InertialMoments.h

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#include <Eigen/Core>
#include "Molassembler/Export.h"

namespace Scine {
namespace Molassembler {
namespace Shapes {

using InertialPositionsType = Eigen::Matrix<double, 3, Eigen::Dynamic>;

struct MASM_EXPORT InertialMoments {
  Eigen::Vector3d moments;
  Eigen::Matrix3d axes;

  EIGEN_MAKE_ALIGNED_OPERATOR_NEW
};

MASM_EXPORT InertialMoments principalInertialMoments(const InertialPositionsType& positions);

enum class MASM_EXPORT Top {
  Line,
  Asymmetric,
  Prolate,
  Oblate,
  Spherical
};

MASM_EXPORT Top standardizeTop(Eigen::Ref<InertialPositionsType> normalizedPositions);

MASM_EXPORT unsigned reorientAsymmetricTop(Eigen::Ref<InertialPositionsType> normalizedPositions);

} // namespace Shapes
} // namespace Molassembler
} // namespace Scine