core::scoring::etable::EtableEvaluator Class Reference

#include <EtableEnergy.hh>

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

Public Member Functions
	EtableEvaluator (Etable const &etable)
	~EtableEvaluator () override
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

core::scoring::etable::EtableEvaluator::EtableEvaluator

(

Etable const &

etable

)

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

overridedefault

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.

Referenced by atom_pair_energy_v().

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().

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_.

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.

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

inline

References hydrogen_interaction_cutoff2_.

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.

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(), 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(), atom_pair_energy_v(), 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(), atom_pair_energy_v(), 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(), atom_pair_energy_v(), 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().

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

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