Chemical Data Processing Library C++ API - Version 1.1.1
AtomConfigurationMatchExpression.hpp
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1 /*
2  * AtomConfigurationMatchExpression.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_ATOMCONFIGURATIONMATCHEXPRESSION_HPP
30 #define CDPL_CHEM_ATOMCONFIGURATIONMATCHEXPRESSION_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 Atom;
46  class MolecularGraph;
47 
51  class CDPL_CHEM_API AtomConfigurationMatchExpression : public MatchExpression<Atom, MolecularGraph>
52  {
53 
54  public:
58  typedef std::shared_ptr<AtomConfigurationMatchExpression> SharedPointer;
59 
71  AtomConfigurationMatchExpression(const StereoDescriptor& query_stereo_descr, const Atom& query_atom, bool not_match, bool allow_part_maps);
72 
94  bool operator()(const Atom& query_atom, const MolecularGraph& query_molgraph, const Atom& target_atom,
95  const MolecularGraph& target_molgraph, const AtomBondMapping& mapping, const Base::Any& aux_data) const;
96 
102 
103  private:
104  StereoDescriptor queryStereoDescr;
105  const Atom* queryAtom;
106  bool queryDescrValid;
107  unsigned int configFlags;
108  bool notMatch;
109  bool allowPartMaps;
110  };
111  } // namespace Chem
112 } // namespace CDPL
113 
114 #endif // CDPL_CHEM_ATOMCONFIGURATIONMATCHEXPRESSION_HPP
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::Atom
Atom.
Definition: Atom.hpp:52
CDPL::Chem::AtomConfigurationMatchExpression::operator()
bool operator()(const Atom &query_atom, const MolecularGraph &query_molgraph, const Atom &target_atom, const MolecularGraph &target_molgraph, const AtomBondMapping &mapping, const Base::Any &aux_data) const
Checks whether the stereo configuration of target_atom satisfies (or does not satisfy) the configurat...
CDPL::Chem::AtomConfigurationMatchExpression::SharedPointer
std::shared_ptr< AtomConfigurationMatchExpression > SharedPointer
A reference-counted smart pointer [SHPTR] for dynamically allocated AtomConfigurationMatchExpression ...
Definition: AtomConfigurationMatchExpression.hpp:58
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::MatchExpression
A generic boolean expression interface for the implementation of query/target object equivalence test...
Definition: MatchExpression.hpp:75
CDPL::Chem::AtomConfigurationMatchExpression::AtomConfigurationMatchExpression
AtomConfigurationMatchExpression(const StereoDescriptor &query_stereo_descr, const Atom &query_atom, bool not_match, bool allow_part_maps)
Constructs an AtomConfigurationMatchExpression instance for the specified matching mode and stereo co...
MatchExpression.hpp
Definition of the class CDPL::Chem::MatchExpression.
CDPL
The namespace of the Chemical Data Processing Library.
CDPL::Chem::AtomConfigurationMatchExpression::requiresAtomBondMapping
bool requiresAtomBondMapping() const
Returns true to indicate that the expression requires a query to target atom/bond mapping candidate f...
CDPL::Chem::StereoDescriptor
A data structure for the storage and retrieval of stereochemical information about atoms and bonds.
Definition: StereoDescriptor.hpp:102
StereoDescriptor.hpp
Definition of the type CDPL::Chem::StereoDescriptor.
CDPL::Chem::AtomBondMapping
A data structure for the common storage of related atom to atom and bond to bond mappings.
Definition: AtomBondMapping.hpp:55
CDPL::Chem::AtomConfigurationMatchExpression
AtomConfigurationMatchExpression.
Definition: AtomConfigurationMatchExpression.hpp:52