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core::chemical::Atom Class Reference

basic chemical atom More...

#include <Atom.hh>

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Public Member Functions

 Atom ()
 Construct a new atom type with its name and element. More...
 
 Atom (std::string const &name_in, std::string const mm_name, Size const atom_type_index, Size const mm_atom_type_index, Real const charge, Vector const ideal_xyz, AtomICoor const icoor)
 
 Atom (Atom const &src)
 
void print (std::ostream &out) const
 
std::string const & name () const
 
std::string const & mm_name () const
 
Size const & atom_type_index () const
 
Size const & mm_atom_type_index () const
 
Real const & charge () const
 
Vector const & ideal_xyz () const
 
AtomICoor const & icoor () const
 
AtomICooricoor ()
 
void name (std::string const &name)
 
void mm_name (std::string const &name)
 
void atom_type_index (Size const &atom_type_index)
 
void mm_atom_type_index (Size const &mm_atom_type_index)
 
void charge (Real const &charge)
 
void ideal_xyz (Vector const &ideal_xyz)
 
void icoor (AtomICoor const &icoor)
 

Private Attributes

std::string name_
 
std::string mm_name_
 
Size atom_type_index_
 
Size mm_atom_type_index_
 MM atom-type index. More...
 
Real charge_
 
Vector ideal_xyz_
 
AtomICoor icoor_
 

Friends

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

Detailed Description

basic chemical atom

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

Constructor & Destructor Documentation

core::chemical::Atom::Atom ( )
inline

Construct a new atom type with its name and element.

All its properties are unset by default.

core::chemical::Atom::Atom ( std::string const &  name_in,
std::string const  mm_name,
Size const  atom_type_index,
Size const  mm_atom_type_index,
Real const  charge,
Vector const  ideal_xyz,
AtomICoor const  icoor 
)
inline
core::chemical::Atom::Atom ( Atom const &  src)
inline

Member Function Documentation

Size const& core::chemical::Atom::atom_type_index ( ) const
inline
void core::chemical::Atom::atom_type_index ( Size const &  atom_type_index)
inline

References atom_type_index(), and atom_type_index_.

Referenced by atom_type_index().

Real const& core::chemical::Atom::charge ( ) const
inline
void core::chemical::Atom::charge ( Real const &  charge)
inline

References charge(), and charge_.

Referenced by charge().

AtomICoor const& core::chemical::Atom::icoor ( ) const
inline

References icoor_.

AtomICoor& core::chemical::Atom::icoor ( )
inline

References icoor_.

void core::chemical::Atom::icoor ( AtomICoor const &  icoor)
inline
Vector const& core::chemical::Atom::ideal_xyz ( ) const
inline
void core::chemical::Atom::ideal_xyz ( Vector const &  ideal_xyz)
inline

References ideal_xyz(), and ideal_xyz_.

Referenced by ideal_xyz().

Size const& core::chemical::Atom::mm_atom_type_index ( ) const
inline
void core::chemical::Atom::mm_atom_type_index ( Size const &  mm_atom_type_index)
inline
std::string const& core::chemical::Atom::mm_name ( ) const
inline
void core::chemical::Atom::mm_name ( std::string const &  name)
inline

References mm_name_, and name().

std::string const& core::chemical::Atom::name ( ) const
inline

References name_.

Referenced by mm_name(), and print().

void core::chemical::Atom::name ( std::string const &  name)
inline

References name(), and name_.

Referenced by name().

void core::chemical::Atom::print ( std::ostream &  out) const

Friends And Related Function Documentation

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

Member Data Documentation

Size core::chemical::Atom::atom_type_index_
private

Referenced by atom_type_index().

Real core::chemical::Atom::charge_
private

Referenced by charge().

AtomICoor core::chemical::Atom::icoor_
private

Referenced by icoor().

Vector core::chemical::Atom::ideal_xyz_
private

Referenced by ideal_xyz().

Size core::chemical::Atom::mm_atom_type_index_
private

MM atom-type index.

Referenced by mm_atom_type_index().

std::string core::chemical::Atom::mm_name_
private

Referenced by mm_name().

std::string core::chemical::Atom::name_
private

Referenced by name().


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