ExplicitBoundsGraph.h

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#ifndef INCLUDE_MOLASSEMBLER_DG_EXPLICIT_BOUNDS_GRAPH_H
#define INCLUDE_MOLASSEMBLER_DG_EXPLICIT_BOUNDS_GRAPH_H
 
// #define MOLASSEMBLER_EXPLICIT_GRAPH_USE_SPECIALIZED_GOR1_ALGORITHM
 
#include "boost/graph/adjacency_list.hpp"
#include "Eigen/Core"
#include "Utils/Geometry/ElementInfo.h"
 
#include "Molassembler/DistanceGeometry/ValueBounds.h"
#include "Molassembler/Conformers.h"
 
namespace Scine {
namespace Molassembler {
 
namespace Random {
class Engine;
} // namespace Random
 
// Forward-declare PrivateGraph
class PrivateGraph;
 
namespace DistanceGeometry {
 
// Forward-declarations
class DistanceBoundsMatrix;
 
 
class ExplicitBoundsGraph {
public:
  using EdgeWeightProperty = boost::property<boost::edge_weight_t, double>;
  using GraphType = boost::adjacency_list<
    boost::vecS,
    boost::vecS,
    boost::directedS,
    boost::no_property,
    EdgeWeightProperty
  >;
  using VertexDescriptor = GraphType::vertex_descriptor;
  using EdgeDescriptor = GraphType::edge_descriptor;
 
  using BoundsMatrix = Eigen::MatrixXd;
 
 
  ExplicitBoundsGraph(
    const PrivateGraph& inner,
    const DistanceBoundsMatrix& bounds
  );
 
  ExplicitBoundsGraph(
    const PrivateGraph& inner,
    const BoundsMatrix& bounds
  );
 
 
  static void explainContradictionPaths(
    VertexDescriptor a,
    VertexDescriptor b,
    const std::vector<VertexDescriptor>& predecessors,
    const std::vector<double>& distances
  );
 
  [[gnu::const]] static inline bool isLeft(const VertexDescriptor i) noexcept {
    return i % 2 == 0;
  }
 
  [[gnu::const]] static inline bool sameSide(const VertexDescriptor i, const VertexDescriptor j) noexcept {
    return i % 2 == j % 2;
  }
 
  [[gnu::const]] static inline VertexDescriptor left(const VertexDescriptor a) noexcept {
    return 2 * a;
  }
 
  [[gnu::const]] static inline VertexDescriptor right(const VertexDescriptor a) noexcept {
    return 2 * a + 1;
  }
 
 
  void addBound(
    VertexDescriptor a,
    VertexDescriptor b,
    const ValueBounds& bound
  );
 
  double lowerBound(VertexDescriptor a, VertexDescriptor b) const;
 
  double upperBound(VertexDescriptor a, VertexDescriptor b) const;
 
  Result<Eigen::MatrixXd> makeDistanceMatrix(Random::Engine& engine) noexcept;
 
  Result<Eigen::MatrixXd> makeDistanceMatrix(Random::Engine& engine, Partiality partiality) noexcept;
 
 
  double maximalImplicitLowerBound(VertexDescriptor i) const;
 
  const GraphType& graph() const;
 
  Result<Eigen::MatrixXd> makeDistanceBounds() const noexcept;
 
private:
  GraphType graph_;
  const PrivateGraph& inner_;
  std::array<Utils::ElementType, 2> heaviestAtoms_;
 
  void updateOrAddEdge_(
    VertexDescriptor i,
    VertexDescriptor j,
    double edgeWeight
  );
 
  void updateGraphWithFixedDistance_(
    VertexDescriptor a,
    VertexDescriptor b,
    double fixedDistance
  );
};
 
} // namespace DistanceGeometry
} // namespace Molassembler
} // namespace Scine
 
#endif