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SIRIUS 7.5.0
Electronic structure library and applications
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sirius::nearest_neighbour_descriptor Struct Reference

Descriptor of an atom in a list of nearest neighbours for each atom. More...

#include <typedefs.hpp>

Public Attributes

int atom_id
 Index of the neighbouring atom. More...
 
std::array< int, 3 > translation
 Translation in fractional coordinates. More...
 
double distance
 Distance from the central atom. More...
 
std::array< double, 3 > rc
 Vector connecting central atom with the neighbour in Cartesian coordinates. More...
 

Detailed Description

Descriptor of an atom in a list of nearest neighbours for each atom.

See sirius::Unit_cell::find_nearest_neighbours() for the details of usage.

Definition at line 159 of file typedefs.hpp.

Member Data Documentation

◆ atom_id

int sirius::nearest_neighbour_descriptor::atom_id

Index of the neighbouring atom.

Definition at line 162 of file typedefs.hpp.

◆ translation

std::array<int, 3> sirius::nearest_neighbour_descriptor::translation

Translation in fractional coordinates.

Definition at line 165 of file typedefs.hpp.

◆ distance

double sirius::nearest_neighbour_descriptor::distance

Distance from the central atom.

Definition at line 168 of file typedefs.hpp.

◆ rc

std::array<double, 3> sirius::nearest_neighbour_descriptor::rc

Vector connecting central atom with the neighbour in Cartesian coordinates.

Definition at line 171 of file typedefs.hpp.


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