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core::scoring::epr_deer::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 <DEERData.hh>

Inheritance diagram for core::scoring::epr_deer::DEERDistanceBounds:
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Public Member Functions

Real get_score (std::map< Size, Real > const &simulated_histogram, bool const &set_score=false) override
 Computes average distance and score based on bounds. More...
 
std::pair< Real, Real > const & bounds () const
 Returns the lower and upper distance bounds. More...
 
Real const & step () const
 Returns the step / steepness. More...
 
void bounds (Real const &lower, Real const &upper)
 Sets the lower and upper bounds. More...
 
void step (Real const &step)
 Sets the step. More...
 
- Public Member Functions inherited from core::scoring::epr_deer::DEERData
void print_histogram (std::map< Size, Real > const &simulated_histogram) const
 Print the simulated distance distribution. More...
 
utility::vector1< std::pair
< Size, std::string > > const & 
residues () const
 Returns the residues involved in this data set. Residues are saves with two parameters: the residue ID, and the label type Label type is set to "DEFAULT" by default (duh). Other options include DEFAULT_FAST and CUSTOM. More...
 
Size const & bins_per_angstrom () const
 Returns the granularity of the distance distribution. Default is 2 bins per A. More...
 
Real score () const
 Returns the last computed score. Obtained using get_score() or manually set. More...
 
Real relative_weight () const
 Returns the relative weight. Default: 1. Can be lowered when the data is less trustworthy. More...
 
void residues (utility::vector1< std::pair< Size, std::string > > const &val)
 Sets residue for data set; info for each "residue" consists of the index and the spin label type. More...
 
void bins_per_angstrom (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 relative_weight (Real const &val)
 Set the relative weight of the data set. More...
 

Private Attributes

std::pair< Real, Realbounds_ = std::make_pair( 0.0, 0.0 )
 
Real step_ = 1.0
 

Additional Inherited Members

- Protected Member Functions inherited from core::scoring::epr_deer::DEERData
Real compute_avg_dist (std::map< Size, Real > const &simulated_histogram) const
 Computes average distance of distribution for local functions. More...
 
- Protected Attributes inherited from core::scoring::epr_deer::DEERData
utility::vector1< std::pair
< Size, std::string > > 
residues_
 
Size bins_per_angstrom_ = 2
 
Real score_
 
Real rel_weight_ = 1.0
 

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 > const & core::scoring::epr_deer::DEERDistanceBounds::bounds ( ) const

Returns the lower and upper distance bounds.

References bounds_.

void core::scoring::epr_deer::DEERDistanceBounds::bounds ( Real const &  lower,
Real const &  upper 
)

Sets the lower and upper bounds.

References bounds_, protocols::mean_field::max(), and protocols::mean_field::min().

Real core::scoring::epr_deer::DEERDistanceBounds::get_score ( std::map< Size, Real > const &  simulated_histogram,
bool const &  set_score = false 
)
overridevirtual
Real const & core::scoring::epr_deer::DEERDistanceBounds::step ( ) const

Returns the step / steepness.

References step_.

Referenced by step().

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

Sets the step.

References step(), and step_.

Member Data Documentation

std::pair< Real, Real > core::scoring::epr_deer::DEERDistanceBounds::bounds_ = std::make_pair( 0.0, 0.0 )
private

Referenced by bounds(), and get_score().

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

Referenced by get_score(), and step().


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