StereopermutatorListImpl.h

Go to the documentation of this file.

#ifndef INCLUDE_MOLASSEMBLER_STEREOPERMUTATOR_LIST_IMPL_H
#define INCLUDE_MOLASSEMBLER_STEREOPERMUTATOR_LIST_IMPL_H

#include "Molassembler/StereopermutatorList.h"
#include "Molassembler/BondStereopermutator.h"

#include <unordered_map>

namespace Scine {
namespace Molassembler {

struct StereopermutatorList::Impl {
  using AtomMapType = std::unordered_map<AtomIndex, AtomStereopermutator>;
  using BondMapType = std::unordered_map<BondIndex, BondStereopermutator, boost::hash<BondIndex>>;


  AtomStereopermutator& at(AtomIndex index);

  BondStereopermutator& at(const BondIndex& index);

  AtomStereopermutator& add(AtomStereopermutator stereopermutator);

  BondStereopermutator& add(BondStereopermutator stereopermutator);

  void applyPermutation(const std::vector<AtomIndex>& permutation);

  void clear();

  void clearBonds();

  boost::optional<AtomStereopermutator&> option(AtomIndex index);

  boost::optional<BondStereopermutator&> option(const BondIndex& edge);

  void propagateVertexRemoval(AtomIndex removedIndex);

  void remove(AtomIndex index);

  void remove(const BondIndex& edge);

  void try_remove(AtomIndex index);

  void try_remove(const BondIndex& edge);


  const AtomStereopermutator& at(AtomIndex index) const;

  const BondStereopermutator& at(const BondIndex& index) const;

  bool compare(
    const Impl& other,
    AtomEnvironmentComponents componentBitmask
  ) const;

  bool empty() const;

  bool hasZeroAssignmentStereopermutators() const;

  bool hasUnassignedStereopermutators() const;

  boost::optional<const AtomStereopermutator&> option(AtomIndex index) const;

  boost::optional<const BondStereopermutator&> option(const BondIndex& edge) const;

  unsigned A() const;

  unsigned B() const;

  unsigned size() const;


  bool operator == (const Impl& other) const;

  AtomMapType atomStereopermutators;

  BondMapType bondStereopermutators;
};

} // namespace Molassembler
} // namespace Scine
#endif