molecule.h File Reference

#include <cmath>
#include <vector>
#include <cassert>
#include "realtype.h"

Go to the source code of this file.

Classes
struct	Atom
	Simple atom representation by its charge and cartesian coordinates. More...
struct	Vector3D
	A representation of Vector or point in cartesian space. More...
class	Molecule
	Representation of a molecule as a set of nuclei and total charge. More...