#include <EtableEnergy.hh>

Inheritance diagram for core::scoring::etable::AnalyticEtableEvaluator:

Collaboration diagram for core::scoring::etable::AnalyticEtableEvaluator:

Public Member Functions
	AnalyticEtableEvaluator (Etable const &etable)

	~AnalyticEtableEvaluator ()

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 (conformation::Atom const &atom1, conformation::Atom const &atom2, Real const weight, EnergyMap &emap, Real &d2) 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

void	atom_pair_energy (conformation::Atom const &atom1, conformation::Atom const &atom2, Real const weight, Real &atr, Real &rep, Real &solv, Real &d2) const
	AnalyticEtableEvaluator inline methods. More...

void	pair_energy_H (conformation::Atom const &atom1, conformation::Atom const &atom2, Real const weight, EnergyMap &emap) const

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 &) const

Energy	hydrogenatom_heavyatom_energy (etrie::EtableAtom const &at1, etrie::EtableAtom const &at2, Size &) const

Energy	hydrogenatom_hydrogenatom_energy (etrie::EtableAtom const &at1, etrie::EtableAtom const &at2, Size &) const

Public Member Functions inherited from core::scoring::etable::EtableEvaluator
	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

Private Attributes
Etable const &	etable_

Real	safe_max_dis2_

Detailed Description

Definition at line 109 of file EtableEnergy.hh.

Constructor & Destructor Documentation

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

Definition at line 360 of file EtableEnergy.cc.

core::scoring::etable::AnalyticEtableEvaluator::~AnalyticEtableEvaluator ( )

Definition at line 366 of file EtableEnergy.cc.

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

Definition at line 190 of file EtableEnergy.hh.

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

AnalyticEtableEvaluator inline methods.

Definition at line 1019 of file EtableEnergy.hh.

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

virtual 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

inlinevirtual

Definition at line 207 of file EtableEnergy.hh.

References atom_pair_energy().

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

Definition at line 1040 of file EtableEnergy.hh.

References core::scoring::etable::Etable::analytic_etable_derivatives(), etable_, safe_max_dis2_, core::scoring::etable::EtableEvaluator::st_atr(), core::scoring::etable::EtableEvaluator::st_rep(), core::scoring::etable::EtableEvaluator::st_sol(), and core::conformation::Atom::xyz().

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.

Definition at line 260 of file EtableEnergy.hh.

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 &
	)		const

inline

Definition at line 273 of file EtableEnergy.hh.

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

Energy core::scoring::etable::AnalyticEtableEvaluator::hydrogenatom_heavyatom_energy	(	etrie::EtableAtom const &	at1,
		etrie::EtableAtom const &	at2,
		Size &
	)		const

inline

Definition at line 285 of file EtableEnergy.hh.

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

Energy core::scoring::etable::AnalyticEtableEvaluator::hydrogenatom_hydrogenatom_energy	(	etrie::EtableAtom const &	at1,
		etrie::EtableAtom const &	at2,
		Size &
	)		const

inline

Definition at line 297 of file EtableEnergy.hh.

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

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

inline

Definition at line 234 of file EtableEnergy.hh.

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

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 functions.