Rosetta  2021.16
 All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Friends Macros Pages
Public Member Functions | Private Member Functions | Private Attributes | List of all members
core::scoring::UnfoldedStatePotential Class Reference

#include <UnfoldedStatePotential.hh>

Inheritance diagram for core::scoring::UnfoldedStatePotential:
Inheritance graph
[legend]

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,
scoring::EnergyMap
unfolded_energy_
 Unfolded state energies by residue. More...
 
scoring::EnergyMap unfolded_potential_file_weights_
 energy method weights listed in the energies file More...
 

Detailed Description

Remarks
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 ( )
overridedefault

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)
private

Member Data Documentation

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

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_
private

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: