#include <DEERMiscMethod.hh>

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

[legend]

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

void	mode (std::string const &val)
	Set mode being used to score. More...

std::string	mode () const
	Return the mode being used to score. More...

Public Member Functions inherited from core::scoring::epr_deer::metrics::DEERDistanceDistribution
utility::vector1< std::map< Size, Real > >	expand_hists (std::map< Size, Real > const &distr)
	Expand distance distribution into multiple distributions. More...

utility::vector1< Real >	get_prs (Size const &bin) const
	Get range of possible P(r) values for experimental distribution. More...

void	lower_bound (std::map< Size, Real > const &val)
	Sets the lower bound/confidence band for the distance distribution. More...

void	best_fit (std::map< Size, Real > const &val)
	Sets the line of best fit. More...

void	upper_bound (std::map< Size, Real > const &val)
	Sets the upper bound/confidence band for the distance distribution. More...

void	bounds (bool const &val)
	Set whether confidence bands will be used when calculating score. More...

void	reverse (bool const &val)
	Set whether to compute the reverse metric. More...

void	bb (bool const &val)
	Set whether to use confidence bands. More...

void	singleval (bool const &val)
	Set whether to use a single distance. More...

void	integral (bool const &val)
	Set whether to compute the integral. More...

std::map< Size, Real > const &	lower_bound () const
	Returns the lower bound/confidence band for the distribution. More...

std::map< Size, Real > const &	best_fit () const
	Returns the best fit of the distance distribution. More...

std::map< Size, Real > const &	upper_bound () const
	Returns the upper bound/confidence band for the distribution. More...

bool	bounds () const
	Returns whether confidence bands are being used. More...

bool	reverse () const
	Returns whether the reverse metric is being used. More...

bool	bb () const
	Returns whether backbone expansion is being used. More...

bool	singleval () const
	Returns whether calculation of a single distance is being used. More...

bool	integral () const
	Returns whether calculation of the integral is being used. 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
utility::vector1< std::string >	modes_
	Scoring modes available @detail (error thrown if mode assigned isn't among these) More...

std::string	mode_ = "CONDITIONAL"
	Scoring mode. More...

Additional Inherited Members
Protected Attributes inherited from core::scoring::epr_deer::metrics::DEERDistanceDistribution
std::map< Size, Real >	distr_ = {}
	Best fit / distance distribution. More...

std::map< Size, Real >	lower_bound_ = {}
	Lower bound for distribution (95% confidence interval) More...

std::map< Size, Real >	upper_bound_ = {}
	Upper bound for distribution (95% confidence interval) More...

bool	bounds_ = false
	Whether the calculation method uses confidence bands. More...

bool	rev_ = false
	Whether the reverse metric is computed. More...

bool	bb_ = false
	Whether backbone expansion is done (for Bayesian scoring) More...

bool	singleval_ = false
	Whether a single value is being used for scoring. More...

bool	integral_ = false
	Whether the integral is computed. More...

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

Member Function Documentation

◆ get_score()

Real core::scoring::epr_deer::metrics::DEERMiscMethod::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

Reimplemented from core::scoring::epr_deer::metrics::DEERDistanceDistribution.

References core::scoring::epr_deer::metrics::DEERDistanceDistribution::distr_, protocols::mean_field::max(), protocols::mean_field::min(), core::scoring::epr_deer::min_max(), mode_, and core::scoring::epr_deer::metrics::DEERData::score().

◆ mode() [1/2]

std::string core::scoring::epr_deer::metrics::DEERMiscMethod::mode ( ) const

Return the mode being used to score.

Returns: Mode being used to score

References mode_.

◆ mode() [2/2]

void core::scoring::epr_deer::metrics::DEERMiscMethod::mode ( std::string const & val )

Set mode being used to score.

Parameters

val	Mode with which to score

References mode_, modes_, and protocols::hybridization::val.

Referenced by core::scoring::epr_deer::DEERIO::parse_dist_datatype().

Member Data Documentation

◆ mode_

std::string core::scoring::epr_deer::metrics::DEERMiscMethod::mode_ = "CONDITIONAL"

private

Scoring mode.

Referenced by get_score(), and mode().

◆ modes_

utility::vector1< std::string > core::scoring::epr_deer::metrics::DEERMiscMethod::modes_

private

Initial value:

= { "CONDITIONAL",

"BHATTACHARYYA", "HELLINGER" }

Scoring modes available @detail (error thrown if mode assigned isn't among these)

Referenced by mode().

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

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

Public Member Functions

Private Attributes