#include <EtableEnergy.hh>

Inheritance diagram for core::scoring::etable::TableLookupEvaluator:

Public Member Functions
	TableLookupEvaluator (Etable const &etable_in)

	~TableLookupEvaluator () 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 functions. 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_v (conformation::Atom const &atom1, conformation::Atom const &atom2, Real const weight, EnergyMap &emap, 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, 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_energy (conformation::Atom const &atom1, conformation::Atom const &atom2, Real const weight, Real &atr, Real &rep, Real &solv, Real &d2) const

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

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...

void	pair_energy_H (conformation::Atom const &atom1, conformation::Atom const &atom2, Real const weight, Real &atr, Real &rep, Real &solv) 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...

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

Private Member Functions
bool	interpolate_bins (conformation::Atom const &atom1, conformation::Atom const &atom2, Real &d2, int &disbin, Real &frac) const

Private Attributes
ObjexxFCL::FArray3D< Real > const &	ljatr_

ObjexxFCL::FArray3D< Real > const &	ljrep_

ObjexxFCL::FArray3D< Real > const &	solv1_

ObjexxFCL::FArray3D< Real > const &	solv2_

ObjexxFCL::FArray3D< Real > const &	dljatr_

ObjexxFCL::FArray3D< Real > const &	dljrep_

ObjexxFCL::FArray3D< Real > const &	dsolv_

Real	safe_max_dis2_

int	etable_bins_per_A2_

Constructor & Destructor Documentation

core::scoring::etable::TableLookupEvaluator::TableLookupEvaluator ( Etable const & etable_in )

core::scoring::etable::TableLookupEvaluator::~TableLookupEvaluator ( )

overridedefault

Member Function Documentation

void core::scoring::etable::TableLookupEvaluator::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(), and protocols::qsar::scoring_grid::SolvationGrid::refresh().

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

inline

References interpolate_bins(), protocols::antibody::l1, protocols::antibody::l2, ljatr_, ljrep_, solv1_, solv2_, and core::conformation::Atom::type().

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

inlineoverridevirtual

Reimplemented from core::scoring::etable::EtableEvaluator.

References atom_pair_energy().

void core::scoring::etable::TableLookupEvaluator::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

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

References atom_pair_energy().

void core::scoring::etable::TableLookupEvaluator::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

inlineoverridevirtual

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

References etable_bins_per_A2_, interpolate_bins(), protocols::antibody::l1, protocols::antibody::l2, solv1_, and core::conformation::Atom::type().

void core::scoring::etable::TableLookupEvaluator::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

inlineoverridevirtual

Reimplemented from core::scoring::etable::EtableEvaluator.

References etable_bins_per_A2_, interpolate_bins(), protocols::antibody::l1, protocols::antibody::l2, solv1_, and core::conformation::Atom::type().

Real core::scoring::etable::TableLookupEvaluator::eval_dE_dR_over_r	(	conformation::Atom const &	atom1,
		conformation::Atom const &	atom2,
		EnergyMap const &	weights,
		Vector &	f1,
		Vector &	f2
	)		const

inline

References dljatr_, dljrep_, dsolv_, interpolate_bins(), protocols::antibody::l1, protocols::antibody::l2, safe_max_dis2_, core::scoring::etable::EtableEvaluator::st_atr(), core::scoring::etable::EtableEvaluator::st_rep(), core::scoring::etable::EtableEvaluator::st_sol(), core::conformation::Atom::type(), and core::conformation::Atom::xyz().

Referenced by eval_dE_dR_over_r_v().

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

inlineoverridevirtual

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

References eval_dE_dR_over_r().

Energy core::scoring::etable::TableLookupEvaluator::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::TableLookupEvaluator::heavyatom_hydrogenatom_energy	(	etrie::EtableAtom const &	at1,
		etrie::EtableAtom const &	at2,
		Size &	,
		core::scoring::trie::TrieVsTrieCachedDataContainerBase const *	const
	)		const

inline

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

Energy core::scoring::etable::TableLookupEvaluator::hydrogenatom_heavyatom_energy	(	etrie::EtableAtom const &	at1,
		etrie::EtableAtom const &	at2,
		Size &	,
		core::scoring::trie::TrieVsTrieCachedDataContainerBase const *	const
	)		const

inline

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

Energy core::scoring::etable::TableLookupEvaluator::hydrogenatom_hydrogenatom_energy	(	etrie::EtableAtom const &	at1,
		etrie::EtableAtom const &	at2,
		Size &	,
		core::scoring::trie::TrieVsTrieCachedDataContainerBase const *	const
	)		const

inline

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

bool core::scoring::etable::TableLookupEvaluator::interpolate_bins	(	conformation::Atom const &	atom1,
		conformation::Atom const &	atom2,
		Real &	d2,
		int &	disbin,
		Real &	frac
	)		const

inlineprivate

References etable_bins_per_A2_, safe_max_dis2_, and core::conformation::Atom::xyz().

Referenced by atom_pair_energy(), atom_pair_lk_energy_and_deriv_v(), atom_pair_lk_energy_and_deriv_v_efficient(), eval_dE_dR_over_r(), and pair_energy_H().

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

Referenced by heavyatom_hydrogenatom_energy(), hydrogenatom_heavyatom_energy(), hydrogenatom_hydrogenatom_energy(), and pair_energy_H_v().

void core::scoring::etable::TableLookupEvaluator::pair_energy_H	(	conformation::Atom const &	atom1,
		conformation::Atom const &	atom2,
		Real const	weight,
		Real &	atr,
		Real &	rep,
		Real &	solv
	)		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 interpolate_bins(), protocols::antibody::l1, protocols::antibody::l2, ljatr_, ljrep_, and core::conformation::Atom::type().

void core::scoring::etable::TableLookupEvaluator::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::TableLookupEvaluator::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 functions.