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

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#include <MMLJEnergyTable.hh>

Public Types
typedef utility::vector1< Real >	EnergyVector
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typedef utility::vector1 < utility::vector1 < EnergyVector * > >	MMLJScoreTable

Public Member Functions
virtual	~MMLJEnergyTable ()
	Automatically generated virtual destructor for class deriving directly from ReferenceCount. 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...
MMLJScoreTable	mm_atom_pair_rep_energy_table_
MMLJScoreTable	mm_atom_pair_atr_energy_table_
MMLJScoreTable	mm_atom_pair_rep_deriv_table_
MMLJScoreTable	mm_atom_pair_atr_deriv_table_
MMLJScoreTable	mm_atom_pair_rep_three_bond_energy_table_
MMLJScoreTable	mm_atom_pair_atr_three_bond_energy_table_
MMLJScoreTable	mm_atom_pair_rep_three_bond_deriv_table_
MMLJScoreTable	mm_atom_pair_atr_three_bond_deriv_table_
Real	max_dist_
Real	bin_dist_
Size	bins_per_angstrom_squared_
Real	linear_switch_point

Detailed Description

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Member Typedef Documentation

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

typedefs

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

Constructor & Destructor Documentation

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

virtual

Automatically generated virtual destructor for class deriving directly from ReferenceCount.

Auto-generated virtual destructor

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

(

)

Default ctor.

References bin_dist_, chemical, core::scoring::mm::MMLJScore::deriv_score(), j, linear_switch_point, max_dist_, core::scoring::mm::MMLJScore::min_dist(), mm_atom_pair_atr_deriv_table_, mm_atom_pair_atr_energy_table_, mm_atom_pair_atr_three_bond_deriv_table_, mm_atom_pair_atr_three_bond_energy_table_, mm_atom_pair_rep_deriv_table_, mm_atom_pair_rep_energy_table_, mm_atom_pair_rep_three_bond_deriv_table_, mm_atom_pair_rep_three_bond_energy_table_, core::scoring::mm::MMLJLibrary::mm_atom_set(), core::scoring::mm::MMLJScore::mm_lj_library(), mm_lj_score_, core::scoring::mm::MMLJScore::score(), and core::scoring::mm::TR.

Member Function Documentation

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 bin, bins_per_angstrom_squared_, max_dist_, mm_atom_pair_atr_deriv_table_, mm_atom_pair_atr_three_bond_deriv_table_, mm_atom_pair_rep_deriv_table_, and mm_atom_pair_rep_three_bond_deriv_table_.

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

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().

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

inline

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References mm_lj_score_.

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

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 bin, bins_per_angstrom_squared_, max_dist_, mm_atom_pair_atr_energy_table_, mm_atom_pair_atr_three_bond_energy_table_, mm_atom_pair_rep_energy_table_, and mm_atom_pair_rep_three_bond_energy_table_.

Referenced by core::scoring::methods::MMLJEnergyIntra::eval_intrares_energy(), 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

Real core::scoring::mm::MMLJEnergyTable::bin_dist_

private

Referenced by MMLJEnergyTable().

Size core::scoring::mm::MMLJEnergyTable::bins_per_angstrom_squared_

private

Referenced by deriv_score(), and score().

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

private

Referenced by MMLJEnergyTable().

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

private

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

MMLJScoreTable core::scoring::mm::MMLJEnergyTable::mm_atom_pair_atr_deriv_table_

private

Referenced by deriv_score(), and MMLJEnergyTable().

MMLJScoreTable core::scoring::mm::MMLJEnergyTable::mm_atom_pair_atr_energy_table_

private

Referenced by MMLJEnergyTable(), and score().

MMLJScoreTable core::scoring::mm::MMLJEnergyTable::mm_atom_pair_atr_three_bond_deriv_table_

private

Referenced by deriv_score(), and MMLJEnergyTable().

MMLJScoreTable core::scoring::mm::MMLJEnergyTable::mm_atom_pair_atr_three_bond_energy_table_

private

Referenced by MMLJEnergyTable(), and score().

MMLJScoreTable core::scoring::mm::MMLJEnergyTable::mm_atom_pair_rep_deriv_table_

private

Referenced by deriv_score(), and MMLJEnergyTable().

MMLJScoreTable core::scoring::mm::MMLJEnergyTable::mm_atom_pair_rep_energy_table_

private

Referenced by MMLJEnergyTable(), and score().

MMLJScoreTable core::scoring::mm::MMLJEnergyTable::mm_atom_pair_rep_three_bond_deriv_table_

private

Referenced by deriv_score(), and MMLJEnergyTable().

MMLJScoreTable core::scoring::mm::MMLJEnergyTable::mm_atom_pair_rep_three_bond_energy_table_

private

Referenced by MMLJEnergyTable(), and score().

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

private

Local MMLJLibrary for looking up lj parameters.

Referenced by mm_lj_score(), and MMLJEnergyTable().

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

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