Chemical Data Processing Library C++ API - Version 1.1.1
ReactionAtomMappingMatchExpression.hpp
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1 /*
2  * ReactionAtomMappingMatchExpression.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_REACTIONATOMMAPPINGMATCHEXPRESSION_HPP
30 #define CDPL_CHEM_REACTIONATOMMAPPINGMATCHEXPRESSION_HPP
31 
32 #include <memory>
33 
34 #include "CDPL/Chem/APIPrefix.hpp"
37 
38 
39 namespace CDPL
40 {
41 
42  namespace Chem
43  {
44 
45  class Reaction;
46 
51  {
52 
53  public:
58  typedef std::shared_ptr<ReactionAtomMappingMatchExpression> SharedPointer;
59 
66 
90  bool operator()(const Reaction& query_rxn, const Reaction& target_rxn,
91  const AtomBondMapping& mapping, const Base::Any& matched_rxn_roles) const;
92 
98 
99  private:
100  AtomMapping::SharedPointer atomMapping;
101  };
102  } // namespace Chem
103 } // namespace CDPL
104 
105 #endif // CDPL_CHEM_REACTIONATOMMAPPINGMATCHEXPRESSION_HPP
CDPL::Chem::ReactionAtomMappingMatchExpression::operator()
bool operator()(const Reaction &query_rxn, const Reaction &target_rxn, const AtomBondMapping &mapping, const Base::Any &matched_rxn_roles) const
Checks whether the reactant to product atom mapping of the target reaction matches the query atom map...
CDPL::Chem::ReactionAtomMappingMatchExpression
ReactionAtomMappingMatchExpression.
Definition: ReactionAtomMappingMatchExpression.hpp:51
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::AtomMapping::SharedPointer
std::shared_ptr< AtomMapping > SharedPointer
Definition: AtomMapping.hpp:57
CDPL::Base::Any
A safe, type checked container for arbitrary data of variable type.
Definition: Any.hpp:59
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::ReactionAtomMappingMatchExpression::requiresAtomBondMapping
bool requiresAtomBondMapping() const
Returns true to indicate that the expression requires a query to target atom/bond mapping candidate f...
CDPL::Chem::Reaction
Reaction.
Definition: Reaction.hpp:52
CDPL::Chem::ReactionAtomMappingMatchExpression::SharedPointer
std::shared_ptr< ReactionAtomMappingMatchExpression > SharedPointer
A reference-counted smart pointer [SHPTR] for dynamically allocated ReactionAtomMappingMatchExpressio...
Definition: ReactionAtomMappingMatchExpression.hpp:58
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::ReactionAtomMappingMatchExpression::ReactionAtomMappingMatchExpression
ReactionAtomMappingMatchExpression(const AtomMapping::SharedPointer &atom_mapping)
Constructs a ReactionAtomMappingMatchExpression instance for the specified reactant to product atom m...