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core::scoring::epr_deer::DEERIO Class Reference

#include <DEERIO.hh>

Public Member Functions

 DEERIO ()
 Constructor. More...
 
 ~DEERIO ()
 Destructor. More...
 
std::map< Size, DEERDataOPgenerate_data (core::pose::Pose const &pose)
 Generates the data for use. Core function. More...
 
utility::vector1
< utility::vector1
< std::string > > 
get_splitlines ()
 Reads the input file(s) and makes an unsorted vector of their whitespace-separated contents. More...
 
void read_desc_lines (std::map< Size, DEERDataOP > &output, utility::vector1< utility::vector1< std::string > > const &splitlines, pose::Pose const &pose)
 Reads lines that start with DESC, which contain residue and spin label information. More...
 
void read_info_lines (std::map< Size, DEERDataOP > &output, utility::vector1< utility::vector1< std::string > > const &splitlines)
 Reads lines that start with INFO, which gives additional options specific for each bit of data. More...
 
void read_decay_lines (std::map< Size, DEERDataOP > &output, utility::vector1< utility::vector1< std::string > > const &data_lines)
 Read lines for decay data (raw data) More...
 
void read_bounds_lines (std::map< Size, DEERDataOP > &output, utility::vector1< utility::vector1< std::string > > const &splitlines)
 Read lines for bounded distance restraints. More...
 
void read_gauss_lines (std::map< Size, DEERDataOP > &output, utility::vector1< utility::vector1< std::string > > const &splitlines)
 Read lines for gaussian-distributed distance data. More...
 
void read_dist_lines (std::map< Size, DEERDataOP > &output, utility::vector1< utility::vector1< std::string > > const &splitlines)
 Read lines for non-gaussian-distributed distance data. More...
 
void read_pair_lines (std::map< Size, DEERDataOP > &output, utility::vector1< utility::vector1< std::string > > const &splitlines, pose::Pose const &pose)
 Read the lines starting with PAIR, which are for easy input. More...
 
Real normalize_distribution (std::map< Size, Real > &in_map)
 Normalize distance distributions so their integrals equal 1. More...
 
utility::vector1< std::pair
< EPRSpinLabel, Real > > 
pull_coords () const
 Get custom spin label coordinates. More...
 

Private Attributes

Size ANGSTROM_LIMIT_ = 100
 
Size BINS_PER_ANGSTROM_ = 2
 

Constructor & Destructor Documentation

core::scoring::epr_deer::DEERIO::DEERIO ( )

Constructor.

core::scoring::epr_deer::DEERIO::~DEERIO ( )

Destructor.

Member Function Documentation

std::map< Size, DEERDataOP > core::scoring::epr_deer::DEERIO::generate_data ( core::pose::Pose const &  pose)
utility::vector1< utility::vector1< std::string > > core::scoring::epr_deer::DEERIO::get_splitlines ( )

Reads the input file(s) and makes an unsorted vector of their whitespace-separated contents.

References core::conformation::membrane::in, and protocols::sparta::split().

Referenced by generate_data().

Real core::scoring::epr_deer::DEERIO::normalize_distribution ( std::map< Size, Real > &  in_map)

Normalize distance distributions so their integrals equal 1.

Referenced by read_dist_lines(), and read_gauss_lines().

utility::vector1< std::pair< EPRSpinLabel, Real > > core::scoring::epr_deer::DEERIO::pull_coords ( ) const
void core::scoring::epr_deer::DEERIO::read_bounds_lines ( std::map< Size, DEERDataOP > &  output,
utility::vector1< utility::vector1< std::string > > const &  splitlines 
)

Read lines for bounded distance restraints.

References core::scoring::epr_deer::TR().

Referenced by generate_data().

void core::scoring::epr_deer::DEERIO::read_decay_lines ( std::map< Size, DEERDataOP > &  output,
utility::vector1< utility::vector1< std::string > > const &  data_lines 
)

Read lines for decay data (raw data)

References ANGSTROM_LIMIT_, and core::scoring::epr_deer::TR().

Referenced by generate_data().

void core::scoring::epr_deer::DEERIO::read_desc_lines ( std::map< Size, DEERDataOP > &  output,
utility::vector1< utility::vector1< std::string > > const &  splitlines,
pose::Pose const &  pose 
)

Reads lines that start with DESC, which contain residue and spin label information.

References BINS_PER_ANGSTROM_, core::pose::parse_resnum(), and core::scoring::epr_deer::TR().

Referenced by generate_data().

void core::scoring::epr_deer::DEERIO::read_dist_lines ( std::map< Size, DEERDataOP > &  output,
utility::vector1< utility::vector1< std::string > > const &  splitlines 
)
void core::scoring::epr_deer::DEERIO::read_gauss_lines ( std::map< Size, DEERDataOP > &  output,
utility::vector1< utility::vector1< std::string > > const &  splitlines 
)
void core::scoring::epr_deer::DEERIO::read_info_lines ( std::map< Size, DEERDataOP > &  output,
utility::vector1< utility::vector1< std::string > > const &  splitlines 
)

Reads lines that start with INFO, which gives additional options specific for each bit of data.

References core::scoring::epr_deer::TR().

Referenced by generate_data().

void core::scoring::epr_deer::DEERIO::read_pair_lines ( std::map< Size, DEERDataOP > &  output,
utility::vector1< utility::vector1< std::string > > const &  splitlines,
pose::Pose const &  pose 
)

Read the lines starting with PAIR, which are for easy input.

References BINS_PER_ANGSTROM_, core::kinematics::distance(), core::pose::parse_resnum(), and core::scoring::epr_deer::DEERData::residues().

Referenced by generate_data().

Member Data Documentation

Size core::scoring::epr_deer::DEERIO::ANGSTROM_LIMIT_ = 100
private
Size core::scoring::epr_deer::DEERIO::BINS_PER_ANGSTROM_ = 2
private

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