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. More...
std::vector< double >	getCenter () const
	Get the position of the center. More...
std::vector< double >	getContinuousSupport () const
	get it in continuous form More...
double	getCutoff (const double &width) const
	Get the cutoff for a kernel. More...
std::vector< unsigned >	getSupport (const std::vector< double > &dx) const
	Get the support. More...
unsigned	ndim () const
	Get the dimensionality of the kernel. More...
void	normalize (const std::vector< Value * > &myvals)
	Normalise the function and scale the height accordingly. More...

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. More...

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

Private Member Functions
Matrix< double >	getMatrix () const
	Convert the width into matrix form. More...
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. More...

Private Attributes
std::vector< double >	center
	The center of the kernel function. More...
enum PLMD::KernelFunctions:: { ... }	dtype
	Is the metric matrix diagonal. More...
double	height
	The height of the kernel. More...
enum PLMD::KernelFunctions:: { ... }	ktype
	What type of kernel are we using. More...
std::vector< double >	width
	The width of the kernel. More...

Member Enumeration Documentation

anonymous enum

anonymous enum

private

Is the metric matrix diagonal.

Enumerator
diagonal
multi
vonmises

anonymous enum

anonymous enum

private

What type of kernel are we using.

Enumerator
gaussian
truncatedgaussian
uniform
triangular

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

(

const 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::dtype

Is the metric matrix diagonal.

height

double PLMD::KernelFunctions::height

private

The height of the kernel.

ktype

enum { ... } PLMD::KernelFunctions::ktype

What type of kernel are we using.

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