DistanceGeometry.h

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#ifndef INCLUDE_MOLASSEMBLER_DISTANCE_GEOMETRY_H
#define INCLUDE_MOLASSEMBLER_DISTANCE_GEOMETRY_H

#include "Molassembler/DistanceGeometry/ValueBounds.h"
#include "Molassembler/Types.h"

#include <vector>
#include <array>

namespace Scine {
namespace Molassembler {

namespace DistanceGeometry {

struct ChiralConstraint {
  using AtomListType = std::vector<AtomIndex>;
  using SiteSequence = std::array<AtomListType, 4>;

  SiteSequence sites;
  double lower;
  double upper;
  double weight = 1.0;

  ChiralConstraint(SiteSequence passSites, double passLower, double passUpper);

  bool targetVolumeIsZero() const {
    return lower + upper < 1e-4;
  }
};

struct DihedralConstraint {
  using AtomListType = std::vector<AtomIndex>;
  using SiteSequence = std::array<AtomListType, 4>;

  SiteSequence sites;
  double lower;
  double upper;

  DihedralConstraint(SiteSequence passSites, double passLower, double passUpper);
};

} // namespace DistanceGeometry
} // namespace Molassembler
} // namespace Scine

#endif