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Public Member Functions | Private Attributes | List of all members
core::scoring::etable::EtableEvaluator Class Referenceabstract

#include <EtableEnergy.hh>

Inheritance diagram for core::scoring::etable::EtableEvaluator:
Inheritance graph
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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
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
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
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
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
Real core::scoring::etable::EtableEvaluator::hydrogen_interaction_cutoff2 ( ) const
inline
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
void core::scoring::etable::EtableEvaluator::set_weights ( EnergyMap const &  weights)
inline
Real core::scoring::etable::EtableEvaluator::sol_weight ( ) const
inline

References sol_weight_.

ScoreType core::scoring::etable::EtableEvaluator::st_atr ( ) const
inline
ScoreType core::scoring::etable::EtableEvaluator::st_rep ( ) const
inline
ScoreType core::scoring::etable::EtableEvaluator::st_sol ( ) const
inline
Energy core::scoring::etable::EtableEvaluator::sum_energies ( Real  atr,
Real  rep,
Real  solv 
) const
inline

Member Data Documentation

Real core::scoring::etable::EtableEvaluator::atr_weight_
private
Real core::scoring::etable::EtableEvaluator::hydrogen_interaction_cutoff2_
private
Real core::scoring::etable::EtableEvaluator::rep_weight_
private
Real core::scoring::etable::EtableEvaluator::sol_weight_
private
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: