Class SymmetryDetector

Class Documentation

class SymmetryDetector

Class for symmetry detection and point group analysis.

Public Functions

void detectPG(int ishow = 0)

Detects the point group of the molecule.

Analyzes the atomic coordinates and types stored in the class members to determine the molecular point group using systematic symmetry element detection.

Parameters:

ishow – Output verbosity level (0: silent, 1: show results)

void PGname2rotsym()

Converts point group name to rotational symmetry number.

Based on the detected point group name (PGname), determines the rotational symmetry number (rotsym) used in spectroscopic calculations.

Public Members

int ncenter = 0

Number of atoms

std::vector<Atom> a

Array of atoms

std::vector<int> a_index

Atomic indices

std::string PGnameinit = "?"

Initial point group label

std::string PGname = "?"

Detected point group label

int rotsym = 1

Rotational symmetry number