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:

Collaboration diagram for core::scoring::mm::MMBondAngleScore:

Public Member Functions
virtual	~MMBondAngleScore ()
	Automatically generated virtual destructor for class deriving directly from ReferenceCount. 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.

Definition at line 51 of file MMBondAngleScore.hh.

Constructor & Destructor Documentation

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

virtual

Automatically generated virtual destructor for class deriving directly from ReferenceCount.

Auto-generated virtual destructor

Definition at line 50 of file MMBondAngleScore.cc.

core::scoring::mm::MMBondAngleScore::MMBondAngleScore

(

)

Default ctor.

Definition at line 52 of file MMBondAngleScore.cc.

core::scoring::mm::MMBondAngleScore::MMBondAngleScore

(

MMBondAngleLibrary const &

mmtl)

Alternate ctor that inintalizes class with given MMBondAngleLibrary.

Definition at line 56 of file MMBondAngleScore.cc.

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.

Definition at line 112 of file MMBondAngleScore.cc.

References protocols::MakeRotLib::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.

Definition at line 122 of file MMBondAngleScore.cc.

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.

Definition at line 63 of file MMBondAngleScore.cc.

References protocols::MakeRotLib::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.

Definition at line 73 of file MMBondAngleScore.cc.

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.

Definition at line 81 of file MMBondAngleScore.hh.

Referenced by dscore(), and score().

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

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