core::scoring::GenBornResidueInfo Class Reference

#include <GenBornPotential.hh>

Inheritance diagram for core::scoring::GenBornResidueInfo:

Public Types
typedef conformation::Residue	Residue

Public Member Functions
	~GenBornResidueInfo () override
GenBornResidueInfoOP	clone () const
	GenBornResidueInfo (Residue const &rsd)
Size	size () const
Real	atomic_radius (Size const atm) const
Real &	atomic_radius (Size const atm)
Real	born_radius (Size const atm) const
Real &	born_radius (Size const atm)
Real	scale_factor (Size const atm) const
Real &	scale_factor (Size const atm)
void	initialize (Residue const &rsd)

Private Attributes
utility::vector1< Real >	atomic_radius_
utility::vector1< Real >	born_radius_
utility::vector1< Real >	scale_factor_

Member Typedef Documentation

Residue

typedef conformation::Residue core::scoring::GenBornResidueInfo::Residue

Constructor & Destructor Documentation

~GenBornResidueInfo()

core::scoring::GenBornResidueInfo::~GenBornResidueInfo ( )

overridedefault

GenBornResidueInfo()

core::scoring::GenBornResidueInfo::GenBornResidueInfo ( Residue const &  rsd )

inline

References initialize().

Member Function Documentation

atomic_radius() [1/2]

Real& core::scoring::GenBornResidueInfo::atomic_radius ( Size const  atm )

inline

References atomic_radius_.

atomic_radius() [2/2]

Real core::scoring::GenBornResidueInfo::atomic_radius ( Size const  atm ) const

inline

References atomic_radius_.

Referenced by core::scoring::GenBornPotential::eval_atom_derivative(), core::scoring::GenBornPotential::finalize_born_radii(), core::scoring::GenBornPotential::get_res_res_elecE(), and core::scoring::GenBornPotential::res_res_burial().

born_radius() [1/2]

Real& core::scoring::GenBornResidueInfo::born_radius ( Size const  atm )

inline

References born_radius_.

born_radius() [2/2]

Real core::scoring::GenBornResidueInfo::born_radius ( Size const  atm ) const

inline

References born_radius_.

Referenced by core::scoring::GenBornPotential::eval_atom_derivative(), core::scoring::GenBornPotential::finalize_born_radii(), core::scoring::GenBornPotential::get_all_born_radii(), core::scoring::GenBornPotential::get_res_res_elecE(), core::scoring::GenBornPotential::get_single_rotamer_born_radii(), core::scoring::GenBornPotential::get_template_born_radii(), and core::scoring::GenBornPotential::res_res_burial().

clone()

GenBornResidueInfoOP core::scoring::GenBornResidueInfo::clone ( ) const

inline

initialize()

void core::scoring::GenBornResidueInfo::initialize

(

conformation::Residue const &

rsd

)

References core::conformation::Residue::atom_type(), core::conformation::Residue::atom_type_set(), atomic_radius_, born_radius_, core::chemical::AtomType::extra_parameter(), core::chemical::AtomTypeSet::extra_parameter_index(), core::conformation::Residue::natoms(), and scale_factor_.

Referenced by GenBornResidueInfo(), and core::scoring::GenBornPotential::update_residue_for_packing().

scale_factor() [1/2]

Real& core::scoring::GenBornResidueInfo::scale_factor ( Size const  atm )

inline

References scale_factor_.

scale_factor() [2/2]

Real core::scoring::GenBornResidueInfo::scale_factor ( Size const  atm ) const

inline

References scale_factor_.

Referenced by core::scoring::GenBornPotential::res_res_burial().

size()

Size core::scoring::GenBornResidueInfo::size ( ) const

inline

References atomic_radius_.

Referenced by core::scoring::GenBornPotential::finalize_born_radii().

Member Data Documentation

atomic_radius_

utility::vector1< Real > core::scoring::GenBornResidueInfo::atomic_radius_

private

Referenced by atomic_radius(), initialize(), and size().

born_radius_

utility::vector1< Real > core::scoring::GenBornResidueInfo::born_radius_

private

Referenced by born_radius(), and initialize().

scale_factor_

utility::vector1< Real > core::scoring::GenBornResidueInfo::scale_factor_

private

Referenced by initialize(), and scale_factor().

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

• src/core/scoring/GenBornPotential.hh
• src/core/scoring/GenBornPotential.cc