Manipulation.h

Go to the documentation of this file.

#ifndef INCLUDE_MOLASSEMBLER_STEREOPERMUTATION_MANIPULATION_H
#define INCLUDE_MOLASSEMBLER_STEREOPERMUTATION_MANIPULATION_H

#include "Molassembler/Stereopermutation/Stereopermutation.h"
#include <unordered_set>

namespace Scine {
namespace Molassembler {
namespace Stereopermutations {

using UnorderedStereopermutations = std::unordered_set<Stereopermutation, boost::hash<Stereopermutation>>;

MASM_EXPORT std::vector<Stereopermutation> generateAllRotations(
  Stereopermutation s,
  Shapes::Shape shape
);

MASM_EXPORT bool rotationallySuperimposable(
  Stereopermutation a,
  const Stereopermutation& b,
  Shapes::Shape shape
);

MASM_EXPORT boost::optional<bool> enantiomer(
  const Stereopermutation& a,
  const Stereopermutation& b,
  Shapes::Shape shape
);

MASM_EXPORT bool hasTransArrangedLinks(
  const Stereopermutation& s,
  Shapes::Shape shape
);

struct MASM_EXPORT Uniques {
  std::vector<Stereopermutation> list;
  std::vector<unsigned> weights;
};

MASM_EXPORT Uniques uniques(
  const Stereopermutation& base,
  Shapes::Shape shape,
  bool removeTransSpanningGroups = false
);

} // namespace Stereopermutations
} // namespace Molassembler
} // namespace Scine

#endif