electron_graph.hpp

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//
//  electron_graph.hpp
//  indigox
//
//  Created by Welsh, Ivan on 12/09/17.
//  Copyright © 2017 Allison Group. All rights reserved.
//

#ifndef ELECTRON_GRAPH_HPP
#define ELECTRON_GRAPH_HPP

#include "../utils/graph.hpp"
#include "molecular_graph.hpp"

#include <cstdint>
#include <iostream>

namespace indigox {

  enum class SortOrder;

  struct ElnVertProp {
    MolVertPair id;
    float electronegativity;
    uint8_t valence;
    uint8_t atomic_number;
    uint8_t electron_count;
    uint8_t pre_placed;
    uint8_t target_octet;
    uint8_t target_hyper_octet;
    int8_t formal_charge;
    SortOrder sort_score;
  };

  typedef utils::Graph<ElnVertProp> _ElnGraph;
  typedef _ElnGraph::VertType ElnVertex;
  typedef _ElnGraph::VertIter ElnVertexIter;
  typedef _ElnGraph::EdgeType ElnEdge;
  typedef _ElnGraph::EdgeIter ElnEdgeIter;
  typedef _ElnGraph::NbrsIter ElnNeighboursIter;

  typedef _ElnGraph::VertIterPair ElnVertIterPair;
  typedef _ElnGraph::EdgeIterPair ElnEdgeIterPair;
  typedef _ElnGraph::NbrsIterPair ElnNbrsIterPair;

  class _ElectronGraph : public _ElnGraph {

  public:
    _ElectronGraph(); // = default;
    _ElectronGraph(const _MolecularGraph &G);

    ElnVertex GetVertex(MolVertPair id) const;
  };
  typedef std::shared_ptr<_ElectronGraph> ElectronGraph;
} // namespace indigox

#endif /* ELECTRON_GRAPH_HPP */