Chemical Data Processing Library C++ API - Version 1.1.1
CyclicSubstructure.hpp
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1 /*
2  * CyclicSubstructure.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_CYCLICSUBSTRUCTURE_HPP
30 #define CDPL_CHEM_CYCLICSUBSTRUCTURE_HPP
31 
32 #include <vector>
33 #include <memory>
34 
35 #include "CDPL/Chem/APIPrefix.hpp"
36 #include "CDPL/Chem/Fragment.hpp"
37 #include "CDPL/Util/BitSet.hpp"
38 
39 
40 namespace CDPL
41 {
42 
43  namespace Chem
44  {
45 
50  {
51 
52  public:
56  typedef std::shared_ptr<CyclicSubstructure> SharedPointer;
57 
62 
69 
75  void perceive(const MolecularGraph& molgraph);
76 
77  private:
79 
80  CyclicSubstructure& operator=(const CyclicSubstructure&);
81 
82  typedef std::vector<const Atom*> AtomStack;
83  typedef std::vector<const Bond*> BondStack;
84 
85  void init(const MolecularGraph&);
86 
87  void findRingAtomsAndBonds();
88  void findRingAtomsAndBonds(const Atom* atom);
89 
90  Util::BitSet visAtomMask;
91  Util::BitSet pathAtomMask;
92  AtomStack atomStack;
93  BondStack bondStack;
94  const MolecularGraph* molGraph;
95  };
96  } // namespace Chem
97 } // namespace CDPL
98 
99 #endif // CDPL_CHEM_CYCLICSUBSTRUCTURE_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::Atom
Atom.
Definition: Atom.hpp:52
CDPL::Chem::Fragment
Fragment.
Definition: Fragment.hpp:52
CDPL::Chem::CyclicSubstructure::perceive
void perceive(const MolecularGraph &molgraph)
Replaces the currently stored atoms and bonds by the set of ring atoms and bonds of the molecular gra...
CDPL::Chem::CyclicSubstructure
Implements the perception of ring atoms and bonds in a molecular graph.
Definition: CyclicSubstructure.hpp:50
CDPL::Chem::MolecularGraph
MolecularGraph.
Definition: MolecularGraph.hpp:52
BitSet.hpp
Definition of the type CDPL::Util::BitSet.
Fragment.hpp
Definition of the class CDPL::Chem::Fragment.
CDPL::Chem::CyclicSubstructure::SharedPointer
std::shared_ptr< CyclicSubstructure > SharedPointer
A reference-counted smart pointer [SHPTR] for dynamically allocated CyclicSubstructure instances.
Definition: CyclicSubstructure.hpp:56
CDPL
The namespace of the Chemical Data Processing Library.
CDPL::Chem::CyclicSubstructure::CyclicSubstructure
CyclicSubstructure(const MolecularGraph &molgraph)
Construct a CyclicSubstructure instance that consists of the ring atoms and bonds of the molecular gr...
CDPL::Chem::CyclicSubstructure::CyclicSubstructure
CyclicSubstructure()
Constructs an empty CyclicSubstructure instance.
Definition: CyclicSubstructure.hpp:61