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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::ICoorOrbitalDataicoor ()
 
orbitals::ICoorOrbitalDatanew_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
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
std::string const& core::chemical::Orbital::name ( ) const
inline
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
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
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().


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