ShapeInference.h

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#ifndef INCLUDE_MOLASSEMBLER_LOCAL_GEOMETRY_MODEL_H
#define INCLUDE_MOLASSEMBLER_LOCAL_GEOMETRY_MODEL_H

#include "boost/optional/optional_fwd.hpp"

#include "Utils/Geometry/ElementTypes.h"
#include "Molassembler/Shapes/Shapes.h"

#include "Molassembler/RankingInformation.h"

#include <map>

namespace Scine {
namespace Molassembler {

// Forward-declarations
class Graph;

namespace ShapeInference {

struct BindingSite {
  unsigned L, X;

  std::vector<Utils::ElementType> elements;
  /* Only one bond type is needed - If the ligand consists of a single atom,
   * then we only need to store one bond. If the ligand consists of multiple
   * atoms, then the BondType is Eta.
   */
  BondType bondType;

  BindingSite() = default;
  BindingSite(
    const unsigned passL,
    const unsigned passX,
    std::vector<Utils::ElementType> passElements,
    const BondType passBondType
  ) : L(passL), X(passX), elements(std::move(passElements)), bondType(passBondType) {}
};

double bondWeight(BondType bond);

int formalCharge(
  const Graph& graph,
  AtomIndex index
);

/* Models */
boost::optional<Shapes::Shape> vsepr(
  Utils::ElementType centerAtomType,
  const std::vector<BindingSite>& sites,
  int formalCharge
);

Shapes::Shape firstOfSize(unsigned size);

std::vector<BindingSite> reduceToSiteInformation(
  const Graph& molGraph,
  AtomIndex index,
  const RankingInformation& ranking
);

boost::optional<Shapes::Shape> inferShape(
  const Graph& graph,
  AtomIndex index,
  const RankingInformation& ranking
);

} // namespace ShapeInference
} // namespace Molassembler
} // namespace Scine

#endif