Derived class for storing the data as a bounded function. Contains the upper and lower bounds, as well as steepness. If the average simulated distance falls within these bounds the score is zero If the average falls outside, it is evaluated via the steepness For example: ( ( lb - d ) / s ) ^2 OR ( ( d - ub ) / s ) ^2 lb: Lower bound ub: Upper bound d: Avg distance s: Steepness. More...

#include <DEERDistanceBounds.hh>

Inheritance diagram for core::scoring::epr_deer::metrics::DEERDistanceBounds:

[legend]

Public Member Functions
Real	get_score (std::map< Size, Real > const &sim_histr) override
	Virtual function to evaluate score given a distribution. More...

std::pair< Real, Real >	bounds () const
	Returns the lower and upper distance bounds. More...

Real const &	step () const
	Returns the step / steepness of the scoring function. More...

void	bounds (Real const &lo, Real const &hi)
	Sets the lower and upper bounds. More...

void	step (Real const &step)
	Sets the step / steepness. More...

Public Member Functions inherited from core::scoring::epr_deer::metrics::DEERData
void	print_histogram (std::map< Size, Real > const &sim_histr, std::string const &pose_name="NO NAME GIVEN") const
	Print the simulated distance distribution. More...

Real	get_score (std::map< Size, Real > const &sim_histr, bool const &set_score)
	Function to evaluate score given a distribution. More...

std::map< Size, Real >	convolute (std::map< Size, Real > const &distr, Real const &std) const
	Convolute a distribution with a Gaussian of a specific width. More...

utility::vector1 < PairSizeString > const &	residues () const
	Returns the residues involved in this data set. More...

Size const &	bins_per_a () const
	Returns bins per angstrom for distribution (default: 2) More...

Real	score () const
	Returns the last computed score. More...

Real	stdev () const
	Returns the standard deviation of the distributions to generate. More...

void	residues (utility::vector1< PairSizeString > const &val)
	Sets residue for data set. More...

void	bins_per_a (Size const &val)
	Set the number of bins per angstrom for the data set. More...

void	score (Real const &val)
	Set the score of the data set. More...

void	stdev (Real const &val)
	Set the standard deviation of the distributions to generate. More...

std::map< Size, Real >	dist_map () const
	Returns the map of distance values used for custom distributions. More...

void	append_dist_id (Size dist_id, Real dist)
	Append distance ID to custom distance map. More...

utility::vector1< Real >	avg_stdev (std::map< Size, Real > const &histogram)
	Computes average distance of distribution for local functions. More...

Private Attributes
Real	lo_ = 0.0
	Lower bounds. More...

Real	hi_ = 0.0
	Upper bound. More...

Real	step_ = 1.0
	Step. More...

Additional Inherited Members
Protected Attributes inherited from core::scoring::epr_deer::metrics::DEERData
Size	bins_per_a_ = 2
	Bins per angstrom for distributions stored and scored. More...

Detailed Description

Derived class for storing the data as a bounded function. Contains the upper and lower bounds, as well as steepness. If the average simulated distance falls within these bounds the score is zero If the average falls outside, it is evaluated via the steepness For example: ( ( lb - d ) / s ) ^2 OR ( ( d - ub ) / s ) ^2 lb: Lower bound ub: Upper bound d: Avg distance s: Steepness.

Member Function Documentation

std::pair< Real, Real > core::scoring::epr_deer::metrics::DEERDistanceBounds::bounds ( ) const

Returns the lower and upper distance bounds.

Returns: Pair of lower and upper bounds

References hi_, and lo_.

void core::scoring::epr_deer::metrics::DEERDistanceBounds::bounds	(	Real const &	lo,
		Real const &	hi
	)

Sets the lower and upper bounds.

Parameters

lo	Lower bound
hi	Upper bound

References hi_, lo_, protocols::mean_field::max(), and protocols::mean_field::min().

Real core::scoring::epr_deer::metrics::DEERDistanceBounds::get_score ( std::map< Size, Real > const & sim_histr )

overridevirtual

Virtual function to evaluate score given a distribution.

Parameters

sim_histr Simulated DEER distribution

Returns: Freshly computed score

Implements core::scoring::epr_deer::metrics::DEERData.

References core::scoring::epr_deer::metrics::DEERData::avg_stdev(), hi_, lo_, protocols::mean_field::max(), and step_.

Real const & core::scoring::epr_deer::metrics::DEERDistanceBounds::step ( ) const

Returns the step / steepness of the scoring function.

Returns: Steepness value

References step_.

Referenced by step().

void core::scoring::epr_deer::metrics::DEERDistanceBounds::step ( Real const & step )

Sets the step / steepness.

Parameters

step Step

References step(), and step_.

Member Data Documentation

Real core::scoring::epr_deer::metrics::DEERDistanceBounds::hi_ = 0.0

private

Upper bound.

Referenced by bounds(), and get_score().

Real core::scoring::epr_deer::metrics::DEERDistanceBounds::lo_ = 0.0

private

Lower bounds.

Referenced by bounds(), and get_score().

Real core::scoring::epr_deer::metrics::DEERDistanceBounds::step_ = 1.0

private

Step.

Referenced by get_score(), and step().

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

src/core/scoring/epr_deer/metrics/DEERDistanceBounds.hh
src/core/scoring/epr_deer/metrics/DEERDistanceBounds.cc

Public Member Functions

Private Attributes

Additional Inherited Members

Detailed Description

Member Function Documentation

Member Data Documentation