17#ifndef SYMFNCEXPANGN_H
18#define SYMFNCEXPANGN_H
72 virtual void calculate(
Atom& atom,
bool const derivatives)
const;
Intermediate class for angular SFs based on cutoffs and exponentials.
Angular symmetry function (type 3)
SymFncExpAngn(ElementMap const &elementMap)
Constructor, sets type = 3.
virtual bool operator==(SymFnc const &rhs) const
Overload == operator.
virtual void calculate(Atom &atom, bool const derivatives) const
Calculate symmetry function for one atom.
virtual bool operator<(SymFnc const &rhs) const
Overload < operator.
Symmetry function base class.
ElementMap elementMap
Copy of element map.
Storage for a single atom.