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core::scoring::epr_deer::metrics::DEERDistanceBounds Class Reference

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:
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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...
 
std::pair< Real, Realbounds () 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, 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...
 

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
loLower bound
hiUpper 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_histrSimulated 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
stepStep

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: