File symmetry.h

Header for molecular symmetry detection and analysis.

Definition (symmetry.h)

Detailed Description

Le Nhan Pham

2025

This header file declares classes and functions for detecting molecular point groups, analyzing symmetry elements, and performing symmetry-based calculations. It includes implementations of the SYVA algorithm for automatic point group determination.

Includes

• algorithm

• array

• chemsys.h (File chemsys.h)

• stdexcept

• string

• vector

Namespaces

• Namespace symmetry

Classes

• Struct SymmetryData

• Struct Vector3D

• Class SymmetryDetector

Functions

• Function symmetry::add_Cn

• Function symmetry::add_perm

• Function symmetry::add_SG

• Function symmetry::PG_determ

• Function symmetry::sym_elements

• Function symmetry::symclass

• Function symmetry::symm_check

• Function symmetry::symm_cmass

• Function symmetry::symm_crossp

• Function symmetry::symm_cshift

• Function symmetry::symm_dot

• Function symmetry::symm_igcd

• Function symmetry::symm_inversion

• Function symmetry::symm_point_group

• Function symmetry::symm_reflect

• Function symmetry::symm_rotate

• Function symmetry::symm_srotate