Chemical Data Processing Library C++ API - Version 1.1.1
AtomBondMapping.hpp
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1 /*
2  * AtomBondMapping.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_ATOMBONDMAPPING_HPP
30 #define CDPL_CHEM_ATOMBONDMAPPING_HPP
31 
32 #include <memory>
33 
34 #include "CDPL/Chem/APIPrefix.hpp"
37 
38 
39 namespace CDPL
40 {
41 
42  namespace Chem
43  {
44 
55  {
56 
57  public:
61  typedef std::shared_ptr<AtomBondMapping> SharedPointer;
62 
68  const AtomMapping& getAtomMapping() const;
69 
75  const BondMapping& getBondMapping() const;
76 
83 
90 
94  void clear();
95 
102  bool operator==(const AtomBondMapping& mapping) const;
103 
114  bool operator!=(const AtomBondMapping& mapping) const;
115 
116  private:
117  AtomMapping atomMapping;
118  BondMapping bondMapping;
119  };
120  } // namespace Chem
121 } // namespace CDPL
122 
123 #endif // CDPL_CHEM_ATOMBONDMAPPING_HPP
CDPL::Chem::AtomBondMapping::operator==
bool operator==(const AtomBondMapping &mapping) const
Equality comparison operator.
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::AtomBondMapping::getAtomMapping
const AtomMapping & getAtomMapping() const
Returns a const reference to the Chem::AtomMapping data member storing the atom to atom mappings.
CDPL::Chem::AtomBondMapping::SharedPointer
std::shared_ptr< AtomBondMapping > SharedPointer
A reference-counted smart pointer [SHPTR] for dynamically allocated AtomBondMapping instances.
Definition: AtomBondMapping.hpp:61
CDPL::Chem::AtomBondMapping::operator!=
bool operator!=(const AtomBondMapping &mapping) const
Inequality comparison operator.
CDPL::Chem::AtomBondMapping::getBondMapping
const BondMapping & getBondMapping() const
Returns a const reference to the Chem::BondMapping data member storing the bond to bond mappings.
CDPL::Chem::AtomMapping
A data type for the storage and lookup of arbitrary atom to atom mappings.
Definition: AtomMapping.hpp:54
CDPL::Chem::BondMapping
A data type for the storage and lookup of arbitrary bond to bond mappings.
Definition: BondMapping.hpp:54
BondMapping.hpp
Definition of the type CDPL::Chem::BondMapping.
CDPL
The namespace of the Chemical Data Processing Library.
CDPL::Chem::AtomBondMapping
A data structure for the common storage of related atom to atom and bond to bond mappings.
Definition: AtomBondMapping.hpp:55
AtomMapping.hpp
Definition of the type CDPL::Chem::AtomMapping.
CDPL::Chem::AtomBondMapping::getAtomMapping
AtomMapping & getAtomMapping()
Returns a non-const reference to the Chem::AtomMapping data member storing the atom to atom mappings.
CDPL::Chem::AtomBondMapping::clear
void clear()
Removes all atom to atom and bond to bond mappings.
CDPL::Chem::AtomBondMapping::getBondMapping
BondMapping & getBondMapping()
Returns a non-const reference to the Chem::BondMapping data member storing the bond to bond mappings.