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core::scoring::mm::MMBondAngleScore Class Reference

Calculates scores of mm bond angle paramater sets given an angle. More...

#include <MMBondAngleScore.hh>

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

 ~MMBondAngleScore () override
 Automatically generated virtual destructor for class deriving directly from VirtualBase. More...
 
 MMBondAngleScore ()
 Default ctor. More...
 
 MMBondAngleScore (MMBondAngleLibrary const &mmtl)
 Alternate ctor that inintalizes class with given MMBondAngleLibrary. More...
 
Real score (Real Ktheta, Real theta0, Real angle) const
 Returns energy given an mm_bondangle_atom_tri and an angle in radians. More...
 
Real score (mm_bondangle_atom_tri bondangle_atom_set, Real angle) const
 Returns energy given an mm_bondangle_atom_tri and an angle in radians. More...
 
Real dscore (Real Ktheta, Real theta0, Real angle) const
 Returns a derivative given an mm_bondangle_atom_trie and an angle in radians. More...
 
Real dscore (mm_bondangle_atom_tri mm_atomtype_set, Real angle) const
 Returns a derivative given an mm_bondangle_atom_trie and an angle in radians. More...
 

Private Attributes

MMBondAngleLibrary const & mm_bondangle_library_
 Local MMBondAngleLibrary for looking up bond angle parameters. More...
 

Detailed Description

Calculates scores of mm bond angle paramater sets given an angle.

Constructor & Destructor Documentation

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

Automatically generated virtual destructor for class deriving directly from VirtualBase.

Auto-generated virtual destructor

core::scoring::mm::MMBondAngleScore::MMBondAngleScore ( )

Default ctor.

core::scoring::mm::MMBondAngleScore::MMBondAngleScore ( MMBondAngleLibrary const &  mmtl)

Alternate ctor that inintalizes class with given MMBondAngleLibrary.

Member Function Documentation

Real core::scoring::mm::MMBondAngleScore::dscore ( Real  Ktheta,
Real  theta0,
Real  angle 
) const

Returns a derivative given an mm_bondangle_atom_trie and an angle in radians.

dscore takes Ktheta, theta0, and an angle in radians and returns an energy derivative.

References protocols::abinitio::abscript::angle_diff().

Referenced by dscore(), and core::scoring::methods::MMBondAngleEnergy::eval_atom_derivative().

Real core::scoring::mm::MMBondAngleScore::dscore ( mm_bondangle_atom_tri  mm_atomtype_set,
Real  angle 
) const

Returns a derivative given an mm_bondangle_atom_trie and an angle in radians.

dScore take a set of 3 mm atom types in the form of an mm_bondangle_tri and an angle in radians and returns an energy derivative. This is done by first looking up the set(s) of bond angle parameters in the library and then calculating the dscore_dang.

References dscore(), core::scoring::mm::MMBondAngleLibrary::lookup(), mm_bondangle_library_, and core::scoring::pair.

Real core::scoring::mm::MMBondAngleScore::score ( Real  Ktheta,
Real  theta0,
Real  angle 
) const

Returns energy given an mm_bondangle_atom_tri and an angle in radians.

score takes Ktheta, theta0, and an angle in radians and returns an energy.

References protocols::abinitio::abscript::angle_diff().

Referenced by core::scoring::methods::MMBondAngleEnergy::eval_intrares_energy(), core::scoring::methods::MMBondAngleEnergy::residue_pair_energy(), and score().

Real core::scoring::mm::MMBondAngleScore::score ( mm_bondangle_atom_tri  mm_atomtype_set,
Real  angle 
) const

Returns energy given an mm_bondangle_atom_tri and an angle in radians.

Score take a set of 3 mm atom types in the form of an mm_bondangle_tri and an angle in radians and returns an energy. This is done by first looking up the set(s) of bond angle parameters in the library and then calculating the score given an angle in radians.

References core::scoring::mm::MMBondAngleLibrary::lookup(), mm_bondangle_library_, core::scoring::pair, and score().

Member Data Documentation

MMBondAngleLibrary const& core::scoring::mm::MMBondAngleScore::mm_bondangle_library_
private

Local MMBondAngleLibrary for looking up bond angle parameters.

Referenced by dscore(), and score().


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