Rosetta Core: core::scoring::etable::EtableEvaluator Class Reference

Rosetta Core 2014.35

#include <EtableEnergy.hh>

Public Member Functions
	EtableEvaluator (Etable const &etable)

	~EtableEvaluator ()

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	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_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

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

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

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

Member Function Documentation

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.

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.

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.

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

inline

References atr_weight_.

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

inline

References hydrogen_interaction_cutoff2_.

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

inline

References rep_weight_.

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(), core::scoring::rna::RNA_FullAtomVDW_BasePhosphateCreator::create_energy_method(), and core::scoring::etable::TableLookupEtableEnergy::TableLookupEtableEnergy().

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_.

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

inline

References sol_weight_.

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

inline

References st_atr_.

Referenced by core::scoring::etable::AnalyticEtableEvaluator::atom_pair_energy(), core::scoring::etable::TableLookupEvaluator::atom_pair_energy(), core::scoring::etable::AnalyticEtableEvaluator::eval_dE_dR_over_r(), core::scoring::etable::TableLookupEvaluator::eval_dE_dR_over_r(), core::scoring::etable::TableLookupEtableEnergy::eval_intrares_energy(), core::scoring::etable::AnalyticEtableEnergy::eval_intrares_energy(), core::scoring::etable::AnalyticEtableEvaluator::pair_energy_H(), and core::scoring::etable::TableLookupEvaluator::pair_energy_H().

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

inline

References st_rep_.

Referenced by core::scoring::etable::AnalyticEtableEvaluator::atom_pair_energy(), core::scoring::etable::TableLookupEvaluator::atom_pair_energy(), core::scoring::etable::AnalyticEtableEvaluator::eval_dE_dR_over_r(), core::scoring::etable::TableLookupEvaluator::eval_dE_dR_over_r(), core::scoring::etable::TableLookupEtableEnergy::eval_intrares_energy(), core::scoring::etable::AnalyticEtableEnergy::eval_intrares_energy(), core::scoring::etable::AnalyticEtableEvaluator::pair_energy_H(), and core::scoring::etable::TableLookupEvaluator::pair_energy_H().

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

inline

References st_sol_.

Referenced by core::scoring::etable::AnalyticEtableEvaluator::atom_pair_energy(), core::scoring::etable::TableLookupEvaluator::atom_pair_energy(), core::scoring::etable::AnalyticEtableEvaluator::eval_dE_dR_over_r(), core::scoring::etable::TableLookupEvaluator::eval_dE_dR_over_r(), core::scoring::etable::TableLookupEtableEnergy::eval_intrares_energy(), core::scoring::etable::AnalyticEtableEnergy::eval_intrares_energy(), core::scoring::etable::AnalyticEtableEvaluator::pair_energy_H(), and core::scoring::etable::TableLookupEvaluator::pair_energy_H().

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

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

private

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

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

private

Referenced by hydrogen_interaction_cutoff2().

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

private

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

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

private

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

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().

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

private

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

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