Node.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 <cstdint>
#include <vector>
 
#include "Descriptor.h"
#include "Mancude.h"
#include "Edge.h"
 
namespace RDKit {
 
class Atom;
 
namespace CIPLabeler {
 
class Digraph;
 
class Node {
 public:
  /**
   * Flag indicates whether the node has been expanded.
   */
  static constexpr uint8_t EXPANDED = 0x1;
 
  /**
   * Flag indicates whether the node was duplicated
   * at a ring closure.
   */
  static constexpr uint8_t RING_DUPLICATE = 0x2;
 
  /**
   * Flag indicates whether the node was duplicated
   * at a bond with order &gt; 1.
   */
  static constexpr uint8_t BOND_DUPLICATE = 0x4;
 
  /**
   * Mask to check if a node is duplicated.
   */
 
  static constexpr uint8_t DUPLICATE = RING_DUPLICATE | BOND_DUPLICATE;
 
  /**
   * Node was created for an implicit hydrogen,
   * the 'atom' value will be null.
   */
  static constexpr uint8_t IMPL_HYDROGEN = 0x8;
 
  /**
   * Mask to check if a node is duplicated or created for an implicit H (not a
   * primary node).
   */
  static constexpr uint8_t DUPLICATE_OR_H =
      RING_DUPLICATE | BOND_DUPLICATE | IMPL_HYDROGEN;
 
  Node() = delete;
  Node(const Node &) = delete;
  Node &operator=(const Node &) = delete;
 
  Node(Digraph *g, std::vector<std::uint32_t> &&visit, Atom *atom,
       boost::rational<int> &&frac, int dist, uint8_t flags);
 
  Digraph *getDigraph() const;
 
  Atom *getAtom() const;
 
  unsigned int getAtomIdx() const;
 
  int getDistance() const;
 
  boost::rational<int> getAtomicNumFraction() const;
 
  int getAtomicNum() const;
 
  unsigned getMassNum() const;
 
  double getAtomicMass() const;
 
  Descriptor getAux() const;
 
  bool isSet(uint8_t mask) const;
 
  bool isDuplicate() const;
 
  bool isDuplicateOrH() const;
 
  bool isTerminal() const;
 
  bool isExpanded() const;
 
  bool isVisited(int idx) const;
 
  Node *newChild(int idx, Atom *atom) const;
 
  Node *newBondDuplicateChild(int idx, Atom *atom) const;
 
  Node *newRingDuplicateChild(int idx, Atom *atom) const;
 
  Node *newImplicitHydrogenChild() const;
 
  void add(Edge *e);
 
  void setAux(Descriptor desc);
 
  const std::vector<Edge *> &getEdges() const;
 
  std::vector<Edge *> getEdges(Atom *end) const;
 
  std::vector<Edge *> getNonTerminalOutEdges() const;
 
 private:
  Digraph *dp_g;
  Atom *dp_atom;
  int d_dist;
  boost::rational<int> d_atomic_num;
  double d_atomic_mass;
  Descriptor d_aux = Descriptor::NONE;
  uint8_t d_flags = 0x0;
 
  std::vector<Edge *> d_edges;
 
  std::vector<std::uint32_t> d_visit;
 
  Node *newTerminalChild(int idx, Atom *atom, uint8_t flags) const;
};
 
}  // namespace CIPLabeler
}  // namespace RDKit