occ::qm::cint::Atom Struct Reference

Class representing and holding data for an Atom in 3D space. More...

#include <atom.h>

Public Member Functions
void	rotate (const Mat3 &rotation)
	rotate the position of this atom about the origin by the provided rotation matrix
void	translate (const Vec3 &translation)
	translate the position of this atom by the provided translation (Bohr)
Vec3	position () const
	convenience helper to convert this position into Vec3
void	set_position (const Vec3 &v)
	convenience helper to set this position from Vec3
double	square_distance (double xx, double yy, double zz) const
	the square euclidean distance from another point in space (Bohr^2)
double	square_distance (const Atom &other) const
	the square euclidean distance from another atom (Bohr^2)

Public Attributes
int	atomic_number
	the atomic number of this atom i.e. which element it is
double	x
	3D coordinates in Bohr
double	y
double	z

Detailed Description

Class representing and holding data for an Atom in 3D space.

Small, minimal structure designed to hold very little information and be trivially copyable.

Member Function Documentation

position()

Vec3 occ::core::Atom::position ( ) const

inline

convenience helper to convert this position into Vec3

rotate()

void occ::core::Atom::rotate ( const Mat3 & rotation )

inline

rotate the position of this atom about the origin by the provided rotation matrix

set_position()

void occ::core::Atom::set_position ( const Vec3 & v )

inline

convenience helper to set this position from Vec3

square_distance() [1/2]

double occ::core::Atom::square_distance ( const Atom & other ) const

inline

the square euclidean distance from another atom (Bohr^2)

square_distance() [2/2]

double occ::core::Atom::square_distance ( double xx, double yy, double zz ) const

inline

the square euclidean distance from another point in space (Bohr^2)

translate()

void occ::core::Atom::translate ( const Vec3 & translation )

inline

translate the position of this atom by the provided translation (Bohr)

Member Data Documentation

atomic_number

int occ::core::Atom::atomic_number

the atomic number of this atom i.e. which element it is

x

double occ::core::Atom::x

3D coordinates in Bohr

y

double occ::core::Atom::y

z

double occ::core::Atom::z

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

• /home/runner/work/occ/occ/include/occ/core/atom.h