PAHGeometry.h

#ifndef _PAHGEOMETRY_H_
#define _PAHGEOMETRY_H_
 
#include "Atom.h"
 
#include <algorithm>
#include <array>
#include <functional>
#include <numeric>
#include <vector>
 
#include <cmath>
 
class PAHGeometry {
 
public:
  typedef std::vector<Atom>::iterator iterator;
 
  PAHGeometry();
 
  PAHGeometry(const std::vector<Atom> &atoms);
 
  Atom operator[](std::size_t idx);
 
  iterator begin() noexcept { return (_atoms.begin()); }
 
  iterator end() noexcept { return (_atoms.end()); }
 
  void diagonalize();
 
  const double &getMass() const;
 
  std::vector<std::array<double, 3>> const &getDimensions() const;
 
  std::vector<std::vector<int>> &getBonds();
 
private:
  std::vector<Atom> _atoms;
 
  double _mass;
 
  std::vector<std::array<double, 3>> _dimensions;
 
  std::vector<std::vector<int>> _bonds;
};
 
inline Atom PAHGeometry::operator[](std::size_t idx) { return (_atoms[idx]); }
 
inline const double &PAHGeometry::getMass() const { return (_mass); }
 
inline std::vector<std::array<double, 3>> const &
PAHGeometry::getDimensions() const {
  return (_dimensions);
}
 
#endif /* _PAHGEOMETRY_H_ */