core::scoring::lkball::lkbtrie::LKBTrieEvaluator Class Reference

#include <LKBTrieEvaluator.hh>

Public Member Functions
	LKBTrieEvaluator (core::Real wt_lk_ball, core::Real wt_lk_ball_iso, core::Real wt_lk_ball_wtd, core::Real wt_lk_ball_bridge, core::Real wt_lk_ball_bridge_uncpl, core::scoring::lkball::LK_BallEnergy const &lkb, core::scoring::etable::EtableCOP etable)
	~LKBTrieEvaluator ()
Energy	heavyatom_heavyatom_energy (LKBAtom const &at1, LKBAtom const &at2, DistanceSquared &d2, Size &) const
Energy	heavyatom_hydrogenatom_energy (LKBAtom const &, LKBAtom const &, Size &, core::scoring::trie::TrieVsTrieCachedDataContainerBase const *const ) const
Energy	hydrogenatom_heavyatom_energy (LKBAtom const &, LKBAtom const &, Size &, core::scoring::trie::TrieVsTrieCachedDataContainerBase const *const ) const
Energy	hydrogenatom_hydrogenatom_energy (LKBAtom const &, LKBAtom const &, Size &, core::scoring::trie::TrieVsTrieCachedDataContainerBase const *const ) const
core::Real	hydrogen_interaction_cutoff2 () const

Private Attributes
core::Real	wt_lk_ball_
core::Real	wt_lk_ball_iso_
core::Real	wt_lk_ball_wtd_
core::Real	wt_lk_ball_bridge_
core::Real	wt_lk_ball_bridge_uncpl_
core::scoring::lkball::LK_BallEnergy const &	lkb_
core::scoring::etable::EtableCOP	etable_

Constructor & Destructor Documentation

core::scoring::lkball::lkbtrie::LKBTrieEvaluator::LKBTrieEvaluator	(	core::Real	wt_lk_ball,
		core::Real	wt_lk_ball_iso,
		core::Real	wt_lk_ball_wtd,
		core::Real	wt_lk_ball_bridge,
		core::Real	wt_lk_ball_bridge_uncpl,
		core::scoring::lkball::LK_BallEnergy const &	lkb,
		core::scoring::etable::EtableCOP	etable
	)

core::scoring::lkball::lkbtrie::LKBTrieEvaluator::~LKBTrieEvaluator ( )

default

Member Function Documentation

Energy core::scoring::lkball::lkbtrie::LKBTrieEvaluator::heavyatom_heavyatom_energy	(	LKBAtom const &	at1,
		LKBAtom const &	at2,
		DistanceSquared &	d2,
		Size &
	)		const

References core::scoring::lkball::lkbtrie::LKBAtom::atom(), core::scoring::lkball::lkbtrie::LKBAtom::atom_weights(), etable_, core::scoring::lkball::LK_BallEnergy::get_lk_fractional_contribution(), core::scoring::lkball::LK_BallEnergy::get_lkbr_fractional_contribution(), lkb_, core::scoring::lkball::lkbtrie::LKBAtom::n_attached_waters(), protocols::hybridization::score, core::conformation::Atom::type(), core::scoring::lkball::lkbtrie::LKBAtom::waters(), wt_lk_ball_, wt_lk_ball_bridge_, wt_lk_ball_bridge_uncpl_, wt_lk_ball_iso_, wt_lk_ball_wtd_, and core::conformation::Atom::xyz().

Energy core::scoring::lkball::lkbtrie::LKBTrieEvaluator::heavyatom_hydrogenatom_energy ( LKBAtom const &  , LKBAtom const &  , Size &  , core::scoring::trie::TrieVsTrieCachedDataContainerBase const *  const  ) const

inline

core::Real core::scoring::lkball::lkbtrie::LKBTrieEvaluator::hydrogen_interaction_cutoff2

(

)

const

References core::scoring::lkball::LK_BallEnergy::atomic_interaction_cutoff(), and lkb_.

Energy core::scoring::lkball::lkbtrie::LKBTrieEvaluator::hydrogenatom_heavyatom_energy ( LKBAtom const &  , LKBAtom const &  , Size &  , core::scoring::trie::TrieVsTrieCachedDataContainerBase const *  const  ) const

inline

Energy core::scoring::lkball::lkbtrie::LKBTrieEvaluator::hydrogenatom_hydrogenatom_energy ( LKBAtom const &  , LKBAtom const &  , Size &  , core::scoring::trie::TrieVsTrieCachedDataContainerBase const *  const  ) const

inline

Member Data Documentation

core::scoring::etable::EtableCOP core::scoring::lkball::lkbtrie::LKBTrieEvaluator::etable_

private

Referenced by heavyatom_heavyatom_energy().

core::scoring::lkball::LK_BallEnergy const& core::scoring::lkball::lkbtrie::LKBTrieEvaluator::lkb_

private

Referenced by heavyatom_heavyatom_energy(), and hydrogen_interaction_cutoff2().

core::Real core::scoring::lkball::lkbtrie::LKBTrieEvaluator::wt_lk_ball_

private

Referenced by heavyatom_heavyatom_energy().

core::Real core::scoring::lkball::lkbtrie::LKBTrieEvaluator::wt_lk_ball_bridge_

private

Referenced by heavyatom_heavyatom_energy().

core::Real core::scoring::lkball::lkbtrie::LKBTrieEvaluator::wt_lk_ball_bridge_uncpl_

private

Referenced by heavyatom_heavyatom_energy().

core::Real core::scoring::lkball::lkbtrie::LKBTrieEvaluator::wt_lk_ball_iso_

private

Referenced by heavyatom_heavyatom_energy().

core::Real core::scoring::lkball::lkbtrie::LKBTrieEvaluator::wt_lk_ball_wtd_

private

Referenced by heavyatom_heavyatom_energy().

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

• src/core/scoring/lkball/lkbtrie/LKBTrieEvaluator.hh
• src/core/scoring/lkball/lkbtrie/LKBTrieEvaluator.cc