#include <EtableEnergy.hh>

Inheritance diagram for core::scoring::etable::EtableEvaluator:

[legend]

Public Member Functions
	EtableEvaluator (Etable const &etable)

	~EtableEvaluator () override

virtual EtableEvaluatorOP	clone () const =0

void	set_weights (EnergyMap const &weights)

void	set_scoretypes (ScoreType st_atr_in, ScoreType st_rep_in, ScoreType st_sol_in)

Real	atr_weight () const

Real	rep_weight () const

Real	sol_weight () const

ScoreType	st_atr () const

ScoreType	st_rep () const

ScoreType	st_sol () const

Energy	sum_energies (Real atr, Real rep, Real solv) const

Real	hydrogen_interaction_cutoff2 () const

virtual void	pair_energy_H_v (conformation::Atom const &atom1, conformation::Atom const &atom2, Real const weight, EnergyMap &emap) const =0
	A Virtual function for the evaluation of an interaction energy of an atom with a hydrogen atom. Not to be confused with the importantly non-virtual function defined in each of the subclasses that templated atom-pair-energy-inline functions invoke (avoiding any virtual-function overhead). More...

virtual void	atom_pair_energy_v (conformation::Atom const &atom1, conformation::Atom const &atom2, Real const weight, Real &atrE, Real &repE, Real &solE, Real &d2) const =0

virtual void	atom_pair_energy_v (conformation::Atom const &atom1, conformation::Atom const &atom2, Real const weight, EnergyMap &emap, Real &d2) const

virtual void	atom_pair_lk_energy_and_deriv_v (conformation::Atom const &atom1, conformation::Atom const &atom2, Real &solE1, Real &dsolE1, bool const eval_deriv=false) const =0

virtual void	atom_pair_lk_energy_and_deriv_v_efficient (conformation::Atom const &atom1, conformation::Atom const &atom2, Real &solE1, Real &solE2, Real &dsolE1, bool const eval_deriv) const

virtual Real	eval_dE_dR_over_r_v (conformation::Atom const &atom1, conformation::Atom const &atom2, EnergyMap const &weights, Vector &f1, Vector &f2) const =0

Private Attributes
Real	atr_weight_

Real	rep_weight_

Real	sol_weight_

ScoreType	st_atr_
	score types: could be either fa_atr/fa_atr_intra, etc. More...

ScoreType	st_rep_

ScoreType	st_sol_

Real	hydrogen_interaction_cutoff2_

Constructor & Destructor Documentation

◆ EtableEvaluator()

core::scoring::etable::EtableEvaluator::EtableEvaluator ( Etable const & etable )

◆ ~EtableEvaluator()

core::scoring::etable::EtableEvaluator::~EtableEvaluator ( )

overridedefault

Member Function Documentation

◆ atom_pair_energy_v() [1/2]

virtual void core::scoring::etable::EtableEvaluator::atom_pair_energy_v	(	conformation::Atom const &	atom1,
		conformation::Atom const &	atom2,
		Real const	weight,
		EnergyMap &	emap,
		Real &	d2
	)		const

inlinevirtual

Reimplemented in core::scoring::etable::TableLookupEvaluator.

References atom_pair_energy_v(), st_atr(), st_rep(), and st_sol().

◆ atom_pair_energy_v() [2/2]

virtual void core::scoring::etable::EtableEvaluator::atom_pair_energy_v	(	conformation::Atom const &	atom1,
		conformation::Atom const &	atom2,
		Real const	weight,
		Real &	atrE,
		Real &	repE,
		Real &	solE,
		Real &	d2
	)		const

pure virtual

Implemented in core::scoring::etable::TableLookupEvaluator, and core::scoring::etable::AnalyticEtableEvaluator.

Referenced by atom_pair_energy_v().

◆ atom_pair_lk_energy_and_deriv_v()

virtual void core::scoring::etable::EtableEvaluator::atom_pair_lk_energy_and_deriv_v	(	conformation::Atom const &	atom1,
		conformation::Atom const &	atom2,
		Real &	solE1,
		Real &	dsolE1,
		bool const	eval_deriv = `false`
	)		const

pure virtual

Implemented in core::scoring::etable::TableLookupEvaluator, and core::scoring::etable::AnalyticEtableEvaluator.

◆ atom_pair_lk_energy_and_deriv_v_efficient()

void core::scoring::etable::EtableEvaluator::atom_pair_lk_energy_and_deriv_v_efficient	(	conformation::Atom const &	atom1,
		conformation::Atom const &	atom2,
		Real &	solE1,
		Real &	solE2,
		Real &	dsolE1,
		bool const	eval_deriv
	)		const

inlinevirtual

Reimplemented in core::scoring::etable::TableLookupEvaluator, and core::scoring::etable::AnalyticEtableEvaluator.

◆ atr_weight()

Real core::scoring::etable::EtableEvaluator::atr_weight ( ) const

inline

References atr_weight_.

◆ clone()

virtual EtableEvaluatorOP core::scoring::etable::EtableEvaluator::clone ( ) const

pure virtual

Implemented in core::scoring::etable::TableLookupEvaluator, and core::scoring::etable::AnalyticEtableEvaluator.

◆ eval_dE_dR_over_r_v()

virtual Real core::scoring::etable::EtableEvaluator::eval_dE_dR_over_r_v	(	conformation::Atom const &	atom1,
		conformation::Atom const &	atom2,
		EnergyMap const &	weights,
		Vector &	f1,
		Vector &	f2
	)		const

pure virtual

Implemented in core::scoring::etable::TableLookupEvaluator, and core::scoring::etable::AnalyticEtableEvaluator.

◆ hydrogen_interaction_cutoff2()

Real core::scoring::etable::EtableEvaluator::hydrogen_interaction_cutoff2 ( ) const

inline

References hydrogen_interaction_cutoff2_.

◆ pair_energy_H_v()

virtual void core::scoring::etable::EtableEvaluator::pair_energy_H_v	(	conformation::Atom const &	atom1,
		conformation::Atom const &	atom2,
		Real const	weight,
		EnergyMap &	emap
	)		const

pure virtual

A Virtual function for the evaluation of an interaction energy of an atom with a hydrogen atom. Not to be confused with the importantly non-virtual function defined in each of the subclasses that templated atom-pair-energy-inline functions invoke (avoiding any virtual-function overhead).

Implemented in core::scoring::etable::TableLookupEvaluator, and core::scoring::etable::AnalyticEtableEvaluator.

◆ rep_weight()

Real core::scoring::etable::EtableEvaluator::rep_weight ( ) const

inline

References rep_weight_.

◆ set_scoretypes()

void core::scoring::etable::EtableEvaluator::set_scoretypes	(	ScoreType	st_atr_in,
		ScoreType	st_rep_in,
		ScoreType	st_sol_in
	)

inline

References st_atr_, st_rep_, and st_sol_.

Referenced by core::scoring::etable::AnalyticEtableEnergy::AnalyticEtableEnergy(), and core::scoring::etable::TableLookupEtableEnergy::TableLookupEtableEnergy().

◆ set_weights()

void core::scoring::etable::EtableEvaluator::set_weights ( EnergyMap const & weights )

inline

References atr_weight_, rep_weight_, sol_weight_, st_atr_, st_rep_, and st_sol_.

◆ sol_weight()

Real core::scoring::etable::EtableEvaluator::sol_weight ( ) const

inline

References sol_weight_.

◆ st_atr()

ScoreType core::scoring::etable::EtableEvaluator::st_atr ( ) const

inline

References st_atr_.

◆ st_rep()

ScoreType core::scoring::etable::EtableEvaluator::st_rep ( ) const

inline

References st_rep_.

◆ st_sol()

ScoreType core::scoring::etable::EtableEvaluator::st_sol ( ) const

inline

References st_sol_.

◆ sum_energies()

Energy core::scoring::etable::EtableEvaluator::sum_energies	(	Real	atr,
		Real	rep,
		Real	solv
	)		const

inline

References atr_weight_, rep_weight_, and sol_weight_.

Referenced by core::scoring::etable::AnalyticEtableEvaluator::heavyatom_heavyatom_energy(), core::scoring::etable::TableLookupEvaluator::heavyatom_heavyatom_energy(), core::scoring::etable::AnalyticEtableEvaluator::heavyatom_hydrogenatom_energy(), core::scoring::etable::TableLookupEvaluator::heavyatom_hydrogenatom_energy(), core::scoring::etable::AnalyticEtableEvaluator::hydrogenatom_heavyatom_energy(), core::scoring::etable::TableLookupEvaluator::hydrogenatom_heavyatom_energy(), core::scoring::etable::AnalyticEtableEvaluator::hydrogenatom_hydrogenatom_energy(), and core::scoring::etable::TableLookupEvaluator::hydrogenatom_hydrogenatom_energy().

Member Data Documentation

◆ atr_weight_

Real core::scoring::etable::EtableEvaluator::atr_weight_

private

Referenced by atr_weight(), set_weights(), and sum_energies().

◆ hydrogen_interaction_cutoff2_

Real core::scoring::etable::EtableEvaluator::hydrogen_interaction_cutoff2_

private

Referenced by hydrogen_interaction_cutoff2().

◆ rep_weight_

Real core::scoring::etable::EtableEvaluator::rep_weight_

private

Referenced by rep_weight(), set_weights(), and sum_energies().

◆ sol_weight_

Real core::scoring::etable::EtableEvaluator::sol_weight_

private

Referenced by set_weights(), sol_weight(), and sum_energies().

◆ st_atr_

ScoreType core::scoring::etable::EtableEvaluator::st_atr_

private

score types: could be either fa_atr/fa_atr_intra, etc.

Referenced by set_scoretypes(), set_weights(), and st_atr().

◆ st_rep_

ScoreType core::scoring::etable::EtableEvaluator::st_rep_

private

Referenced by set_scoretypes(), set_weights(), and st_rep().

◆ st_sol_

ScoreType core::scoring::etable::EtableEvaluator::st_sol_

private

Referenced by set_scoretypes(), set_weights(), and st_sol().

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

src/core/scoring/etable/EtableEnergy.hh
src/core/scoring/etable/EtableEnergy.cc

Public Member Functions

Private Attributes

Constructor & Destructor Documentation

◆ EtableEvaluator()

◆ ~EtableEvaluator()

Member Function Documentation

◆ atom_pair_energy_v() [1/2]

◆ atom_pair_energy_v() [2/2]

◆ atom_pair_lk_energy_and_deriv_v()

◆ atom_pair_lk_energy_and_deriv_v_efficient()

◆ atr_weight()

◆ clone()

◆ eval_dE_dR_over_r_v()

◆ hydrogen_interaction_cutoff2()

◆ pair_energy_H_v()

◆ rep_weight()

◆ set_scoretypes()

◆ set_weights()

◆ sol_weight()

◆ st_atr()

◆ st_rep()

◆ st_sol()

◆ sum_energies()

Member Data Documentation

◆ atr_weight_

◆ hydrogen_interaction_cutoff2_

◆ rep_weight_

◆ sol_weight_

◆ st_atr_

◆ st_rep_

◆ st_sol_