Chemical Data Processing Library C++ API - Version 1.1.1
ReactionComponentGroupingMatchExpression.hpp
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1 /*
2  * ReactionComponentGroupingMatchExpression.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_REACTIONCOMPONENTGROUPINGMATCHEXPRESSION_HPP
30 #define CDPL_CHEM_REACTIONCOMPONENTGROUPINGMATCHEXPRESSION_HPP
31 
32 #include <vector>
33 #include <mutex>
34 #include <memory>
35 
36 #include "CDPL/Chem/APIPrefix.hpp"
39 
40 
41 namespace CDPL
42 {
43 
44  namespace Chem
45  {
46 
47  class Reaction;
48 
54  {
55 
56  public:
61  typedef std::shared_ptr<ReactionComponentGroupingMatchExpression> SharedPointer;
62 
68 
70 
92  bool operator()(const Reaction& query_rxn, const Reaction& target_rxn, const AtomBondMapping& mapping,
93  const Base::Any& aux_data) const;
94 
100 
102 
103  private:
104  typedef std::vector<const Fragment*> ComponentList;
105 
106  FragmentList::SharedPointer compGrouping;
107  mutable ComponentList compList;
108  mutable std::mutex mutex;
109  };
110  } // namespace Chem
111 } // namespace CDPL
112 
113 #endif // CDPL_CHEM_REACTIONCOMPONENTGROUPINGMATCHEXPRESSION_HPP
APIPrefix.hpp
Definition of the preprocessor macro CDPL_CHEM_API.
CDPL::Chem::ReactionComponentGroupingMatchExpression::operator()
bool operator()(const Reaction &query_rxn, const Reaction &target_rxn, const AtomBondMapping &mapping, const Base::Any &aux_data) const
Checks whether the provided query to target atom/bond mapping candidate statisfies the component-leve...
CDPL::Chem::ReactionComponentGroupingMatchExpression::ReactionComponentGroupingMatchExpression
ReactionComponentGroupingMatchExpression(const FragmentList::SharedPointer &comp_grouping)
Constructs a ReactionComponentGroupingMatchExpression instance for the specified component-level grou...
CDPL_CHEM_API
#define CDPL_CHEM_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
CDPL::Chem::FragmentList::SharedPointer
std::shared_ptr< FragmentList > SharedPointer
Definition: FragmentList.hpp:52
CDPL::Chem::ReactionComponentGroupingMatchExpression::SharedPointer
std::shared_ptr< ReactionComponentGroupingMatchExpression > SharedPointer
A reference-counted smart pointer [SHPTR] for dynamically allocated ReactionComponentGroupingMatchExp...
Definition: ReactionComponentGroupingMatchExpression.hpp:61
CDPL::Base::Any
A safe, type checked container for arbitrary data of variable type.
Definition: Any.hpp:59
CDPL::Chem::ReactionComponentGroupingMatchExpression
ReactionComponentGroupingMatchExpression.
Definition: ReactionComponentGroupingMatchExpression.hpp:54
CDPL::Chem::ReactionComponentGroupingMatchExpression::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
CDPL::Chem::ReactionComponentGroupingMatchExpression::operator=
ReactionComponentGroupingMatchExpression & operator=(const ReactionComponentGroupingMatchExpression &rhs)
MatchExpression.hpp
Definition of the class CDPL::Chem::MatchExpression.
CDPL
The namespace of the Chemical Data Processing Library.
CDPL::Chem::Reaction
Reaction.
Definition: Reaction.hpp:52
CDPL::Chem::AtomBondMapping
A data structure for the common storage of related atom to atom and bond to bond mappings.
Definition: AtomBondMapping.hpp:55
FragmentList.hpp
Definition of the class CDPL::Chem::FragmentList.
CDPL::Chem::ReactionComponentGroupingMatchExpression::ReactionComponentGroupingMatchExpression
ReactionComponentGroupingMatchExpression(const ReactionComponentGroupingMatchExpression &rhs)