SequenceRule.h

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//
//
//  Copyright (C) 2020 Schrödinger, LLC
//
//   @@ All Rights Reserved @@
//  This file is part of the RDKit.
//  The contents are covered by the terms of the BSD license
//  which is included in the file license.txt, found at the root
//  of the RDKit source tree.
//
#pragma once
 
#include <stdexcept>
#include <memory>
#include <vector>
#include "../CIPLabeler.h"
 
#include "../Descriptor.h"
#include "../Edge.h"
#include "../Node.h"
#include "../Sort.h"
#include "Pairlist.h"
 
namespace RDKit {
namespace CIPLabeler {
 
class CIPMol;
 
namespace {
template <typename T>
inline int three_way_comparison(const T &x, const T &y) {
  return x < y ? -1 : (x == y ? 0 : 1);
}
}  // namespace
 
class SequenceRule {
 public:
  SequenceRule();
 
  virtual ~SequenceRule();
 
  Descriptor getBondLabel(const Edge *edge) const;
 
  int getComparision(const Edge *a, const Edge *b) const;
 
  virtual int getComparision(const Edge *a, const Edge *b, bool deep) const;
 
  virtual const Sort *getSorter() const;
 
  int recursiveCompare(const Edge *a, const Edge *b) const;
 
  void setSorter(const Sort *sorter);
 
  Priority sort(const Node *node, std::vector<Edge *> &edges, bool deep) const;
 
  Priority sort(const Node *node, std::vector<Edge *> &edges) const;
 
  virtual int compare(const Edge *a, const Edge *b) const = 0;
 
 protected:
  std::unique_ptr<const Sort> dp_sorter = nullptr;
 
 private:
  bool areUpEdges(Node *aNode, Node *bNode, Edge *aEdge, Edge *bEdge) const;
};
 
}  // namespace CIPLabeler
}  // namespace RDKit