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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:
Inheritance graph
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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
Real core::scoring::mm::MMLJScore::min_dist ( Size  atom1,
Size  atom2,
Size  path_distance 
) const
MMLJLibrary const& core::scoring::mm::MMLJScore::mm_lj_library ( ) const
inline
Energy core::scoring::mm::MMLJScore::score ( Size  atom1,
Size  atom2,
Size  path_distance,
Real  distance_sq 
) const

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().


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