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

namespace outcome = OUTCOME_V2_NAMESPACE;

// 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;

  outcome::result<Eigen::MatrixXd> makeDistanceMatrix(Random::Engine& engine) noexcept;

  outcome::result<Eigen::MatrixXd> makeDistanceMatrix(Random::Engine& engine, Partiality partiality) noexcept;


  double maximalImplicitLowerBound(VertexDescriptor i) const;

  const GraphType& graph() const;

  outcome::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