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

#include <EtableEnergy.hh>

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
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
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
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_

Constructor & Destructor Documentation

core::scoring::etable::AnalyticEtableEvaluator::AnalyticEtableEvaluator

(

Etable const &

etable

)

core::scoring::etable::AnalyticEtableEvaluator::~AnalyticEtableEvaluator

(

)

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

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.

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

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

References atom_pair_energy().

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

virtual

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

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

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

virtual

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

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

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

References core::scoring::etable::Etable::analytic_etable_derivatives(), numeric::xyzVector< class >::cross(), numeric::xyzVector< class >::distance_squared(), 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.

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

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

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

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

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.

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

atom-pair-energy inline type resolution function

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

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

atom-pair-energy inline type resolution function

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

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

atom-pair-energy inline type resolution function

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

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

atom-pair-energy inline type resolution function

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

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

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

Real core::scoring::etable::AnalyticEtableEvaluator::safe_max_dis2_

private

Referenced by eval_dE_dR_over_r().

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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