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core::scoring::epr_deer::metrics::DEERJSMethod Class Reference

#include <DEERJSMethod.hh>

Inheritance diagram for core::scoring::epr_deer::metrics::DEERJSMethod:
Inheritance graph
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Public Member Functions

Real get_score (std::map< Size, Real > const &sim_histr) override
 Virtual function to evaluate score given a distribution. 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< Realget_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, Realconvolute (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, Realdist_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< Realavg_stdev (std::map< Size, Real > const &histogram)
 Computes average distance of distribution for local functions. More...
 

Additional Inherited Members

- Protected Attributes inherited from core::scoring::epr_deer::metrics::DEERDistanceDistribution
std::map< Size, Realdistr_ = {}
 Best fit / distance distribution. More...
 
std::map< Size, Reallower_bound_ = {}
 Lower bound for distribution (95% confidence interval) More...
 
std::map< Size, Realupper_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

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

Virtual function to evaluate score given a distribution.

Parameters
sim_histrSimulated DEER distribution
Returns
Freshly computed score

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

References core::scoring::epr_deer::metrics::DEERDistanceDistribution::distr_, core::scoring::epr_deer::ln(), protocols::mean_field::min(), and core::scoring::epr_deer::min_max().


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