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Public Member Functions | Static Public Attributes | Private Member Functions | Private Attributes | List of all members
core::scoring::constraints::USOGFunc Class Reference

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

#include <USOGFunc.hh>

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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::Realmeans_
 
utility::vector1< core::Realstd_devs_
 
utility::vector1< core::Realweights_
 

Detailed Description

Unnormalized, unbounded sum of Gaussians constraint.

Constructor & Destructor Documentation

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

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

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.

References means_, std_devs_, and weights_.

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

No-op virtual destructor.

Member Function Documentation

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

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.

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().

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.

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.

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

void core::scoring::constraints::USOGFunc::resetInstance ( )
private

Resets all information associated with this instance.

References means_, std_devs_, and weights_.

Referenced by read_data().

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

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

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

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

Member Data Documentation

const core::Real core::scoring::constraints::USOGFunc::kDerivativeWindow = 1e-6
static

Referenced by dfunc().

const core::Real core::scoring::constraints::USOGFunc::kMinGaussianScore = 1e-8
static

Referenced by gaussianScore().

utility::vector1<core::Real> core::scoring::constraints::USOGFunc::means_
private
utility::vector1<core::Real> core::scoring::constraints::USOGFunc::std_devs_
private
utility::vector1<core::Real> core::scoring::constraints::USOGFunc::weights_
private

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