BondDistance.h

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#ifndef INCLUDE_MOLASSEMBLER_BOND_DISTANCE_H
#define INCLUDE_MOLASSEMBLER_BOND_DISTANCE_H

#include "Molassembler/Modeling/AtomInfo.h"
#include "Molassembler/Types.h"

namespace Scine {
namespace Molassembler {
namespace Bond {

static constexpr std::array<double, 7> bondOrderMap {{
  1, 2, 3, 4, 5, 6, 0.5
}};

constexpr double bondOrderCorrectionLambda = 0.1332;

double calculateBondDistance(
  Utils::ElementType a,
  Utils::ElementType b,
  BondType bondType
);

double calculateBondOrder(
  Utils::ElementType a,
  Utils::ElementType b,
  double distance
);

} // namespace Bond
} // namespace Molassembler
} // namespace Scine

#endif