Struct Atom¶

Defined in File chemsys.h

Struct Documentation¶

struct Atom¶

Structure representing an atom in a molecular system.

This structure encapsulates the essential properties of an atom including its position in 3D space, atomic number, and mass. It serves as the fundamental building block for molecular representations in OpenThermo.

Public Members

int index¶: Atomic number (index in periodic table)

double x¶

double y¶

double z¶: Cartesian coordinates in Angstrom units

double mass¶: Relative atomic mass in atomic mass units (amu)