Class representing a molecule as a set of atoms with assiciated coordinates and charges of the atomic nuclei. More...

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

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...

Detailed Description

Class representing a molecule as a set of atoms with assiciated coordinates and charges of the atomic nuclei.

Classes