core::chemical::Orbital Class Reference

basic chemical atom More...

#include <Orbital.hh>

Public Member Functions
	Orbital ()
	Construct a new atom type with its name and element. More...
	Orbital (std::string const &name_in, Size const orbital_type_index, Vector const &xyz)
	Orbital (Orbital const &)=default
void	print (std::ostream &out) const
std::string const &	name () const
Size const &	orbital_type_index () const
Vector const &	ideal_xyz () const
orbitals::ICoorOrbitalData const &	icoor () const
orbitals::ICoorOrbitalData const &	new_icoor () const
orbitals::ICoorOrbitalData &	icoor ()
orbitals::ICoorOrbitalData &	new_icoor ()
void	name (std::string const &name)
void	orbital_type_index (Size const &atom_type_index)
void	ideal_xyz (Vector const &xyz)
void	icoor (orbitals::ICoorOrbitalData const &icoor)
void	new_icoor (orbitals::ICoorOrbitalData const &new_icoor)

Private Attributes
std::string	name_
Size	orbital_type_index_
Vector	ideal_xyz_
orbitals::ICoorOrbitalData	icoor_
orbitals::ICoorOrbitalData	new_icoor_

Friends
std::ostream &	operator<< (std::ostream &out, const Orbital &atom_type)

Detailed Description

basic chemical atom

name, element, certain properties and parameters from .params file

Constructor & Destructor Documentation

core::chemical::Orbital::Orbital ( )

inline

Construct a new atom type with its name and element.

All its properties are unset by default.

core::chemical::Orbital::Orbital ( std::string const &  name_in, Size const  orbital_type_index, Vector const &  xyz  )

inline

core::chemical::Orbital::Orbital ( Orbital const &  )

default

Member Function Documentation

orbitals::ICoorOrbitalData const& core::chemical::Orbital::icoor ( ) const

inline

References icoor_.

Referenced by core::chemical::ResidueType::orbital_icoor_data().

orbitals::ICoorOrbitalData& core::chemical::Orbital::icoor ( )

inline

References icoor_.

void core::chemical::Orbital::icoor ( orbitals::ICoorOrbitalData const &  icoor )

inline

References icoor(), and icoor_.

Referenced by icoor().

Vector const& core::chemical::Orbital::ideal_xyz ( ) const

inline

References ideal_xyz_.

void core::chemical::Orbital::ideal_xyz ( Vector const &  xyz )

inline

References ideal_xyz_, and protocols::kinmatch::xyz().

std::string const& core::chemical::Orbital::name ( ) const

inline

References name_.

Referenced by core::conformation::Residue::orbital_name(), and print().

void core::chemical::Orbital::name ( std::string const &  name )

inline

References name(), and name_.

Referenced by name().

orbitals::ICoorOrbitalData const& core::chemical::Orbital::new_icoor ( ) const

inline

References new_icoor_.

Referenced by core::chemical::ResidueType::new_orbital_icoor_data().

orbitals::ICoorOrbitalData& core::chemical::Orbital::new_icoor ( )

inline

References new_icoor_.

void core::chemical::Orbital::new_icoor ( orbitals::ICoorOrbitalData const &  new_icoor )

inline

References new_icoor(), and new_icoor_.

Referenced by new_icoor().

Size const& core::chemical::Orbital::orbital_type_index ( ) const

inline

References orbital_type_index_.

Referenced by core::conformation::Residue::assign_orbitals(), print(), and core::conformation::Residue::set_orbital_xyz().

void core::chemical::Orbital::orbital_type_index ( Size const &  atom_type_index )

inline

References orbital_type_index_.

void core::chemical::Orbital::print

(

std::ostream &

out

)

const

References name(), and orbital_type_index().

Referenced by core::chemical::operator<<().

Friends And Related Function Documentation

std::ostream& operator<< ( std::ostream &  out, const Orbital &  atom_type  )

friend

Member Data Documentation

orbitals::ICoorOrbitalData core::chemical::Orbital::icoor_

private

Referenced by icoor().

Vector core::chemical::Orbital::ideal_xyz_

private

Referenced by ideal_xyz().

std::string core::chemical::Orbital::name_

private

Referenced by name().

orbitals::ICoorOrbitalData core::chemical::Orbital::new_icoor_

private

Referenced by new_icoor().

Size core::chemical::Orbital::orbital_type_index_

private

Referenced by orbital_type_index().

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

• src/core/chemical/Orbital.hh
• src/core/chemical/Orbital.cc