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Public Member Functions | Private Attributes | List of all members
core::scoring::mm::MMBondLengthScore Class Reference

#include <MMBondLengthScore.hh>

Inheritance diagram for core::scoring::mm::MMBondLengthScore:
Inheritance graph
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Public Member Functions

 ~MMBondLengthScore () override
 Automatically generated virtual destructor for class deriving directly from VirtualBase. More...
 
 MMBondLengthScore ()
 
 MMBondLengthScore (MMBondLengthLibrary const &mmtl)
 
Real score (Real Kb, Real b0, Real d) const
 
Real score (mm_bondlength_atom_pair mm_atomtype_set, Real d) const
 
Real dscore (Real Kb, Real b0, Real d) const
 
Real dscore (mm_bondlength_atom_pair bondlength_atom_set, Real d) const
 

Private Attributes

MMBondLengthLibrary const & mm_bondlength_library_
 Local MMBondLengthLibrary for looking up bond angle parameters. More...
 

Constructor & Destructor Documentation

core::scoring::mm::MMBondLengthScore::~MMBondLengthScore ( )
overridedefault

Automatically generated virtual destructor for class deriving directly from VirtualBase.

Auto-generated virtual destructor

core::scoring::mm::MMBondLengthScore::MMBondLengthScore ( )
core::scoring::mm::MMBondLengthScore::MMBondLengthScore ( MMBondLengthLibrary const &  mmtl)

Member Function Documentation

Real core::scoring::mm::MMBondLengthScore::dscore ( Real  Kb,
Real  b0,
Real  d 
) const

dscore takes Kb, b0, and a distance; returns an energy derivative.

Referenced by dscore().

Real core::scoring::mm::MMBondLengthScore::dscore ( mm_bondlength_atom_pair  bondlength_atom_set,
Real  d 
) const
Real core::scoring::mm::MMBondLengthScore::score ( Real  Kb,
Real  b0,
Real  d 
) const

dscore takes Kb, b0, and a distance; returns an energy.

Referenced by score().

Real core::scoring::mm::MMBondLengthScore::score ( mm_bondlength_atom_pair  mm_atomtype_set,
Real  d 
) const

Score take a set of 2 mm atom types in the form of an mm_bondlength_pair and a distance in Ang, and returns the energy.

References core::scoring::mm::MMBondLengthLibrary::lookup(), mm_bondlength_library_, core::scoring::pair, and score().

Member Data Documentation

MMBondLengthLibrary const& core::scoring::mm::MMBondLengthScore::mm_bondlength_library_
private

Local MMBondLengthLibrary for looking up bond angle parameters.

Referenced by dscore(), and score().


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