PLMD::HistogramBead Class Reference

A class for calculating whether or not values are within a given range using : \( \sum_i \int_a^b G( s_i, \sigma*(b-a) ) \). More...

#include <HistogramBead.h>

Public Types
enum class	KernelType { gaussian , triangular }

Public Member Functions
	HistogramBead (const HistogramBead &)
	HistogramBead (HistogramBead &&)
	HistogramBead (KernelType, double l, double h, double w)
	HistogramBead (KernelType, double mlow, double mhigh, double l, double h, double w)
double	calculate (double x, double &df) const
double	calculateWithCutoff (double x, double &df) const
double	calculateWithCutoff (double x, double l, double u, double s, double &df) const
std::string	description () const
double	getbigb () const
double	getCutoff () const
double	getlowb () const
void	isNotPeriodic ()
void	isPeriodic (double mlow, double mhigh)
double	lboundDerivative (double x) const
HistogramBead &	operator= (const HistogramBead &)
HistogramBead &	operator= (HistogramBead &&)
void	removeFromACCDevice () const
void	set (const std::string &params, std::string &errormsg)
void	set (double l, double h, double w)
void	setKernelType (const std::string &ktype)
void	setKernelType (KernelType ktype)
void	toACCDevice () const
double	uboundDerivative (double x) const

Static Public Member Functions
static void	generateBins (const std::string &params, std::vector< std::string > &bins)
static KernelType	getKernelType (const std::string &ktype)
static void	registerKeywords (Keywords &keys)

Private Types
enum class	Periodicity { periodic , notperiodic }

Private Member Functions
double	difference (double d1, double d2) const

Private Attributes
double	cutoff {std::numeric_limits<double>::max()}
double	highb {0.0}
double	inv_max_minus_min {0.0}
double	lowb {0.0}
double	max {0.0}
double	max_minus_min {0.0}
double	min {0.0}
Periodicity	periodicity {Periodicity::notperiodic}
KernelType	type {KernelType::gaussian}
double	width {0.0}

Detailed Description

A class for calculating whether or not values are within a given range using : \( \sum_i \int_a^b G( s_i, \sigma*(b-a) ) \).

Member Enumeration Documentation

KernelType

enum class PLMD::HistogramBead::KernelType

strong

Enumerator
gaussian
triangular

Periodicity

enum class PLMD::HistogramBead::Periodicity

strongprivate

Enumerator
periodic
notperiodic

Constructor & Destructor Documentation

HistogramBead() [1/4]

PLMD::HistogramBead::HistogramBead ( KernelType kt, double l, double h, double w )

explicit

HistogramBead() [2/4]

PLMD::HistogramBead::HistogramBead	(	KernelType	kt,
		double	mlow,
		double	mhigh,
		double	l,
		double	h,
		double	w )

HistogramBead() [3/4]

PLMD::HistogramBead::HistogramBead ( const HistogramBead & )

default

HistogramBead() [4/4]

PLMD::HistogramBead::HistogramBead ( HistogramBead && )

default

Member Function Documentation

calculate()

double PLMD::HistogramBead::calculate	(	double	x,
		double &	df ) const

calculateWithCutoff() [1/2]

double PLMD::HistogramBead::calculateWithCutoff	(	double	x,
		double &	df ) const

calculateWithCutoff() [2/2]

double PLMD::HistogramBead::calculateWithCutoff	(	double	x,
		double	l,
		double	u,
		double	s,
		double &	df ) const

description()

std::string PLMD::HistogramBead::description

(

)

const

difference()

double PLMD::HistogramBead::difference ( double d1, double d2 ) const

inlineprivate

generateBins()

void PLMD::HistogramBead::generateBins ( const std::string & params, std::vector< std::string > & bins )

static

getbigb()

double PLMD::HistogramBead::getbigb ( ) const

inline

getCutoff()

double PLMD::HistogramBead::getCutoff ( ) const

inline

getKernelType()

HistogramBead::KernelType PLMD::HistogramBead::getKernelType ( const std::string & ktype )

static

getlowb()

double PLMD::HistogramBead::getlowb ( ) const

inline

isNotPeriodic()

void PLMD::HistogramBead::isNotPeriodic ( )

inline

isPeriodic()

void PLMD::HistogramBead::isPeriodic ( double mlow, double mhigh )

inline

lboundDerivative()

double PLMD::HistogramBead::lboundDerivative

(

double

x

)

const

operator=() [1/2]

HistogramBead & PLMD::HistogramBead::operator= ( const HistogramBead & )

default

operator=() [2/2]

HistogramBead & PLMD::HistogramBead::operator= ( HistogramBead && )

default

registerKeywords()

void PLMD::HistogramBead::registerKeywords ( Keywords & keys )

static

removeFromACCDevice()

void PLMD::HistogramBead::removeFromACCDevice ( ) const

inline

set() [1/2]

void PLMD::HistogramBead::set	(	const std::string &	params,
		std::string &	errormsg )

set() [2/2]

void PLMD::HistogramBead::set	(	double	l,
		double	h,
		double	w )

setKernelType() [1/2]

void PLMD::HistogramBead::setKernelType

(

const std::string &

ktype

)

setKernelType() [2/2]

void PLMD::HistogramBead::setKernelType

(

KernelType

ktype

)

toACCDevice()

void PLMD::HistogramBead::toACCDevice ( ) const

inline

uboundDerivative()

double PLMD::HistogramBead::uboundDerivative

(

double

x

)

const

Member Data Documentation

cutoff

double PLMD::HistogramBead::cutoff {std::numeric_limits<double>::max()}

private

highb

double PLMD::HistogramBead::highb {0.0}

private

inv_max_minus_min

double PLMD::HistogramBead::inv_max_minus_min {0.0}

private

lowb

double PLMD::HistogramBead::lowb {0.0}

private

max

double PLMD::HistogramBead::max {0.0}

private

max_minus_min

double PLMD::HistogramBead::max_minus_min {0.0}

private

min

double PLMD::HistogramBead::min {0.0}

private

periodicity

Periodicity PLMD::HistogramBead::periodicity {Periodicity::notperiodic}

private

type

KernelType PLMD::HistogramBead::type {KernelType::gaussian}

private

width

double PLMD::HistogramBead::width {0.0}

private

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

• tools/HistogramBead.h
• tools/HistogramBead.cpp