File symmetry.h

↰ Parent directory (thermo)

Header for molecular symmetry detection and analysis.

Definition (thermo/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

• stdexcept

• string

• thermo/chemsys.h (File chemsys.h)

• 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