Atom Class Reference

Object for storing atomic data. More...

#include <Atom.h>

Public Member Functions
void	ang_to_bohr ()
	Atom (string symbol, double x, double y, double z)
	Atom (int atom_num, double x, double y, double z)
element	get_element_info (std::string symbol)
element	get_element_info (int Z)

Public Attributes
std::string	symbol
std::string	name
int	Z
std::array< double, 3 >	coords

Detailed Description

Object for storing atomic data.

Contains atomic name, symbol, nuclear charge, and coordinates.

Constructor & Destructor Documentation

Atom() [1/2]

Atom::Atom	(	string	symbol,
		double	x,
		double	y,
		double	z
	)

Constructs Atom object from atomic symbol and coordinates.

Parameters

symbol	element symbol
x	x coordinate
y	y coordinate
z	z coordinate

Atom() [2/2]

Atom::Atom	(	int	atom_num,
		double	x,
		double	y,
		double	z
	)

Constructs Atom object from atomic number and coordinates.

Parameters

atom_num	atomic number
x	x coordinate
y	y coordinate
z	z coordinate

Member Function Documentation

ang_to_bohr()

void Atom::ang_to_bohr

(

)

Converts coordinates from angstrom to bohr units.

get_element_info() [1/2]

element Atom::get_element_info

(

std::string

symbol

)

Returns element struct corresponding to atomic symbol

Parameters

symbol

atomic symbol

Returns

element: Element struct corresponding to atomic symbol

get_element_info() [2/2]

element Atom::get_element_info

(

int

Z

)

Returns element struct corresponding to atomic number

Parameters

Z	atomic number

Returns

element: Element struct corresponding to atomic number

Member Data Documentation

coords

std::array<double,3> Atom::coords

Atomic coordinates, assumed to be in bohr units by the rest of the program

name

std::string Atom::name

Element name

symbol

std::string Atom::symbol

Atomic symbol

Z

int Atom::Z

Nuclear charge

---

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

• /home/runner/work/opencap/opencap/opencap/include/Atom.h