PLMD::KernelFunctions::dtype

private

height

double PLMD::KernelFunctions::height

private

The height of the kernel.

ktype

enum PLMD::KernelFunctions::kernelType PLMD::KernelFunctions::ktype

private

stretchA

double PLMD::KernelFunctions::stretchA =1.0

private

stretchB

double PLMD::KernelFunctions::stretchB =0.0

private

width

std::vector<double> PLMD::KernelFunctions::width

private

The width of the kernel.

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

• tools/KernelFunctions.h
• tools/KernelFunctions.cpp