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core::scoring::epr_deer::DEERData Class Reference

Base class. More...

#include <DEERData.hh>

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

void print_histogram (std::map< Size, Real > const &simulated_histogram) const
 Print the simulated distance distribution. More...
 
virtual Real get_score (std::map< Size, Real > const &, bool const &set_score=false)
 Virtual scoring method. Returns value of zero for the base class. Takes as input a simulated histogram and an option to set the private score value to the result (default: false. This saves some code) 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...
 

Protected Member Functions

Real compute_avg_dist (std::map< Size, Real > const &simulated_histogram) const
 Computes average distance of distribution for local functions. More...
 

Protected Attributes

utility::vector1< std::pair
< Size, std::string > > 
residues_
 
Size bins_per_angstrom_ = 2
 
Real score_
 
Real rel_weight_ = 1.0
 

Detailed Description

Base class.

Member Function Documentation

Size const & core::scoring::epr_deer::DEERData::bins_per_angstrom ( ) const

Returns the granularity of the distance distribution. Default is 2 bins per A.

References bins_per_angstrom_.

Referenced by bins_per_angstrom().

void core::scoring::epr_deer::DEERData::bins_per_angstrom ( Size const &  val)

Set the number of bins per angstrom for the data set.

References bins_per_angstrom(), and bins_per_angstrom_.

Real core::scoring::epr_deer::DEERData::compute_avg_dist ( std::map< Size, Real > const &  simulated_histogram) const
protected

Computes average distance of distribution for local functions.

References bins_per_angstrom_.

Referenced by core::scoring::epr_deer::DEERDistanceBounds::get_score(), and core::scoring::epr_deer::DEERDecayData::get_score().

Real core::scoring::epr_deer::DEERData::get_score ( std::map< Size, Real > const &  ,
bool const &  set_score = false 
)
virtual

Virtual scoring method. Returns value of zero for the base class. Takes as input a simulated histogram and an option to set the private score value to the result (default: false. This saves some code)

Reimplemented in core::scoring::epr_deer::DEERDecayData, core::scoring::epr_deer::DEERDistanceDistribution, and core::scoring::epr_deer::DEERDistanceBounds.

References score_.

void core::scoring::epr_deer::DEERData::print_histogram ( std::map< Size, Real > const &  simulated_histogram) const

Print the simulated distance distribution.

References bins_per_angstrom_, and residues_.

Real core::scoring::epr_deer::DEERData::relative_weight ( ) const

Returns the relative weight. Default: 1. Can be lowered when the data is less trustworthy.

References rel_weight_.

void core::scoring::epr_deer::DEERData::relative_weight ( Real const &  val)

Set the relative weight of the data set.

References rel_weight_, and protocols::hybridization::val.

utility::vector1< std::pair< Size, std::string > > const & core::scoring::epr_deer::DEERData::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.

References residues_.

Referenced by core::scoring::epr_deer::DEERIO::read_pair_lines(), and residues().

void core::scoring::epr_deer::DEERData::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.

References residues(), and residues_.

Real core::scoring::epr_deer::DEERData::score ( ) const

Returns the last computed score. Obtained using get_score() or manually set.

References score_.

Referenced by core::scoring::epr_deer::DEERDistanceDistribution::get_score(), and core::scoring::epr_deer::DEERDecayData::get_score().

void core::scoring::epr_deer::DEERData::score ( Real const &  val)

Set the score of the data set.

References score_, and protocols::hybridization::val.

Member Data Documentation

Size core::scoring::epr_deer::DEERData::bins_per_angstrom_ = 2
protected
Real core::scoring::epr_deer::DEERData::rel_weight_ = 1.0
protected

Referenced by relative_weight().

utility::vector1< std::pair< Size, std::string > > core::scoring::epr_deer::DEERData::residues_
protected

Referenced by print_histogram(), and residues().

Real core::scoring::epr_deer::DEERData::score_
protected

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