ergo
molecule.h File Reference
#include <cmath>
#include <vector>
#include <cassert>
#include "realtype.h"

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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...