Chemical Data Processing Library C++ API - Version 1.1.1
FragmentAssembler.hpp
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1 /*
2  * FragmentAssembler.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_CONFGEN_FRAGMENTASSEMBLER_HPP
30 #define CDPL_CONFGEN_FRAGMENTASSEMBLER_HPP
31 
32 #include <cstddef>
33 #include <memory>
34 
35 #include <boost/iterator/indirect_iterator.hpp>
36 
43 
44 
45 namespace CDPL
46 {
47 
48  namespace Chem
49  {
50 
51  class MolecularGraph;
52  }
53 
54  namespace ConfGen
55  {
56 
57  class FragmentAssemblerImpl;
58 
60  {
61 
62  public:
63  typedef boost::indirect_iterator<ConformerDataArray::const_iterator, const ConformerData> ConstConformerIterator;
64  typedef boost::indirect_iterator<ConformerDataArray::const_iterator, ConformerData> ConformerIterator;
65 
67 
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77 
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87 
89 
90  unsigned int assemble(const Chem::MolecularGraph& molgraph);
91 
92  /*
93  * \since 1.1
94  */
95  unsigned int assemble(const Chem::MolecularGraph& molgraph, const Chem::MolecularGraph& fixed_substr,
96  const Math::Vector3DArray& fixed_substr_coords);
97 
98  std::size_t getNumConformers() const;
99 
100  const ConformerData& getConformer(std::size_t idx) const;
101 
102  ConformerData& getConformer(std::size_t idx);
103 
105 
107 
109 
111 
113 
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117 
119 
120  private:
122 
123  FragmentAssembler& operator=(const FragmentAssembler&);
124 
125  typedef std::unique_ptr<FragmentAssemblerImpl> ImplementationPointer;
126 
127  ImplementationPointer impl;
128  };
129  } // namespace ConfGen
130 } // namespace CDPL
131 
132 #endif // CDPL_CONFGEN_FRAGMENTASSEMBLER_HPP
CDPL::ConfGen::FragmentAssembler::getConformer
ConformerData & getConformer(std::size_t idx)
CDPL::ConfGen::FragmentAssembler::setTimeoutCallback
void setTimeoutCallback(const CallbackFunction &func)
CDPL::ConfGen::FragmentAssembler::begin
ConformerIterator begin()
CDPL::ConfGen::FragmentAssembler::assemble
unsigned int assemble(const Chem::MolecularGraph &molgraph, const Chem::MolecularGraph &fixed_substr, const Math::Vector3DArray &fixed_substr_coords)
CDPL::ConfGen::FragmentAssembler::ConformerIterator
boost::indirect_iterator< ConformerDataArray::const_iterator, ConformerData > ConformerIterator
Definition: FragmentAssembler.hpp:64
CDPL::ConfGen::ConformerData
Definition: ConformerData.hpp:45
CDPL::ConfGen::FragmentAssembler::end
ConstConformerIterator end() const
CDPL::ConfGen::FragmentAssembler::getConformersBegin
ConstConformerIterator getConformersBegin() const
CDPL::ConfGen::FragmentAssembler::getConformersEnd
ConformerIterator getConformersEnd()
CDPL::ConfGen::FragmentAssembler::end
ConformerIterator end()
CDPL::ConfGen::FragmentAssembler::assemble
unsigned int assemble(const Chem::MolecularGraph &molgraph)
CDPL::ConfGen::FragmentAssembler::getNumConformers
std::size_t getNumConformers() const
CDPL::ConfGen::FragmentAssembler::getConformersBegin
ConformerIterator getConformersBegin()
CDPL::ConfGen::FragmentAssembler::getSettings
FragmentAssemblerSettings & getSettings()
ConformerDataArray.hpp
Definition of the type CDPL::ConfGen::ConformerDataArray.
CDPL::ConfGen::FragmentLibrary::SharedPointer
std::shared_ptr< FragmentLibrary > SharedPointer
Definition: FragmentLibrary.hpp:54
VectorArray< Vector3D >
CDPL::Chem::MolecularGraph
MolecularGraph.
Definition: MolecularGraph.hpp:52
CDPL::ConfGen::FragmentAssemblerSettings
Definition: FragmentAssemblerSettings.hpp:43
CDPL::ConfGen::FragmentAssembler::FragmentAssembler
FragmentAssembler()
CDPL::ConfGen::FragmentAssembler::setLogMessageCallback
void setLogMessageCallback(const LogMessageCallbackFunction &func)
CDPL::ConfGen::FragmentAssembler::getLogMessageCallback
const LogMessageCallbackFunction & getLogMessageCallback() const
APIPrefix.hpp
Definition of the preprocessor macro CDPL_CONFGEN_API.
CDPL::ConfGen::FragmentAssembler::setAbortCallback
void setAbortCallback(const CallbackFunction &func)
CDPL_CONFGEN_API
#define CDPL_CONFGEN_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
CDPL::ConfGen::LogMessageCallbackFunction
std::function< void(const std::string &)> LogMessageCallbackFunction
A generic wrapper class used to store a user-defined callback functions.
Definition: LogMessageCallbackFunction.hpp:45
CDPL::ConfGen::FragmentAssembler::addFragmentLibrary
void addFragmentLibrary(const FragmentLibrary::SharedPointer &lib)
CDPL::ConfGen::FragmentAssembler::begin
ConstConformerIterator begin() const
CDPL::ConfGen::FragmentAssembler
Definition: FragmentAssembler.hpp:60
CDPL::ConfGen::FragmentAssembler::clearFragmentLibraries
void clearFragmentLibraries()
CDPL::ConfGen::FragmentAssembler::getSettings
const FragmentAssemblerSettings & getSettings() const
CDPL
The namespace of the Chemical Data Processing Library.
CDPL::ConfGen::FragmentAssembler::getConformer
const ConformerData & getConformer(std::size_t idx) const
CDPL::ConfGen::FragmentAssembler::getAbortCallback
const CallbackFunction & getAbortCallback() const
CDPL::ConfGen::FragmentAssembler::getConformersEnd
ConstConformerIterator getConformersEnd() const
LogMessageCallbackFunction.hpp
Type definition of a generic wrapper class for storing user-defined log message callback functions.
CDPL::ConfGen::FragmentAssembler::getTimeoutCallback
const CallbackFunction & getTimeoutCallback() const
CDPL::ConfGen::FragmentAssembler::~FragmentAssembler
~FragmentAssembler()
FragmentAssemblerSettings.hpp
Definition of the class CDPL::ConfGen::FragmentAssemblerSettings.
FragmentLibrary.hpp
Definition of the class CDPL::ConfGen::FragmentLibrary.
CDPL::ConfGen::CallbackFunction
std::function< bool()> CallbackFunction
A generic wrapper class used to store a user-defined callback functions (see [FUNWRP]).
Definition: CallbackFunction.hpp:44
CDPL::ConfGen::FragmentAssembler::ConstConformerIterator
boost::indirect_iterator< ConformerDataArray::const_iterator, const ConformerData > ConstConformerIterator
Definition: FragmentAssembler.hpp:63
CallbackFunction.hpp
Type definition of a generic wrapper class for storing user-defined callback functions.