18#ifndef SYMFNCCOMPANGN_H
19#define SYMFNCCOMPANGN_H
83 virtual void calculate(
Atom& atom,
bool const derivatives)
const;
SymFncBaseCompAng(std::size_t type, ElementMap const &)
Constructor, initializes type.
virtual void calculate(Atom &atom, bool const derivatives) const
Calculate symmetry function for one atom.
virtual bool operator<(SymFnc const &rhs) const
Overload < operator.
SymFncCompAngn(ElementMap const &elementMap)
Constructor, sets type = 21.
virtual bool operator==(SymFnc const &rhs) const
Overload == operator.
Symmetry function base class.
ElementMap elementMap
Copy of element map.
Storage for a single atom.