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core::scoring::UnfoldedStatePotential Class Reference

#include <UnfoldedStatePotential.hh>

Inheritance diagram for core::scoring::UnfoldedStatePotential:
Inheritance graph

Public Member Functions

 UnfoldedStatePotential (std::string const &filename)
 ctor - calls the function which reads in the database file More...
 ~UnfoldedStatePotential () override
void raw_unfolded_state_energymap (std::string const &aa_name3, scoring::EnergyMap &e) const
 returns the database values for an aa in the unfolded state - these are unweighted values! More...
void pose_raw_unfolded_state_energymap (pose::Pose const &pose, scoring::EnergyMap &e) const
 returns the unweighted unfolded state energy for the whole pose as an emap (i.e. broken up by score type) More...
scoring::EnergyMap get_unfoled_potential_file_weights () const
 returns an emap of the energy method weights specfied in the unfolded energy file More...

Private Member Functions

void read_database_file (std::string const &filename)
 Read the amino acid energy file. More...

Private Attributes

std::map< std::string,
 Unfolded state energies by residue. More...
scoring::EnergyMap unfolded_potential_file_weights_
 energy method weights listed in the energies file More...

Detailed Description

making this a separate class because it relies on a database file. rather than putting the code to read the database file in the energy method class, it seems like the design we're following is to have a class like this one that reads the file and provides the lookup into the data structure holding the database information and a separate class for the energy method implementation.

Constructor & Destructor Documentation

core::scoring::UnfoldedStatePotential::UnfoldedStatePotential ( std::string const &  filename)

ctor - calls the function which reads in the database file

References read_database_file().

core::scoring::UnfoldedStatePotential::~UnfoldedStatePotential ( )

Member Function Documentation

scoring::EnergyMap core::scoring::UnfoldedStatePotential::get_unfoled_potential_file_weights ( ) const

returns an emap of the energy method weights specfied in the unfolded energy file

References unfolded_potential_file_weights_.

void core::scoring::UnfoldedStatePotential::pose_raw_unfolded_state_energymap ( pose::Pose const &  pose,
scoring::EnergyMap e 
) const
void core::scoring::UnfoldedStatePotential::raw_unfolded_state_energymap ( std::string const &  aa_name3,
scoring::EnergyMap e 
) const
void core::scoring::UnfoldedStatePotential::read_database_file ( std::string const &  filename)

Member Data Documentation

std::map< std::string, scoring::EnergyMap > core::scoring::UnfoldedStatePotential::unfolded_energy_

Unfolded state energies by residue.

Referenced by pose_raw_unfolded_state_energymap(), raw_unfolded_state_energymap(), and read_database_file().

scoring::EnergyMap core::scoring::UnfoldedStatePotential::unfolded_potential_file_weights_

energy method weights listed in the energies file

Referenced by get_unfoled_potential_file_weights(), and read_database_file().

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