core::scoring::mm::MMTorsionScore Class Reference

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

#include <MMTorsionScore.hh>

Inheritance diagram for core::scoring::mm::MMTorsionScore:

Collaboration diagram for core::scoring::mm::MMTorsionScore:

Public Member Functions
virtual	~MMTorsionScore ()
	Automatically generated virtual destructor for class deriving directly from ReferenceCount. More...
	MMTorsionScore ()
	Default ctor. More...
	MMTorsionScore (MMTorsionLibrary const &mmtl)
	Alternate ctor that inintalizes class with given MMTorsionLibrary. More...
Real	score (mm_torsion_atom_quad dihedral_atom_set, Real angle) const
	Returns energy given an mm_torsion_atom_quad and an angle in radians. More...
Real	dscore (mm_torsion_atom_quad dihedral_atom_set, Real angle) const
	Returns derivative of the energy given an mm_torsion_atom_quad and an angle in radians. More...

Private Attributes
MMTorsionLibrary const &	mm_torsion_library_
	Local MMTorsionLibrary for looking up torsion parameters. More...

Detailed Description

Calculates scores of mm torsion paramater sets given an angle.

Definition at line 51 of file MMTorsionScore.hh.

Constructor & Destructor Documentation

core::scoring::mm::MMTorsionScore::~MMTorsionScore ( )

virtual

Automatically generated virtual destructor for class deriving directly from ReferenceCount.

Auto-generated virtual destructor

Definition at line 47 of file MMTorsionScore.cc.

core::scoring::mm::MMTorsionScore::MMTorsionScore

(

)

Default ctor.

Definition at line 49 of file MMTorsionScore.cc.

core::scoring::mm::MMTorsionScore::MMTorsionScore

(

MMTorsionLibrary const &

mmtl)

Alternate ctor that inintalizes class with given MMTorsionLibrary.

Definition at line 53 of file MMTorsionScore.cc.

Member Function Documentation

Real core::scoring::mm::MMTorsionScore::dscore	(	mm_torsion_atom_quad	mm_atomtype_set,
		Real	angle
	)		const

Returns derivative of the energy given an mm_torsion_atom_quad and an angle in radians.

dscore take a set of 4 mm atom types in the form of an mm_torsion_quad and an angle in radians and returns an energy derivative. This is done by first looking up the set(s) of torsional parameters in the library and then calculating the score derivative given an angle in radians.

Definition at line 101 of file MMTorsionScore.cc.

References core::scoring::mm::MMTorsionLibrary::lookup(), mm_torsion_library_, and core::scoring::pair.

Real core::scoring::mm::MMTorsionScore::score	(	mm_torsion_atom_quad	mm_atomtype_set,
		Real	angle
	)		const

Returns energy given an mm_torsion_atom_quad and an angle in radians.

Score take a set of 4 mm atom types in the form of an mm_torsion_quad and an angle in radians and returns an energy. This is done by first looking up the set(s) of torsional parameters in the library and then calculating the score given an angle in radians.

Definition at line 61 of file MMTorsionScore.cc.

References core::scoring::mm::MMTorsionLibrary::lookup(), mm_torsion_library_, and core::scoring::pair.

Member Data Documentation

MMTorsionLibrary const& core::scoring::mm::MMTorsionScore::mm_torsion_library_

private

Local MMTorsionLibrary for looking up torsion parameters.

Definition at line 73 of file MMTorsionScore.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/MMTorsionScore.hh
• src/core/scoring/mm/MMTorsionScore.cc