source: src/MoleculeLeafClass.hpp@ 8453b3

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Last change on this file since 8453b3 was 07a47e, checked in by Frederik Heber <heber@…>, 13 years ago

Replaced enable/disable-hydrogen by internal switch.
  • Property mode set to 100644
File size: 1.4 KB
Line 
1/*
2 * MoleculeLeafClass.hpp
3 *
4 * Created on: Oct 20, 2011
5 * Author: heber
6 */
7
8#ifndef MOLECULELEAFCLASS_HPP_
9#define MOLECULELEAFCLASS_HPP_
10
11#ifdef HAVE_CONFIG_H
12#include <config.h>
13#endif
14
15#include "Fragmentation/fragmentation_helpers.hpp"
16#include "Fragmentation/HydrogenSaturation_enum.hpp"
17
18class atom;
19class Graph;
20class molecule;
21
22
23/** A leaf for a tree of \a molecule class
24 * Wraps molecules in a tree structure
25 */
26class MoleculeLeafClass
27{
28public:
29 molecule *Leaf; //!< molecule of this leaf
30 //MoleculeLeafClass *UpLeaf; //!< Leaf one level up
31 //MoleculeLeafClass *DownLeaf; //!< First leaf one level down
32 MoleculeLeafClass *previous; //!< Previous leaf on this level
33 MoleculeLeafClass *next; //!< Next leaf on this level
34
35 //MoleculeLeafClass(MoleculeLeafClass *Up, MoleculeLeafClass *Previous);
36 MoleculeLeafClass(MoleculeLeafClass *PreviousLeaf);
37 ~MoleculeLeafClass();
38
39 bool AddLeaf(molecule *ptr, MoleculeLeafClass *Previous);
40 bool FillRootStackForSubgraphs(KeyStack *&RootStack, bool *AtomMask, int &FragmentCounter, const enum HydrogenSaturation saturation);
41 bool AssignKeySetsToFragment(molecule *reference, Graph *KeySetList, atom ***&ListOfLocalAtoms, Graph **&FragmentList, int &FragmentCounter, bool FreeList = false);
42 void TranslateIndicesToGlobalIDs(Graph **FragmentList, int &FragmentCounter, int &TotalNumberOfKeySets, Graph &TotalGraph);
43 int Count() const;
44};
45
46
47#endif /* MOLECULELEAFCLASS_HPP_ */
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