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core::scoring::etable::AnalyticEtableEvaluator Class Reference

#include <EtableEnergy.hh>

Inheritance diagram for core::scoring::etable::AnalyticEtableEvaluator:
Inheritance graph
[legend]

Public Member Functions

 AnalyticEtableEvaluator (Etable const &etable)
 
 ~AnalyticEtableEvaluator () override
 
void residue_atom_pair_energy (conformation::Residue const &rsd1, conformation::Residue const &rsd2, count_pair::CountPairFunction const &cp, EnergyMap &emap) const
 Atom pair energy inline type resolution function. More...
 
void residue_atom_pair_energy_sidechain_backbone (conformation::Residue const &rsd1, conformation::Residue const &rsd2, count_pair::CountPairFunction const &cp, EnergyMap &emap) const
 
void residue_atom_pair_energy_sidechain_whole (conformation::Residue const &rsd1, conformation::Residue const &rsd2, count_pair::CountPairFunction const &cp, EnergyMap &emap) const
 
void residue_atom_pair_energy_backbone_backbone (conformation::Residue const &rsd1, conformation::Residue const &rsd2, count_pair::CountPairFunction const &cp, EnergyMap &emap) const
 
void residue_atom_pair_energy_sidechain_sidechain (conformation::Residue const &rsd1, conformation::Residue const &rsd2, count_pair::CountPairFunction const &cp, EnergyMap &emap) const
 
void trie_vs_trie (trie::RotamerTrieBase const &trie1, trie::RotamerTrieBase const &trie2, trie::TrieCountPairBase &cp, ObjexxFCL::FArray2D< core::PackerEnergy > &pair_energy_table, ObjexxFCL::FArray2D< core::PackerEnergy > &temp_table) const
 Trie vs trie / trie vs path type resolution functions. More...
 
void trie_vs_path (trie::RotamerTrieBase const &trie1, trie::RotamerTrieBase const &trie2, trie::TrieCountPairBase &cp, utility::vector1< core::PackerEnergy > &pair_energy_vector, utility::vector1< core::PackerEnergy > &temp_vector) const
 
void atom_pair_energy (conformation::Atom const &atom1, conformation::Atom const &atom2, Real const weight, EnergyMap &emap, Real &d2) const
 A non-virtual function for the evaluation of an interaction energy of a pair of atoms that is invoked directly by the atom-pair-energy-inline functions without any virtual-function overhead. More...
 
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 override
 
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 override
 
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 override
 
void atom_pair_energy (conformation::Atom const &atom1, conformation::Atom const &atom2, Real const weight, Real &atr, Real &rep, Real &solv, Real &d2) const
 A non-virtual function for the evaluation of an interaction energy of a pair of atoms that is invoked by functions that are themselves invoked by the atom-pair-energy-inline functions without any virtual-function overhead. More...
 
void pair_energy_H_v (conformation::Atom const &atom1, conformation::Atom const &atom2, Real const weight, EnergyMap &emap) const override
 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...
 
void pair_energy_H (conformation::Atom const &atom1, conformation::Atom const &atom2, Real const weight, EnergyMap &emap) const
 A non-virtual function for the evaluation of an interaction energy of a pair of atoms that is invoked directly by the atom-pair-energy-inline functions without any virtual-function overhead. More...
 
Real eval_dE_dR_over_r_v (conformation::Atom const &atom1, conformation::Atom const &atom2, EnergyMap const &weights, Vector &f1, Vector &f2) const override
 
Real eval_dE_dR_over_r (conformation::Atom const &atom1, conformation::Atom const &atom2, EnergyMap const &weights, Vector &f1, Vector &f2) const
 
Energy heavyatom_heavyatom_energy (etrie::EtableAtom const &at1, etrie::EtableAtom const &at2, DistanceSquared &d2, Size &) const
 Inline Methods For Trie-vs-Trie Algorithm. More...
 
Energy heavyatom_hydrogenatom_energy (etrie::EtableAtom const &at1, etrie::EtableAtom const &at2, Size &, core::scoring::trie::TrieVsTrieCachedDataContainerBase const *const ) const
 
Energy hydrogenatom_heavyatom_energy (etrie::EtableAtom const &at1, etrie::EtableAtom const &at2, Size &, core::scoring::trie::TrieVsTrieCachedDataContainerBase const *const ) const
 
Energy hydrogenatom_hydrogenatom_energy (etrie::EtableAtom const &at1, etrie::EtableAtom const &at2, Size &, core::scoring::trie::TrieVsTrieCachedDataContainerBase const *const ) const
 
- Public Member Functions inherited from core::scoring::etable::EtableEvaluator
 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 atom_pair_energy_v (conformation::Atom const &atom1, conformation::Atom const &atom2, Real const weight, EnergyMap &emap, Real &d2) const
 

Private Attributes

Etable const & etable_
 
Real safe_max_dis2_
 

Constructor & Destructor Documentation

core::scoring::etable::AnalyticEtableEvaluator::AnalyticEtableEvaluator ( Etable const &  etable)
core::scoring::etable::AnalyticEtableEvaluator::~AnalyticEtableEvaluator ( )
overridedefault

Member Function Documentation

void core::scoring::etable::AnalyticEtableEvaluator::atom_pair_energy ( conformation::Atom const &  atom1,
conformation::Atom const &  atom2,
Real const  weight,
EnergyMap emap,
Real d2 
) const
inline

A non-virtual function for the evaluation of an interaction energy of a pair of atoms that is invoked directly by the atom-pair-energy-inline functions without any virtual-function overhead.

References core::scoring::etable::EtableEvaluator::st_atr(), core::scoring::etable::EtableEvaluator::st_rep(), and core::scoring::etable::EtableEvaluator::st_sol().

Referenced by atom_pair_energy_v(), heavyatom_heavyatom_energy(), heavyatom_hydrogenatom_energy(), hydrogenatom_heavyatom_energy(), hydrogenatom_hydrogenatom_energy(), and pair_energy_H().

void core::scoring::etable::AnalyticEtableEvaluator::atom_pair_energy ( conformation::Atom const &  atom1,
conformation::Atom const &  atom2,
Real const  weight,
Real atr,
Real rep,
Real solv,
Real d2 
) const
inline

A non-virtual function for the evaluation of an interaction energy of a pair of atoms that is invoked by functions that are themselves invoked by the atom-pair-energy-inline functions without any virtual-function overhead.

AnalyticEtableEvaluator inline methods.

References core::scoring::etable::Etable::analytic_etable_evaluation(), and etable_.

void core::scoring::etable::AnalyticEtableEvaluator::atom_pair_energy_v ( conformation::Atom const &  atom1,
conformation::Atom const &  atom2,
Real const  weight,
Real atrE,
Real repE,
Real solE,
Real d2 
) const
inlineoverridevirtual
void core::scoring::etable::AnalyticEtableEvaluator::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
overridevirtual
void core::scoring::etable::AnalyticEtableEvaluator::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
overridevirtual
Real core::scoring::etable::AnalyticEtableEvaluator::eval_dE_dR_over_r ( conformation::Atom const &  atom1,
conformation::Atom const &  atom2,
EnergyMap const &  weights,
Vector f1,
Vector f2 
) const
inline
Real core::scoring::etable::AnalyticEtableEvaluator::eval_dE_dR_over_r_v ( conformation::Atom const &  atom1,
conformation::Atom const &  atom2,
EnergyMap const &  weights,
Vector f1,
Vector f2 
) const
inlineoverridevirtual
Energy core::scoring::etable::AnalyticEtableEvaluator::heavyatom_heavyatom_energy ( etrie::EtableAtom const &  at1,
etrie::EtableAtom const &  at2,
DistanceSquared d2,
Size  
) const
inline

Inline Methods For Trie-vs-Trie Algorithm.

References atom_pair_energy(), and core::scoring::etable::EtableEvaluator::sum_energies().

Energy core::scoring::etable::AnalyticEtableEvaluator::heavyatom_hydrogenatom_energy ( etrie::EtableAtom const &  at1,
etrie::EtableAtom const &  at2,
Size ,
core::scoring::trie::TrieVsTrieCachedDataContainerBase const *  const 
) const
inline
Energy core::scoring::etable::AnalyticEtableEvaluator::hydrogenatom_heavyatom_energy ( etrie::EtableAtom const &  at1,
etrie::EtableAtom const &  at2,
Size ,
core::scoring::trie::TrieVsTrieCachedDataContainerBase const *  const 
) const
inline
Energy core::scoring::etable::AnalyticEtableEvaluator::hydrogenatom_hydrogenatom_energy ( etrie::EtableAtom const &  at1,
etrie::EtableAtom const &  at2,
Size ,
core::scoring::trie::TrieVsTrieCachedDataContainerBase const *  const 
) const
inline
void core::scoring::etable::AnalyticEtableEvaluator::pair_energy_H ( conformation::Atom const &  atom1,
conformation::Atom const &  atom2,
Real const  weight,
EnergyMap emap 
) const
inline

A non-virtual function for the evaluation of an interaction energy of a pair of atoms that is invoked directly by the atom-pair-energy-inline functions without any virtual-function overhead.

References atom_pair_energy(), core::scoring::etable::EtableEvaluator::st_atr(), core::scoring::etable::EtableEvaluator::st_rep(), and core::scoring::etable::EtableEvaluator::st_sol().

Referenced by pair_energy_H_v().

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

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).

Implements core::scoring::etable::EtableEvaluator.

References pair_energy_H().

void core::scoring::etable::AnalyticEtableEvaluator::residue_atom_pair_energy ( conformation::Residue const &  rsd1,
conformation::Residue const &  rsd2,
count_pair::CountPairFunction const &  cp,
EnergyMap emap 
) const

Atom pair energy inline type resolution function.

atom-pair-energy inline type resolution function

References core::scoring::etable::count_pair::CountPairFunction::residue_atom_pair_energy().

Referenced by core::scoring::etable::AnalyticEtableEnergy::eval_intrares_energy().

void core::scoring::etable::AnalyticEtableEvaluator::residue_atom_pair_energy_backbone_backbone ( conformation::Residue const &  rsd1,
conformation::Residue const &  rsd2,
count_pair::CountPairFunction const &  cp,
EnergyMap emap 
) const
void core::scoring::etable::AnalyticEtableEvaluator::residue_atom_pair_energy_sidechain_backbone ( conformation::Residue const &  rsd1,
conformation::Residue const &  rsd2,
count_pair::CountPairFunction const &  cp,
EnergyMap emap 
) const
void core::scoring::etable::AnalyticEtableEvaluator::residue_atom_pair_energy_sidechain_sidechain ( conformation::Residue const &  rsd1,
conformation::Residue const &  rsd2,
count_pair::CountPairFunction const &  cp,
EnergyMap emap 
) const
void core::scoring::etable::AnalyticEtableEvaluator::residue_atom_pair_energy_sidechain_whole ( conformation::Residue const &  rsd1,
conformation::Residue const &  rsd2,
count_pair::CountPairFunction const &  cp,
EnergyMap emap 
) const
void core::scoring::etable::AnalyticEtableEvaluator::trie_vs_path ( trie::RotamerTrieBase const &  trie1,
trie::RotamerTrieBase const &  trie2,
trie::TrieCountPairBase cp,
utility::vector1< core::PackerEnergy > &  pair_energy_vector,
utility::vector1< core::PackerEnergy > &  temp_vector 
) const

first level polymorphic type resolution function

References core::scoring::trie::RotamerTrieBase::trie_vs_path().

void core::scoring::etable::AnalyticEtableEvaluator::trie_vs_trie ( trie::RotamerTrieBase const &  trie1,
trie::RotamerTrieBase const &  trie2,
trie::TrieCountPairBase cp,
ObjexxFCL::FArray2D< core::PackerEnergy > &  pair_energy_table,
ObjexxFCL::FArray2D< core::PackerEnergy > &  temp_table 
) const

Trie vs trie / trie vs path type resolution functions.

first level polymorphic type resolution function

References core::scoring::trie::RotamerTrieBase::trie_vs_trie().

Member Data Documentation

Etable const& core::scoring::etable::AnalyticEtableEvaluator::etable_
private
Real core::scoring::etable::AnalyticEtableEvaluator::safe_max_dis2_
private

Referenced by eval_dE_dR_over_r().


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