#include <operation.hpp>

Public Attributes
std::vector< int >	atom_map

Vector3D	fractional_translation

std::array< std::array< int, 3 >, 3 >	reciprocal_rotation

std::array< std::array< int, 3 >, 3 >	rotation

Detailed Description

A single symmetry operation: rotation matrix (integer, crystal coords) and fractional translation (crystal coords). Real-space fractional coords transform as: x' = rotation * x + fractional_translation G-vector Miller indices transform as: G' = reciprocal_rotation * G where reciprocal_rotation = (rotation^{-1})^T. For non-symmorphic operations, the phase factor is exp(-i 2π G · τ).

Definition at line 26 of file operation.hpp.

Member Data Documentation

◆ atom_map

std::vector<int> q3::SymmetryOperation::atom_map

Definition at line 30 of file operation.hpp.

◆ fractional_translation

Vector3D q3::SymmetryOperation::fractional_translation

Definition at line 29 of file operation.hpp.

Referenced by q3::SymmetryAnalyzer::get_symmetry_operations().

◆ reciprocal_rotation

std::array<std::array<int, 3>, 3> q3::SymmetryOperation::reciprocal_rotation

Definition at line 28 of file operation.hpp.

Referenced by q3::SymmetryAnalyzer::get_symmetry_operations().

◆ rotation

std::array<std::array<int, 3>, 3> q3::SymmetryOperation::rotation

Definition at line 27 of file operation.hpp.

Referenced by q3::cartesian_rotation_of(), and q3::SymmetryAnalyzer::get_symmetry_operations().

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