Chemical Data Processing Library C++ API - Version 1.1.1
AromaticSSSRSubset.hpp
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1 /*
2  * AromaticSSSRSubset.hpp
3  *
4  * This file is part of the Chemical Data Processing Toolkit
5  *
6  * Copyright (C) 2003 Thomas Seidel <thomas.seidel@univie.ac.at>
7  *
8  * This library is free software; you can redistribute it and/or
9  * modify it under the terms of the GNU Lesser General Public
10  * License as published by the Free Software Foundation; either
11  * version 2 of the License, or (at your option) any later version.
12  *
13  * This library is distributed in the hope that it will be useful,
14  * but WITHOUT ANY WARRANTY; without even the implied warranty of
15  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
16  * Lesser General Public License for more details.
17  *
18  * You should have received a copy of the GNU Lesser General Public License
19  * along with this library; see the file COPYING. If not, write to
20  * the Free Software Foundation, Inc., 59 Temple Place - Suite 330,
21  * Boston, MA 02111-1307, USA.
22  */
23 
29 #ifndef CDPL_CHEM_AROMATICSSSRSUBSET_HPP
30 #define CDPL_CHEM_AROMATICSSSRSUBSET_HPP
31 
32 #include <memory>
33 
34 #include "CDPL/Chem/APIPrefix.hpp"
36 #include "CDPL/Util/BitSet.hpp"
37 
38 
39 namespace CDPL
40 {
41 
42  namespace Chem
43  {
44 
45  class MolecularGraph;
46 
51  {
52 
53  public:
57  typedef std::shared_ptr<AromaticSSSRSubset> SharedPointer;
58 
63 
70 
75  void extract(const MolecularGraph& molgraph);
76 
77  private:
79 
80  AromaticSSSRSubset& operator=(const AromaticSSSRSubset&);
81 
82  void init(const MolecularGraph&);
83  void findAromaticRings();
84 
85  const char* getClassName() const
86  {
87  return "AromaticSSSRSubset";
88  }
89 
90  Util::BitSet aromBondMask;
91  const MolecularGraph* molGraph;
92  };
93  } // namespace Chem
94 } // namespace CDPL
95 
96 #endif // CDPL_CHEM_AROMATICSSSRSUBSET_HPP
APIPrefix.hpp
Definition of the preprocessor macro CDPL_CHEM_API.
CDPL_CHEM_API
#define CDPL_CHEM_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
CDPL::Util::BitSet
boost::dynamic_bitset BitSet
A dynamic bitset class.
Definition: BitSet.hpp:46
CDPL::Chem::MolecularGraph
MolecularGraph.
Definition: MolecularGraph.hpp:52
BitSet.hpp
Definition of the type CDPL::Util::BitSet.
CDPL::Chem::AromaticSSSRSubset::AromaticSSSRSubset
AromaticSSSRSubset()
Constructs an empty AromaticSSSRSubset instance.
Definition: AromaticSSSRSubset.hpp:62
CDPL::Chem::FragmentList
A data type for the storage of Chem::Fragment objects.
Definition: FragmentList.hpp:49
CDPL::Chem::AromaticSSSRSubset::AromaticSSSRSubset
AromaticSSSRSubset(const MolecularGraph &molgraph)
Construct a AromaticSSSRSubset instance that contains all aromatic rings of the SSSR of the molecular...
CDPL
The namespace of the Chemical Data Processing Library.
CDPL::Chem::AromaticSSSRSubset::extract
void extract(const MolecularGraph &molgraph)
Replaces the current set of rings by the aromatic rings in the SSSR of the molecular graph molgraph.
FragmentList.hpp
Definition of the class CDPL::Chem::FragmentList.
CDPL::Chem::AromaticSSSRSubset::SharedPointer
std::shared_ptr< AromaticSSSRSubset > SharedPointer
A reference-counted smart pointer [SHPTR] for dynamically allocated AromaticSSSRSubset instances.
Definition: AromaticSSSRSubset.hpp:57
CDPL::Chem::AromaticSSSRSubset
Implements the extraction of the aromatic rings in the SSSR of a molecular graph.
Definition: AromaticSSSRSubset.hpp:51