core::scoring::SplitUnfoldedTwoBodyPotential Class Reference

#include <SplitUnfoldedTwoBodyPotential.hh>

Inheritance diagram for core::scoring::SplitUnfoldedTwoBodyPotential:

Public Member Functions
	SplitUnfoldedTwoBodyPotential (std::string filename)
	SplitUnfoldedTwoBodyPotential (std::string filename, std::string atom_type_label_name)
void	get_restype_emap (const chemical::ResidueType &restype, EnergyMap &emap) const
EnergyMap	get_weights () const

Private Member Functions
void	read_database_file (std::string filename)
EnergyMap	calculate_residue_emap (const chemical::ResidueType &restype) const

Private Attributes
std::map< std::string, core::scoring::EnergyMap >	residue_two_body_energies_
std::map< std::string, core::scoring::EnergyMap >	atom_two_body_energies_
EnergyMap	residue_score_term_weights_
std::string	atom_type_label_set_used_

Constructor & Destructor Documentation

SplitUnfoldedTwoBodyPotential() [1/2]

core::scoring::SplitUnfoldedTwoBodyPotential::SplitUnfoldedTwoBodyPotential

(

std::string

filename

)

References protocols::abinitio::filename(), and read_database_file().

SplitUnfoldedTwoBodyPotential() [2/2]

core::scoring::SplitUnfoldedTwoBodyPotential::SplitUnfoldedTwoBodyPotential	(	std::string	filename,
		std::string	atom_type_label_name
	)

References atom_type_label_set_used_, protocols::abinitio::filename(), and read_database_file().

Member Function Documentation

calculate_residue_emap()

EnergyMap core::scoring::SplitUnfoldedTwoBodyPotential::calculate_residue_emap ( const chemical::ResidueType &  restype ) const

private

References core::chemical::ResidueType::atom_name(), atom_two_body_energies_, core::chemical::ResidueType::atom_type(), atom_type_label_set_used_, core::scoring::dslf_fa13, core::scoring::dslf_fa13_ref, core::chemical::AtomType::element(), core::scoring::fa_atr, core::scoring::fa_atr_ref, core::scoring::fa_elec, core::scoring::fa_elec_ref, core::scoring::fa_rep, core::scoring::fa_rep_ref, core::scoring::fa_sol, core::scoring::fa_sol_ref, core::scoring::EMapVector::get(), core::scoring::hbond_ref, core::scoring::hbond_sc, core::chemical::ResidueType::mm_name(), core::chemical::ResidueTypeBase::name(), core::chemical::AtomType::name(), core::chemical::ResidueTypeBase::name3(), core::chemical::ResidueType::natoms(), core::scoring::EMapVector::set(), and core::scoring::TR().

Referenced by get_restype_emap().

get_restype_emap()

void core::scoring::SplitUnfoldedTwoBodyPotential::get_restype_emap	(	const chemical::ResidueType &	restype,
		EnergyMap &	emap
	)		const

References calculate_residue_emap(), core::chemical::ResidueTypeBase::name(), and residue_two_body_energies_.

Referenced by core::energy_methods::SplitUnfoldedTwoBodyEnergy::residue_energy().

get_weights()

EnergyMap core::scoring::SplitUnfoldedTwoBodyPotential::get_weights

(

)

const

References residue_score_term_weights_.

read_database_file()

void core::scoring::SplitUnfoldedTwoBodyPotential::read_database_file ( std::string  filename )

private

References atom_two_body_energies_, protocols::abinitio::filename(), core::scoring::ScoreTypeManager::is_score_type(), residue_score_term_weights_, core::scoring::ScoreTypeManager::score_type_from_name(), core::scoring::TR(), and protocols::hybridization::val.

Referenced by SplitUnfoldedTwoBodyPotential().

Member Data Documentation

atom_two_body_energies_

std::map<std::string,core::scoring::EnergyMap> core::scoring::SplitUnfoldedTwoBodyPotential::atom_two_body_energies_

private

Referenced by calculate_residue_emap(), and read_database_file().

atom_type_label_set_used_

std::string core::scoring::SplitUnfoldedTwoBodyPotential::atom_type_label_set_used_

private

Referenced by calculate_residue_emap(), and SplitUnfoldedTwoBodyPotential().

residue_score_term_weights_

EnergyMap core::scoring::SplitUnfoldedTwoBodyPotential::residue_score_term_weights_

private

Referenced by get_weights(), and read_database_file().

residue_two_body_energies_

std::map<std::string,core::scoring::EnergyMap> core::scoring::SplitUnfoldedTwoBodyPotential::residue_two_body_energies_

private

Referenced by get_restype_emap().

---

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

• src/core/scoring/SplitUnfoldedTwoBodyPotential.hh
• src/core/scoring/SplitUnfoldedTwoBodyPotential.cc