core::scoring::mm::MMLJEnergyTable Class Reference

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#include <MMLJEnergyTable.hh>

Inheritance diagram for core::scoring::mm::MMLJEnergyTable:

Public Types
typedef utility::vector1< Real >	EnergyVector
	@briefs typedefs More...
typedef utility::vector1< utility::vector1< EnergyVector * > >	MMLJScoreTable

Public Member Functions
	~MMLJEnergyTable () override
	Automatically generated virtual destructor for class deriving directly from VirtualBase. More...
	MMLJEnergyTable ()
	Default ctor. More...
MMLJScore const &	mm_lj_score () const
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Real	max_dist () const
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void	score (Size atom1, Size atom2, Size path_distance, Real squared_distance, Real &rep, Real &atr) const
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void	deriv_score (Size atom1, Size atom2, Size path_distance, Real squared_distance, Real &rep, Real &atr) const
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Private Attributes
mm::MMLJScore	mm_lj_score_
	Local MMLJLibrary for looking up lj parameters. More...
Real	max_dist_
Real	linear_switch_point

Detailed Description

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Member Typedef Documentation

EnergyVector

typedef utility::vector1< Real > core::scoring::mm::MMLJEnergyTable::EnergyVector

@briefs typedefs

MMLJScoreTable

typedef utility::vector1< utility::vector1< EnergyVector* > > core::scoring::mm::MMLJEnergyTable::MMLJScoreTable

Constructor & Destructor Documentation

~MMLJEnergyTable()

core::scoring::mm::MMLJEnergyTable::~MMLJEnergyTable ( )

overridedefault

Automatically generated virtual destructor for class deriving directly from VirtualBase.

Auto-generated virtual destructor

MMLJEnergyTable()

core::scoring::mm::MMLJEnergyTable::MMLJEnergyTable

(

)

Default ctor.

Member Function Documentation

deriv_score()

void core::scoring::mm::MMLJEnergyTable::deriv_score	(	Size	atom1,
		Size	atom2,
		Size	path_distance,
		Real	squared_distance,
		Real &	rep,
		Real &	atr
	)		const

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References core::scoring::mm::MMLJScore::deriv_score(), linear_switch_point, max_dist_, core::scoring::mm::MMLJScore::min_dist(), and mm_lj_score_.

Referenced by core::scoring::methods::MMLJEnergyInter::eval_atom_derivative(), and core::scoring::methods::MMLJEnergyIntra::eval_intrares_derivatives().

max_dist()

Real core::scoring::mm::MMLJEnergyTable::max_dist ( ) const

inline

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References max_dist_.

Referenced by core::scoring::methods::MMLJEnergyInter::hydrogen_interaction_cutoff().

mm_lj_score()

MMLJScore const& core::scoring::mm::MMLJEnergyTable::mm_lj_score ( ) const

inline

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References mm_lj_score_.

Referenced by core::scoring::methods::MMLJEnergyInter::setup_for_minimizing(), and core::scoring::methods::MMLJEnergyIntra::setup_for_minimizing_for_residue().

score()

void core::scoring::mm::MMLJEnergyTable::score	(	Size	atom1,
		Size	atom2,
		Size	path_distance,
		Real	squared_distance,
		Real &	rep,
		Real &	atr
	)		const

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References core::scoring::mm::MMLJScore::deriv_score(), linear_switch_point, max_dist_, core::scoring::mm::MMLJScore::min_dist(), mm_lj_score_, and core::scoring::mm::MMLJScore::score().

Referenced by core::scoring::methods::MMLJEnergyIntra::eval_intrares_energy(), core::scoring::methods::MMLJEnergyIntra::eval_intrares_energy_ext(), core::scoring::methods::MMLJEnergyInter::heavyatom_heavyatom_energy(), core::scoring::methods::MMLJEnergyInter::heavyatom_hydrogenatom_energy(), core::scoring::methods::MMLJEnergyInter::hydrogenatom_heavyatom_energy(), core::scoring::methods::MMLJEnergyInter::hydrogenatom_hydrogenatom_energy(), and core::scoring::methods::MMLJEnergyInter::residue_pair_energy().

Member Data Documentation

linear_switch_point

Real core::scoring::mm::MMLJEnergyTable::linear_switch_point

private

Referenced by deriv_score(), and score().

max_dist_

Real core::scoring::mm::MMLJEnergyTable::max_dist_

private

Referenced by deriv_score(), max_dist(), and score().

mm_lj_score_

mm::MMLJScore core::scoring::mm::MMLJEnergyTable::mm_lj_score_

private

Local MMLJLibrary for looking up lj parameters.

Referenced by deriv_score(), mm_lj_score(), and score().

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

• src/core/scoring/mm/MMLJEnergyTable.hh
• src/core/scoring/mm/MMLJEnergyTable.cc