source: src/MoleculeLeafClass.hpp@ 99b0dc

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Last change on this file since 99b0dc was d3abb1, checked in by Frederik Heber <heber@…>, 13 years ago

Extracted MoleculeLeafClass into own module.

  • removed some unnecessary includes in moleculelist.cpp.
  • Property mode set to 100644
File size: 1.3 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
17class atom;
18class Graph;
19class molecule;
20
21
22/** A leaf for a tree of \a molecule class
23 * Wraps molecules in a tree structure
24 */
25class MoleculeLeafClass
26{
27public:
28 molecule *Leaf; //!< molecule of this leaf
29 //MoleculeLeafClass *UpLeaf; //!< Leaf one level up
30 //MoleculeLeafClass *DownLeaf; //!< First leaf one level down
31 MoleculeLeafClass *previous; //!< Previous leaf on this level
32 MoleculeLeafClass *next; //!< Next leaf on this level
33
34 //MoleculeLeafClass(MoleculeLeafClass *Up, MoleculeLeafClass *Previous);
35 MoleculeLeafClass(MoleculeLeafClass *PreviousLeaf);
36 ~MoleculeLeafClass();
37
38 bool AddLeaf(molecule *ptr, MoleculeLeafClass *Previous);
39 bool FillRootStackForSubgraphs(KeyStack *&RootStack, bool *AtomMask, int &FragmentCounter);
40 bool AssignKeySetsToFragment(molecule *reference, Graph *KeySetList, atom ***&ListOfLocalAtoms, Graph **&FragmentList, int &FragmentCounter, bool FreeList = false);
41 void TranslateIndicesToGlobalIDs(Graph **FragmentList, int &FragmentCounter, int &TotalNumberOfKeySets, Graph &TotalGraph);
42 int Count() const;
43};
44
45
46#endif /* MOLECULELEAFCLASS_HPP_ */
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