FeasiblePermutations.h

Go to the documentation of this file.

#ifndef INCLUDE_MOLASSEMBLER_STEREOPERMUTATIONS_FEASIBLE_PERMUTATIONS_H
#define INCLUDE_MOLASSEMBLER_STEREOPERMUTATIONS_FEASIBLE_PERMUTATIONS_H

#include "Molassembler/DistanceGeometry/ValueBounds.h"
#include "Molassembler/Options.h"
#include "Molassembler/Stereopermutators/ShapeVertexMaps.h"

#include "Molassembler/Stereopermutation/Stereopermutation.h"

namespace Scine {
namespace Molassembler {

class PrivateGraph;

namespace Stereopermutators {

// Forward-declarations
struct Abstract;

struct LocalSpatialModel {
  using ConeAngleType = std::vector<
    boost::optional<DistanceGeometry::ValueBounds>
  >;

  LocalSpatialModel(
    AtomIndex placement,
    const RankingInformation& ranking,
    const PrivateGraph& graph
  );

  std::vector<DistanceGeometry::ValueBounds> siteDistances;

  ConeAngleType coneAngles;
};

struct Feasible {
  using ConeAngleType = std::vector<
    boost::optional<DistanceGeometry::ValueBounds>
  >;


  static bool linkPossiblyFeasible(
    const RankingInformation::Link& link,
    AtomIndex placement,
    const ConeAngleType& cones,
    const RankingInformation& ranking,
    Shapes::Shape shape,
    const SiteToShapeVertexMap& shapeVertexMap,
    const Graph& graph
  );

  static bool possiblyFeasible(
    const Stereopermutations::Stereopermutation& stereopermutation,
    AtomIndex placement,
    const RankingInformation::RankedSitesType& canonicalSites,
    const ConeAngleType& coneAngles,
    const RankingInformation& ranking,
    Shapes::Shape shape,
    const Graph& graph,
    std::vector<std::vector<SiteIndex>> siteGroups = {}
  );

  struct Functor {
    explicit Functor(const Graph& g) : graph(g) {}

    std::vector<unsigned> operator() (
      const Abstract& abstract,
      Shapes::Shape shape,
      AtomIndex placement,
      const RankingInformation& ranking,
      std::vector<std::vector<SiteIndex>> siteGroups = {}
    ) const;

    const Graph& graph;
  };

  struct Unchecked {
    std::vector<unsigned> operator() (
      const Abstract& abstract,
      Shapes::Shape shape,
      AtomIndex placement,
      const RankingInformation& ranking,
      std::vector<std::vector<SiteIndex>> siteGroups
    ) const;
  };

  static boost::optional<unsigned> findRotationallySuperposableAssignment(
    const Stereopermutations::Stereopermutation& permutation,
    Shapes::Shape shape,
    const Abstract& abstract,
    const std::vector<unsigned>& feasibles
  );
};

} // namespace Stereopermutators
} // namespace Molassembler
} // namespace Scine

#endif