core::scoring::elec::electrie::ElecTrieEvaluator Class Reference

#include <ElecTrieEvaluator.hh>

Public Member Functions
	ElecTrieEvaluator (core::Real wt_bb_bb, core::Real wt_bb_sc, core::Real wt_sc_bb, core::Real wt_sc_sc, core::scoring::elec::FA_ElecEnergy const &elec)
	~ElecTrieEvaluator ()
Real	elec_weight (bool at1isbb, bool at2isbb) const
Energy	heavyatom_heavyatom_energy (ElecAtom const &at1, ElecAtom const &at2, DistanceSquared &d2, Size &) const
Energy	heavyatom_hydrogenatom_energy (ElecAtom const &at1, ElecAtom const &at2, Size &, core::scoring::trie::TrieVsTrieCachedDataContainerBase const *const) const
Energy	hydrogenatom_heavyatom_energy (ElecAtom const &at1, ElecAtom const &at2, Size &, core::scoring::trie::TrieVsTrieCachedDataContainerBase const *const) const
Energy	hydrogenatom_hydrogenatom_energy (ElecAtom const &at1, ElecAtom const &at2, Size &, core::scoring::trie::TrieVsTrieCachedDataContainerBase const *const) const
core::Real	hydrogen_interaction_cutoff2 () const

Private Attributes
core::Real	wbb_bb_
core::Real	wbb_sc_
core::Real	wsc_bb_
core::Real	wsc_sc_
core::scoring::elec::FA_ElecEnergy const &	elec_

Constructor & Destructor Documentation

ElecTrieEvaluator()

core::scoring::elec::electrie::ElecTrieEvaluator::ElecTrieEvaluator	(	core::Real	wt_bb_bb,
		core::Real	wt_bb_sc,
		core::Real	wt_sc_bb,
		core::Real	wt_sc_sc,
		core::scoring::elec::FA_ElecEnergy const &	elec
	)

~ElecTrieEvaluator()

core::scoring::elec::electrie::ElecTrieEvaluator::~ElecTrieEvaluator ( )

default

Member Function Documentation

elec_weight()

Real core::scoring::elec::electrie::ElecTrieEvaluator::elec_weight ( bool  at1isbb, bool  at2isbb  ) const

inline

References wbb_bb_, wbb_sc_, wsc_bb_, and wsc_sc_.

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

heavyatom_heavyatom_energy()

Energy core::scoring::elec::electrie::ElecTrieEvaluator::heavyatom_heavyatom_energy ( ElecAtom const &  at1, ElecAtom const &  at2, DistanceSquared &  d2, Size &    ) const

inline

References core::scoring::elec::electrie::ElecAtom::charge(), core::scoring::elec::FA_ElecEnergy::coulomb(), elec_, elec_weight(), core::scoring::etable::coulomb::Coulomb::eval_atom_atom_fa_elecE(), core::scoring::elec::electrie::ElecAtom::isbb(), protocols::hybridization::score, and core::scoring::elec::electrie::ElecAtom::xyz().

heavyatom_hydrogenatom_energy()

Energy core::scoring::elec::electrie::ElecTrieEvaluator::heavyatom_hydrogenatom_energy ( ElecAtom const &  at1, ElecAtom const &  at2, Size &  , core::scoring::trie::TrieVsTrieCachedDataContainerBase const * const    ) const

inline

References core::scoring::elec::electrie::ElecAtom::charge(), core::scoring::elec::FA_ElecEnergy::coulomb(), elec_, elec_weight(), core::scoring::etable::coulomb::Coulomb::eval_atom_atom_fa_elecE(), core::scoring::elec::electrie::ElecAtom::isbb(), protocols::hybridization::score, and core::scoring::elec::electrie::ElecAtom::xyz().

hydrogen_interaction_cutoff2()

core::Real core::scoring::elec::electrie::ElecTrieEvaluator::hydrogen_interaction_cutoff2

(

)

const

References elec_, and core::scoring::elec::FA_ElecEnergy::hydrogen_interaction_cutoff2().

hydrogenatom_heavyatom_energy()

Energy core::scoring::elec::electrie::ElecTrieEvaluator::hydrogenatom_heavyatom_energy ( ElecAtom const &  at1, ElecAtom const &  at2, Size &  , core::scoring::trie::TrieVsTrieCachedDataContainerBase const * const    ) const

inline

References core::scoring::elec::electrie::ElecAtom::charge(), core::scoring::elec::FA_ElecEnergy::coulomb(), elec_, elec_weight(), core::scoring::etable::coulomb::Coulomb::eval_atom_atom_fa_elecE(), core::scoring::elec::electrie::ElecAtom::isbb(), protocols::hybridization::score, and core::scoring::elec::electrie::ElecAtom::xyz().

hydrogenatom_hydrogenatom_energy()

Energy core::scoring::elec::electrie::ElecTrieEvaluator::hydrogenatom_hydrogenatom_energy ( ElecAtom const &  at1, ElecAtom const &  at2, Size &  , core::scoring::trie::TrieVsTrieCachedDataContainerBase const * const    ) const

inline

References core::scoring::elec::electrie::ElecAtom::charge(), core::scoring::elec::FA_ElecEnergy::coulomb(), elec_, elec_weight(), core::scoring::etable::coulomb::Coulomb::eval_atom_atom_fa_elecE(), core::scoring::elec::electrie::ElecAtom::isbb(), protocols::hybridization::score, and core::scoring::elec::electrie::ElecAtom::xyz().

Member Data Documentation

elec_

core::scoring::elec::FA_ElecEnergy const& core::scoring::elec::electrie::ElecTrieEvaluator::elec_

private

Referenced by heavyatom_heavyatom_energy(), heavyatom_hydrogenatom_energy(), hydrogen_interaction_cutoff2(), hydrogenatom_heavyatom_energy(), and hydrogenatom_hydrogenatom_energy().

wbb_bb_

core::Real core::scoring::elec::electrie::ElecTrieEvaluator::wbb_bb_

private

Referenced by elec_weight().

wbb_sc_

core::Real core::scoring::elec::electrie::ElecTrieEvaluator::wbb_sc_

private

Referenced by elec_weight().

wsc_bb_

core::Real core::scoring::elec::electrie::ElecTrieEvaluator::wsc_bb_

private

Referenced by elec_weight().

wsc_sc_

core::Real core::scoring::elec::electrie::ElecTrieEvaluator::wsc_sc_

private

Referenced by elec_weight().

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

• src/core/scoring/elec/electrie/ElecTrieEvaluator.hh
• src/core/scoring/elec/electrie/ElecTrieEvaluator.cc