source: src/Fragmentation/Exporters/ExportGraph.hpp@ fba720

Candidate_v1.6.1 ChemicalSpaceEvaluator TremoloParser_IncreasedPrecision
Last change on this file since fba720 was c24071, checked in by Frederik Heber <heber@…>, 9 years ago

ExportGraph::operator() now returns bool.

  • Property mode set to 100644
File size: 3.4 KB
RevLine 
[de0af2]1/*
2 * ExportGraph.hpp
3 *
4 * Created on: 08.03.2012
5 * Author: heber
6 */
7
8#ifndef EXPORTGRAPH_HPP_
9#define EXPORTGRAPH_HPP_
10
11// include config.h
12#ifdef HAVE_CONFIG_H
13#include <config.h>
14#endif
15
[df5b8c]16#include <vector>
17
[6cabaac]18#include <boost/shared_ptr.hpp>
19
[8652a30]20#include "Fragmentation/HydrogenSaturation_enum.hpp"
21#include "Fragmentation/Exporters/ExportGraph.hpp"
[6cabaac]22#include "Fragmentation/Exporters/HydrogenPool.hpp"
23#include "Fragmentation/Exporters/SaturatedFragment.hpp"
[8652a30]24
[de0af2]25#include "Fragmentation/Graph.hpp"
26
[8652a30]27class ListOfLocalAtoms_t;
28class molecule;
29
[de0af2]30/** ExportGraph is an interface definition of a class that takes a fragmented
31 * system contained in an instance of Graph and exports it to some place else.
[ca8bea]32 *
33 * Guidelines are as follows:
34 * - all derived classes should have their specific properties set by extra
35 * setters and not by passing them through the cstor
36 * - operator() is called without arguments.
[de0af2]37 */
38class ExportGraph
39{
40public:
[8652a30]41 ExportGraph(
42 const Graph &_graph,
43 const enum HydrogenTreatment _treatment,
[98a293b]44 const enum HydrogenSaturation _saturation,
45 const SaturatedFragment::GlobalSaturationPositions_t &_globalsaturationpositions);
[6cabaac]46 virtual ~ExportGraph();
47
48 typedef boost::shared_ptr<SaturatedFragment> SaturatedFragment_ptr;
49
[c24071]50 virtual bool operator()()=0;
[de0af2]51
[6cabaac]52 /** Returns a saturated fragment for immediate use only.
53 *
54 * An empty KeySet indicates the end of all possible fragments
55 * A shared_ptr containing NULL indicate an error
56 *
57 * \return RAII instance of a saturated fragment, NULL - failure, empty set - end
58 */
59 SaturatedFragment_ptr getNextFragment();
60
61 /** Sets the next fragment to the first graph again.
62 *
63 */
64 void reset();
[8652a30]65
66private:
67
[6cabaac]68 /** Helper function to create a fragment from a keyset and note down its in use.
69 *
70 * \param _set KeySet to create saturated fragment from
71 * \return RAII instance of a saturated fragment
72 */
73 SaturatedFragment_ptr leaseFragment(const KeySet &_set);
74
75 /** Helper function to create a fragment from a keyset and note down its in use.
76 *
77 * \param _ptr RAII instance of a saturated fragment to release again
78 */
79 void releaseFragment(SaturatedFragment_ptr &_ptr);
80
[06804b]81// void prepareMolecule();
82// molecule * StoreFragmentFromKeySet(KeySet &Leaflet, bool IsAngstroem);
83// int StoreFragmentFromKeySet_Init(molecule *Leaf, KeySet &Leaflet, ListOfLocalAtoms_t &SonList);
84// void CreateInducedSubgraphOfFragment(molecule *Leaf, ListOfLocalAtoms_t &SonList, bool IsAngstroem);
[de0af2]85
[ca8bea]86protected:
[6cabaac]87 //!> empty set to indicate last and one fragment
88 const KeySet EmptySet;
89
90protected:
91 //!> set of all KeySets that are leased as saturated fragments
92 SaturatedFragment::KeySetsInUse_t KeySetsInUse;
93
94 //!> pool containing hydrogens for saturation
95 HydrogenPool hydrogens;
96
97 //!> graph containing all keysets
[8652a30]98 const Graph &TotalGraph;
99 //!> internal list of created molecules
[df5b8c]100 std::vector<molecule *> BondFragments;
[8652a30]101 //!> whether to always add already present hydrogens or not
102 const enum HydrogenTreatment treatment;
103 //!> whether to saturate dangling bonds or not
104 const enum HydrogenSaturation saturation;
[6cabaac]105
[98a293b]106 //!> Global information over all atoms with saturation positions to be used per fragment
107 const SaturatedFragment::GlobalSaturationPositions_t &globalsaturationpositions;
108
[6cabaac]109private:
110 //!> iterator pointing at the CurrentKeySet to be exported
111 Graph::const_iterator CurrentKeySet;
[de0af2]112};
113
114#endif /* EXPORTGRAPH_HPP_ */
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