Chemical Data Processing Library C++ API - Version 1.1.1
CIPConfigurationLabeler.hpp
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1 /*
2  * CIPConfigurationLabeler.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_CIPCONFIGURATIONLABELER_HPP
30 #define CDPL_CHEM_CIPCONFIGURATIONLABELER_HPP
31 
32 #include <memory>
33 
34 #include "CDPL/Chem/APIPrefix.hpp"
35 
36 
37 namespace CDPL
38 {
39 
40  namespace Chem
41  {
42 
43  class MolecularGraph;
44  class Atom;
45  class Bond;
46  class CIPConfigurationLabelerImpl;
47 
55  {
56 
57  public:
58  typedef std::shared_ptr<CIPConfigurationLabeler> SharedPointer;
59 
61 
63 
65 
67 
68  void setup(const MolecularGraph& molgraph);
69 
70  unsigned int getLabel(const Atom& atom);
71 
72  unsigned int getLabel(const Bond& bond);
73 
75 
76  private:
77  typedef std::unique_ptr<CIPConfigurationLabelerImpl> ImplementationPointer;
78 
79  ImplementationPointer impl;
80  };
81  } // namespace Chem
82 } // namespace CDPL
83 
84 #endif // CDPL_CHEM_CIPCONFIGURATIONLABELER_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::Chem::Bond
Bond.
Definition: Bond.hpp:50
CDPL::Chem::CIPConfigurationLabeler::getLabel
unsigned int getLabel(const Atom &atom)
CDPL::Chem::Atom
Atom.
Definition: Atom.hpp:52
CDPL::Chem::CIPConfigurationLabeler::~CIPConfigurationLabeler
~CIPConfigurationLabeler()
CDPL::Chem::CIPConfigurationLabeler::operator=
CIPConfigurationLabeler & operator=(const CIPConfigurationLabeler &labeler)
CDPL::Chem::CIPConfigurationLabeler::CIPConfigurationLabeler
CIPConfigurationLabeler(const MolecularGraph &molgraph)
CDPL::Chem::MolecularGraph
MolecularGraph.
Definition: MolecularGraph.hpp:52
CDPL::Chem::CIPConfigurationLabeler::getLabel
unsigned int getLabel(const Bond &bond)
CDPL
The namespace of the Chemical Data Processing Library.
CDPL::Chem::CIPConfigurationLabeler
CIPConfigurationLabeler.
Definition: CIPConfigurationLabeler.hpp:55
CDPL::Chem::CIPConfigurationLabeler::setup
void setup(const MolecularGraph &molgraph)
CDPL::Chem::CIPConfigurationLabeler::CIPConfigurationLabeler
CIPConfigurationLabeler()
CDPL::Chem::CIPConfigurationLabeler::SharedPointer
std::shared_ptr< CIPConfigurationLabeler > SharedPointer
Definition: CIPConfigurationLabeler.hpp:58
CDPL::Chem::CIPConfigurationLabeler::CIPConfigurationLabeler
CIPConfigurationLabeler(const CIPConfigurationLabeler &labeler)