core::scoring::mm::MMLJScore Class Reference

Calculates scores of mm lj paramater sets given two mm atom types, the path distance of the 2 atoms and actual distance between the two atoms. More...

#include <MMLJScore.hh>

Inheritance diagram for core::scoring::mm::MMLJScore:

Public Member Functions
	MMLJScore ()
	Default ctor. More...
	MMLJScore (MMLJLibrary const &mmljl)
	Alternate ctor that inintalizes class with given MMLJLibrary. More...
	~MMLJScore () override
MMLJLibrary const &	mm_lj_library () const
	blah More...
Energy	score (Size atom1, Size atom2, Size path_distance, Real distance) const
	blah More...
Energy	deriv_score (Size atom1, Size atom2, Size path_distance, Real distance) const
	blah More...
Real	min_dist (Size atom1, Size atom2, Size path_distance) const
	blah More...

Private Attributes
MMLJLibrary const &	mm_lj_library_
	Local MMLJLibrary for looking up lj parameters. More...

Detailed Description

Calculates scores of mm lj paramater sets given two mm atom types, the path distance of the 2 atoms and actual distance between the two atoms.

blah

Constructor & Destructor Documentation

core::scoring::mm::MMLJScore::MMLJScore

(

)

Default ctor.

core::scoring::mm::MMLJScore::MMLJScore

(

MMLJLibrary const &

mmljl

)

Alternate ctor that inintalizes class with given MMLJLibrary.

core::scoring::mm::MMLJScore::~MMLJScore ( )

overridedefault

Member Function Documentation

Energy core::scoring::mm::MMLJScore::deriv_score	(	Size	atom1,
		Size	atom2,
		Size	path_distance,
		Real	distance_sq
	)		const

blah

blah

References core::scoring::mm::MMLJLibrary::lookup(), core::scoring::mm::MMLJLibrary::lookup_three_bond(), and mm_lj_library_.

Referenced by core::scoring::mm::MMLJEnergyTable::deriv_score(), and core::scoring::mm::MMLJEnergyTable::score().

Real core::scoring::mm::MMLJScore::min_dist	(	Size	atom1,
		Size	atom2,
		Size	path_distance
	)		const

blah

Notably, this returns the minimum distance, NOT the minimum dist sq

References core::scoring::mm::MMLJLibrary::lookup(), core::scoring::mm::MMLJLibrary::lookup_three_bond(), and mm_lj_library_.

Referenced by core::scoring::mm::MMLJEnergyTable::deriv_score(), and core::scoring::mm::MMLJEnergyTable::score().

MMLJLibrary const& core::scoring::mm::MMLJScore::mm_lj_library ( ) const

inline

blah

References mm_lj_library_.

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

Energy core::scoring::mm::MMLJScore::score	(	Size	atom1,
		Size	atom2,
		Size	path_distance,
		Real	distance_sq
	)		const

blah

blah

References core::scoring::mm::MMLJLibrary::lookup(), core::scoring::mm::MMLJLibrary::lookup_three_bond(), and mm_lj_library_.

Referenced by core::scoring::mm::MMLJEnergyTable::score().

Member Data Documentation

MMLJLibrary const& core::scoring::mm::MMLJScore::mm_lj_library_

private

Local MMLJLibrary for looking up lj parameters.

Referenced by deriv_score(), min_dist(), mm_lj_library(), and score().

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

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