AtomInfo.h

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#ifndef INCLUDE_MOLASSEMBLER_ATOM_INFO_H
#define INCLUDE_MOLASSEMBLER_ATOM_INFO_H

#include "boost/optional/optional_fwd.hpp"
#include "Utils/Geometry/ElementTypes.h"

#include <array>
#include <map>
#include <vector>

namespace Scine {

namespace Molassembler {

namespace AtomInfo {

class ElementInfo {
public:
/* Special member functions */
  ElementInfo(
    double passVdwRadius,
    unsigned sValenceElectrons = 0,
    unsigned pValenceElectrons = 0,
    unsigned dValenceElectrons = 0,
    unsigned fValenceElectrons = 0
  );

/* Static functions */
  static unsigned maxOccupancy(char shell);

  unsigned valenceElectrons(char shell) const;
  unsigned valenceElectrons(const std::vector<char>& shells) const;

  bool shellFullOrEmpty(char shell) const;
  bool shellsFullOrEmpty(const std::vector<char>& shells) const;

  unsigned valenceElectrons() const;

  double vdwRadius() const;

private:
  std::array<unsigned, 4> valenceElectrons_;
  double vdwRadius_;
};

extern const std::array<double, 110> bondRadii;

double bondRadius(Utils::ElementType elementType);

extern std::array<ElementInfo, 110> elementData;

bool isMainGroupElement(Utils::ElementType elementType);

boost::optional<unsigned> mainGroupVE(Utils::ElementType elementType);

unsigned dElectronCount(Utils::ElementType elementType);

double vdwRadius(Utils::ElementType elementType);

} // namespace AtomInfo

} // namespace Molassembler

} // namespace Scine

#endif