Chemical Data Processing Library C++ API - Version 1.1.1
KekuleStructureCalculator.hpp
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1 /*
2  * KekuleStructureCalculator.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_KEKULESTRUCTURECALCULATOR_HPP
30 #define CDPL_CHEM_KEKULESTRUCTURECALCULATOR_HPP
31 
32 #include <cstddef>
33 #include <vector>
34 
35 #include "CDPL/Chem/APIPrefix.hpp"
36 #include "CDPL/Util/Array.hpp"
37 #include "CDPL/Util/BitSet.hpp"
38 
39 
40 namespace CDPL
41 {
42 
43  namespace Chem
44  {
45 
46  class MolecularGraph;
47  class Atom;
48  class Bond;
49 
54  {
55 
56  public:
61 
71 
79  void calculate(const MolecularGraph& molgraph, Util::STArray& orders);
80 
81  private:
82  void init(const MolecularGraph& molgraph, Util::STArray& orders);
83 
84  void defineNbrBondOrders(const Atom& atom);
85  void getConnectedUndefBonds(const Atom& atom);
86 
87  typedef std::vector<const Bond*> BondList;
88 
89  const MolecularGraph* molGraph;
90  std::size_t startAtomIdx;
91  Util::BitSet defOrderMask;
92  BondList conctdUndefBonds;
93  };
94  } // namespace Chem
95 } // namespace CDPL
96 
97 #endif // CDPL_CHEM_KEKULESTRUCTURECALCULATOR_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::KekuleStructureCalculator
KekuleStructureCalculator.
Definition: KekuleStructureCalculator.hpp:54
CDPL::Chem::MolecularGraph
MolecularGraph.
Definition: MolecularGraph.hpp:52
BitSet.hpp
Definition of the type CDPL::Util::BitSet.
Array.hpp
Definition of the class CDPL::Util::Array.
CDPL::Chem::KekuleStructureCalculator::KekuleStructureCalculator
KekuleStructureCalculator(const MolecularGraph &molgraph, Util::STArray &orders)
Constructs the KekuleStructureCalculator instance and calculates an alternating single/double bond pa...
CDPL
The namespace of the Chemical Data Processing Library.
CDPL::Util::STArray
Array< std::size_t > STArray
An array of unsigned integers of type std::size_t.
Definition: Array.hpp:567
CDPL::Chem::KekuleStructureCalculator::calculate
void calculate(const MolecularGraph &molgraph, Util::STArray &orders)
Calculates an alternating single/double bond pattern for all undefined bonds of the molecular graph m...
CDPL::Chem::KekuleStructureCalculator::KekuleStructureCalculator
KekuleStructureCalculator()
Constructs the KekuleStructureCalculator instance.