EnergiesAndGradientsAlongSpline.h

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#ifndef READUCT_ELEMENTARYSTEPOPTIMIZATION_ENERGIESANDGRADIENTSALONGSPLINE_H
#define READUCT_ELEMENTARYSTEPOPTIMIZATION_ENERGIESANDGRADIENTSALONGSPLINE_H

#include "PointSequence.h"
#include <Utils/Typenames.h>
#include <vector>

// TODO: Improve documentation

namespace Scine {
namespace Readuct {

namespace ElementaryStepOptimization {

struct EnergiesAndGradientsAlongSpline {
  PointSequence uValues{};
  std::vector<double> energies{};
  std::vector<Utils::GradientCollection> gradients{};
};

} // namespace ElementaryStepOptimization

} // namespace Readuct
} // namespace Scine
#endif // ELEMENTARYSTEPOPTIMIZATION_ENERGIESANDGRADIENTSALONGSPLINE_H