Unnormalized, unbounded sum of Gaussians constraint. More...

#include <USOGFunc.hh>

Inheritance diagram for core::scoring::func::USOGFunc:

Public Member Functions
	USOGFunc ()
	Used in conjunction with read_data() to initialize a new instance. More...

	USOGFunc (core::Real mean, core::Real std_dev, core::Real weight=1)
	Constructs a new instance with a single gaussian. More...

	USOGFunc (utility::vector1< core::Real > const &means, utility::vector1< core::Real > const &std_devs, utility::vector1< core::Real > const &weights)
	Constructs a new instance from the specified lists of means, standard deviations, and weights. Assumes that all lists have equal length and weights sum to 1. More...

	~USOGFunc () override
	No-op virtual destructor. More...

FuncOP	clone () const override
	This method must return a deep copy of this Func, meaning if this Func holds pointers to other Func objects, that it must clone those Func objects as well. More...

bool	operator== (Func const &other) const override
	Equality operator. Looks for strict equality. Floating-point comparison is the rule rather than the exception. More...

bool	same_type_as_me (Func const &other) const override
	Does the input Func, "other", have the same type as me? Necessary for the equality operator to function correctly. All derived Func classes must implement this function. More...

core::Real	func (const core::Real x) const override
	Returns a value representing this function evaluated at a given point. More...

core::Real	dfunc (const core::Real x) const override
	Returns a value representing the derivative of this function evaluated at a given point. More...

void	read_data (std::istream &in) override
	Initializes this function from the given input stream. More...

void	show_definition (std::ostream &out) const override
	Writes the definition of this function to the specific output stream. More...

core::Size	numGaussians () const
	Returns the number of Gaussian components. More...

Public Member Functions inherited from core::scoring::func::Func
	~Func () override
	Automatically generated virtual destructor for class deriving directly from VirtualBase. More...

bool	operator!= (Func const &other) const
	inequality operator – simply the negation of the (virtual) equality operator More...

virtual Real	estimate_dfunc (Real const r) const
	Estimates the derivative of this function at a given radius by calculating the slope of the secant line from func(r) and func(r+1e-05). More...

virtual Real	estimate_dfunc (Real const r, Real const h) const
	Estimates the derivative of this function at a given radius by calculating the slope of the secant line from func(r) and func(r+h). More...

virtual void	show (std::ostream &out) const
	Prints out space-delimited columns for r, func, dfunc and dfunc_est. The values for func, dfunc and dfunc_est are plotted as a function of r, which is varied from 2-20 in steps of 0.5. The value for dfunc_est is the estimated by the method estimate_dfunc( r ). More...

virtual Size	show_violations (std::ostream &out, Real r, Size verbose_level, Real threshold=1) const
	show some sort of stringified representation of the violations for this constraint. More...

Static Public Attributes
static Real	background_prob = exp(-10.)

Private Member Functions
void	resetInstance ()
	Resets all information associated with this instance. More...

Private Attributes
utility::vector1< core::Real >	means_

utility::vector1< core::Real >	std_devs_

utility::vector1< core::Real >	weights_

Detailed Description

Unnormalized, unbounded sum of Gaussians constraint.

Constructor & Destructor Documentation

core::scoring::func::USOGFunc::USOGFunc ( )

inline

Used in conjunction with read_data() to initialize a new instance.

core::scoring::func::USOGFunc::USOGFunc	(	core::Real	mean,
		core::Real	std_dev,
		core::Real	weight = `1`
	)

Constructs a new instance with a single gaussian.

References means_, std_devs_, and weights_.

core::scoring::func::USOGFunc::USOGFunc	(	utility::vector1< core::Real > const &	means,
		utility::vector1< core::Real > const &	std_devs,
		utility::vector1< core::Real > const &	weights
	)

Constructs a new instance from the specified lists of means, standard deviations, and weights. Assumes that all lists have equal length and weights sum to 1.

References means_, std_devs_, and weights_.

core::scoring::func::USOGFunc::~USOGFunc ( )

inlineoverride

No-op virtual destructor.

Member Function Documentation

FuncOP core::scoring::func::USOGFunc::clone ( ) const

overridevirtual

This method must return a deep copy of this Func, meaning if this Func holds pointers to other Func objects, that it must clone those Func objects as well.

Implements core::scoring::func::Func.

core::Real core::scoring::func::USOGFunc::dfunc ( const core::Real x ) const

overridevirtual

Returns a value representing the derivative of this function evaluated at a given point.

Implements core::scoring::func::Func.

References background_prob, means_, numGaussians(), protocols::hybridization::score, SQRT_2PI, std_devs_, and weights_.

core::Real core::scoring::func::USOGFunc::func ( const core::Real x ) const

overridevirtual

Returns a value representing this function evaluated at a given point.

Implements core::scoring::func::Func.

References background_prob, means_, numGaussians(), protocols::hybridization::score, SQRT_2PI, std_devs_, and weights_.

core::Size core::scoring::func::USOGFunc::numGaussians ( ) const

Returns the number of Gaussian components.

References means_.

Referenced by dfunc(), func(), and show_definition().

bool core::scoring::func::USOGFunc::operator== ( Func const & other ) const

overridevirtual

Equality operator. Looks for strict equality. Floating-point comparison is the rule rather than the exception.

Implements core::scoring::func::Func.

References means_, core::scoring::func::Func::same_type_as_me(), same_type_as_me(), std_devs_, and weights_.

void core::scoring::func::USOGFunc::read_data ( std::istream & in )

overridevirtual

Initializes this function from the given input stream.

Reimplemented from core::scoring::func::Func.

References means_, core::scoring::func::readValueOrDie(), resetInstance(), std_devs_, and weights_.

void core::scoring::func::USOGFunc::resetInstance ( )

private

Resets all information associated with this instance.

References means_, std_devs_, and weights_.

Referenced by read_data().

bool core::scoring::func::USOGFunc::same_type_as_me ( Func const & other ) const

overridevirtual

Does the input Func, "other", have the same type as me? Necessary for the equality operator to function correctly. All derived Func classes must implement this function.

Implements core::scoring::func::Func.

Referenced by operator==().

void core::scoring::func::USOGFunc::show_definition ( std::ostream & out ) const

overridevirtual

Writes the definition of this function to the specific output stream.

Reimplemented from core::scoring::func::Func.

References means_, numGaussians(), std_devs_, and weights_.