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

#include <USOGFunc.hh>

Inheritance diagram for core::scoring::constraints::USOGFunc:

Collaboration diagram for core::scoring::constraints::USOGFunc:

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

	USOGFunc (const utility::vector1< core::Real > &means, const utility::vector1< core::Real > &std_devs, const utility::vector1< core::Real > &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 ()
	No-op virtual destructor. More...

FuncOP	clone () const

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

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

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

void	show_definition (std::ostream &out) const
	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::constraints::Func
virtual	~Func ()
	Automatically generated virtual destructor for class deriving directly from ReferenceCount. 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 const core::Real	kDerivativeWindow = 1e-6

static const core::Real	kMinGaussianScore = 1e-8

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

core::Real	gaussianScore (const core::Real x) const
	Computes and returns the sum of Gaussians score. Responsible for ensuring that the resulting value will not cause domain errors when provided to log(). 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.

Definition at line 35 of file USOGFunc.hh.

Constructor & Destructor Documentation

core::scoring::constraints::USOGFunc::USOGFunc ( )

inline

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

Definition at line 41 of file USOGFunc.hh.

Referenced by clone().

core::scoring::constraints::USOGFunc::USOGFunc	(	const utility::vector1< core::Real > &	means,
		const utility::vector1< core::Real > &	std_devs,
		const utility::vector1< core::Real > &	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.

Definition at line 37 of file USOGFunc.cc.

References means_, std_devs_, and weights_.

core::scoring::constraints::USOGFunc::~USOGFunc ( )

inline

No-op virtual destructor.

Definition at line 51 of file USOGFunc.hh.

Member Function Documentation

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

virtual

Implements core::scoring::constraints::Func.

Definition at line 46 of file USOGFunc.cc.

References USOGFunc().

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

virtual

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

Implements core::scoring::constraints::Func.

Definition at line 54 of file USOGFunc.cc.

References func(), and kDerivativeWindow.

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

virtual

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

Implements core::scoring::constraints::Func.

Definition at line 50 of file USOGFunc.cc.

References gaussianScore().

Referenced by dfunc().

core::Real core::scoring::constraints::USOGFunc::gaussianScore ( const core::Real x) const

private

Computes and returns the sum of Gaussians score. Responsible for ensuring that the resulting value will not cause domain errors when provided to log().

Definition at line 59 of file USOGFunc.cc.

References core::scoring::constraints::dgaussian(), kMinGaussianScore, means_, numGaussians(), std_devs_, and weights_.

Referenced by func().

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

Returns the number of Gaussian components.

Definition at line 68 of file USOGFunc.cc.

References means_.

Referenced by gaussianScore(), and show_definition().

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

virtual

Initializes this function from the given input stream.

Reimplemented from core::scoring::constraints::Func.