source/utilities_basic/molecule.h File Reference

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"

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...

Detailed Description

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

Author:
: Elias Rudberg responsible

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