Chemical Data Processing Library C++ API - Version 1.1.1
BondSubstituentDirectionMatchExpression.hpp
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1 /*
2  * BondSubstituentDirectionMatchExpression.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_BONDSUBSTITUENTDIRECTIONMATCHEXPRESSION_HPP
30 #define CDPL_CHEM_BONDSUBSTITUENTDIRECTIONMATCHEXPRESSION_HPP
31 
32 #include <memory>
33 
34 #include "CDPL/Chem/APIPrefix.hpp"
36 
37 
38 namespace CDPL
39 {
40 
41  namespace Chem
42  {
43 
44  class Bond;
45  class MolecularGraph;
46 
54  {
55 
56  public:
60  typedef std::shared_ptr<BondSubstituentDirectionMatchExpression> SharedPointer;
61 
87  bool operator()(const Bond& query_bond, const MolecularGraph& query_molgraph,
88  const Bond& target_bond, const MolecularGraph& target_molgraph,
89  const AtomBondMapping& mapping, const Base::Any& aux_data) const;
90 
96  };
97  } // namespace Chem
98 } // namespace CDPL
99 
100 #endif // CDPL_CHEM_BONDSUBSTITUENTDIRECTIONMATCHEXPRESSION_HPP
APIPrefix.hpp
Definition of the preprocessor macro CDPL_CHEM_API.
CDPL::Chem::BondSubstituentDirectionMatchExpression
BondSubstituentDirectionMatchExpression.
Definition: BondSubstituentDirectionMatchExpression.hpp:54
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::BondSubstituentDirectionMatchExpression::SharedPointer
std::shared_ptr< BondSubstituentDirectionMatchExpression > SharedPointer
A reference-counted smart pointer [SHPTR] for dynamically allocated BondSubstituentDirectionMatchExpr...
Definition: BondSubstituentDirectionMatchExpression.hpp:60
CDPL::Chem::BondSubstituentDirectionMatchExpression::operator()
bool operator()(const Bond &query_bond, const MolecularGraph &query_molgraph, const Bond &target_bond, const MolecularGraph &target_molgraph, const AtomBondMapping &mapping, const Base::Any &aux_data) const
Checks whether the relative directions of the substituent bonds of target_bond match the bond directi...
CDPL::Chem::MolecularGraph
MolecularGraph.
Definition: MolecularGraph.hpp:52
CDPL::Base::Any
A safe, type checked container for arbitrary data of variable type.
Definition: Any.hpp:59
CDPL::Chem::BondSubstituentDirectionMatchExpression::requiresAtomBondMapping
bool requiresAtomBondMapping() const
Returns true to indicate that the expression requires a query to target atom/bond mapping candidate f...
CDPL::Chem::MatchExpression
A generic boolean expression interface for the implementation of query/target object equivalence test...
Definition: MatchExpression.hpp:75
MatchExpression.hpp
Definition of the class CDPL::Chem::MatchExpression.
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