Chemical Data Processing Library C++ API - Version 1.1.1
AtomEnvironmentMatchExpression.hpp
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1 /*
2  * AtomEnvironmentMatchExpression.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_ATOMENVIRONMENTMATCHEXPRESSION_HPP
30 #define CDPL_CHEM_ATOMENVIRONMENTMATCHEXPRESSION_HPP
31 
32 #include <mutex>
33 #include <memory>
34 
35 #include "CDPL/Chem/APIPrefix.hpp"
39 
40 
41 namespace CDPL
42 {
43 
44  namespace Chem
45  {
46 
50  class CDPL_CHEM_API AtomEnvironmentMatchExpression : public MatchExpression<Atom, MolecularGraph>
51  {
52 
53  public:
57  typedef std::shared_ptr<AtomEnvironmentMatchExpression> SharedPointer;
58 
68 
83  bool operator()(const Atom& query_atom, const MolecularGraph& query_molgraph, const Atom& target_atom,
84  const MolecularGraph& target_molgraph, const Base::Any& aux_data) const;
85 
86  private:
88  mutable SubstructureSearch substructSearch;
89  mutable std::mutex mutex;
90  bool notMatch;
91  };
92  } // namespace Chem
93 } // namespace CDPL
94 
95 #endif // CDPL_CHEM_ATOMENVIRONMENTMATCHEXPRESSION_HPP
CDPL::Chem::MolecularGraph::SharedPointer
std::shared_ptr< MolecularGraph > SharedPointer
A reference-counted smart pointer [SHPTR] for dynamically allocated MolecularGraph instances.
Definition: MolecularGraph.hpp:58
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::SubstructureSearch
SubstructureSearch.
Definition: SubstructureSearch.hpp:64
CDPL::Chem::Atom
Atom.
Definition: Atom.hpp:52
CDPL::Chem::AtomEnvironmentMatchExpression::SharedPointer
std::shared_ptr< AtomEnvironmentMatchExpression > SharedPointer
A reference-counted smart pointer [SHPTR] for dynamically allocated AtomEnvironmentMatchExpression in...
Definition: AtomEnvironmentMatchExpression.hpp:57
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
MolecularGraph.hpp
Definition of the class CDPL::Chem::MolecularGraph.
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::AtomEnvironmentMatchExpression::AtomEnvironmentMatchExpression
AtomEnvironmentMatchExpression(const MolecularGraph::SharedPointer &env_pattern, bool not_match)
Constructs an AtomEnvironmentMatchExpression instance for the specified atom environment pattern and ...
CDPL::Chem::AtomEnvironmentMatchExpression::operator()
bool operator()(const Atom &query_atom, const MolecularGraph &query_molgraph, const Atom &target_atom, const MolecularGraph &target_molgraph, const Base::Any &aux_data) const
Checks whether the structural environment of target_atom matches (or does not match) the query enviro...
SubstructureSearch.hpp
Definition of the class CDPL::Chem::SubstructureSearch.
CDPL::Chem::AtomEnvironmentMatchExpression
AtomEnvironmentMatchExpression.
Definition: AtomEnvironmentMatchExpression.hpp:51