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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:
Inheritance graph
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Public Member Functions

 ~MMTorsionScore () override
 Automatically generated virtual destructor for class deriving directly from VirtualBase. 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.

Constructor & Destructor Documentation

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

Automatically generated virtual destructor for class deriving directly from VirtualBase.

Auto-generated virtual destructor

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

Default ctor.

core::scoring::mm::MMTorsionScore::MMTorsionScore ( MMTorsionLibrary const &  mmtl)

Alternate ctor that inintalizes class with given MMTorsionLibrary.

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.

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.

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.

Referenced by dscore(), and score().


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