Chemical Data Processing Library C++ API - Version 1.1.1
ConformerGenerator.hpp
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1 /*
2  * ConformerGenerator.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_CONFORMERGENERATOR_HPP
30 #define CDPL_CONFGEN_CONFORMERGENERATOR_HPP
31 
32 #include <memory>
33 
34 #include <boost/iterator/indirect_iterator.hpp>
35 
43 
44 
45 namespace CDPL
46 {
47 
48  namespace Chem
49  {
50 
51  class MolecularGraph;
52  }
53 
54  namespace ConfGen
55  {
56 
57  class ConformerGeneratorImpl;
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;
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91 
93 
94  unsigned int generate(const Chem::MolecularGraph& molgraph);
95 
96  /*
97  * \since 1.1
98  */
99  unsigned int generate(const Chem::MolecularGraph& molgraph, const Chem::MolecularGraph& fixed_substr);
100 
101  /*
102  * \since 1.1
103  */
104  unsigned int generate(const Chem::MolecularGraph& molgraph, const Chem::MolecularGraph& fixed_substr,
105  const Math::Vector3DArray& fixed_substr_coords);
106 
107  void setConformers(Chem::MolecularGraph& molgraph) const;
108 
109  std::size_t getNumConformers() const;
110 
111  const ConformerData& getConformer(std::size_t idx) const;
112 
113  ConformerData& getConformer(std::size_t idx);
114 
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128 
130 
131  private:
133 
134  ConformerGenerator& operator=(const ConformerGenerator&);
135 
136  typedef std::unique_ptr<ConformerGeneratorImpl> ImplementationPointer;
137 
138  ImplementationPointer impl;
139  };
140  } // namespace ConfGen
141 } // namespace CDPL
142 
143 #endif // CDPL_CONFGEN_CONFORMERGENERATOR_HPP
CDPL::ConfGen::ConformerGenerator::ConformerGenerator
ConformerGenerator()
CDPL::ConfGen::ConformerGenerator::end
ConstConformerIterator end() const
CDPL::ConfGen::ConformerGenerator::begin
ConformerIterator begin()
CDPL::ConfGen::ConformerGenerator::ConstConformerIterator
boost::indirect_iterator< ConformerDataArray::const_iterator, const ConformerData > ConstConformerIterator
Definition: ConformerGenerator.hpp:63
CDPL::ConfGen::ConformerGenerator::getConformersEnd
ConformerIterator getConformersEnd()
CDPL::ConfGen::ConformerGenerator::getAbortCallback
const CallbackFunction & getAbortCallback() const
CDPL::ConfGen::ConformerGenerator::generate
unsigned int generate(const Chem::MolecularGraph &molgraph)
CDPL::ConfGen::ConformerGenerator::getNumConformers
std::size_t getNumConformers() const
CDPL::ConfGen::ConformerGenerator::ConformerIterator
boost::indirect_iterator< ConformerDataArray::const_iterator, ConformerData > ConformerIterator
Definition: ConformerGenerator.hpp:64
ConformerGeneratorSettings.hpp
Definition of the class CDPL::ConfGen::ConformerGeneratorSettings.
CDPL::ConfGen::ConformerData
Definition: ConformerData.hpp:45
CDPL::ConfGen::ConformerGenerator
Definition: ConformerGenerator.hpp:60
CDPL::ConfGen::ConformerGenerator::getConformer
ConformerData & getConformer(std::size_t idx)
CDPL::ConfGen::ConformerGenerator::clearTorsionLibraries
void clearTorsionLibraries()
CDPL::ConfGen::ConformerGenerator::getSettings
ConformerGeneratorSettings & getSettings()
CDPL::ConfGen::ConformerGenerator::getLogMessageCallback
const LogMessageCallbackFunction & getLogMessageCallback() const
CDPL::ConfGen::ConformerGenerator::getConformer
const ConformerData & getConformer(std::size_t idx) const
CDPL::ConfGen::ConformerGenerator::addTorsionLibrary
void addTorsionLibrary(const TorsionLibrary::SharedPointer &lib)
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::ConformerGenerator::setLogMessageCallback
void setLogMessageCallback(const LogMessageCallbackFunction &func)
CDPL::ConfGen::ConformerGenerator::addFragmentLibrary
void addFragmentLibrary(const FragmentLibrary::SharedPointer &lib)
CDPL::ConfGen::TorsionLibrary::SharedPointer
std::shared_ptr< TorsionLibrary > SharedPointer
Definition: TorsionLibrary.hpp:49
CDPL::ConfGen::ConformerGenerator::generate
unsigned int generate(const Chem::MolecularGraph &molgraph, const Chem::MolecularGraph &fixed_substr)
CDPL::ConfGen::ConformerGeneratorSettings
Definition: ConformerGeneratorSettings.hpp:47
CDPL::ConfGen::ConformerGenerator::getConformersBegin
ConstConformerIterator getConformersBegin() const
CDPL::ConfGen::ConformerGenerator::~ConformerGenerator
~ConformerGenerator()
CDPL::ConfGen::ConformerGenerator::begin
ConstConformerIterator begin() const
CDPL::ConfGen::ConformerGenerator::getConformersBegin
ConformerIterator getConformersBegin()
CDPL::ConfGen::ConformerGenerator::setAbortCallback
void setAbortCallback(const CallbackFunction &func)
APIPrefix.hpp
Definition of the preprocessor macro CDPL_CONFGEN_API.
CDPL::ConfGen::ConformerGenerator::setConformers
void setConformers(Chem::MolecularGraph &molgraph) const
CDPL::ConfGen::ConformerGenerator::getTimeoutCallback
const CallbackFunction & getTimeoutCallback() const
CDPL::ConfGen::ConformerGenerator::clearFragmentLibraries
void clearFragmentLibraries()
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::ConformerGenerator::getSettings
const ConformerGeneratorSettings & getSettings() const
CDPL::ConfGen::ConformerGenerator::generate
unsigned int generate(const Chem::MolecularGraph &molgraph, const Chem::MolecularGraph &fixed_substr, const Math::Vector3DArray &fixed_substr_coords)
CDPL
The namespace of the Chemical Data Processing Library.
CDPL::ConfGen::ConformerGenerator::end
ConformerIterator end()
CDPL::ConfGen::ConformerGenerator::getConformersEnd
ConstConformerIterator getConformersEnd() const
LogMessageCallbackFunction.hpp
Type definition of a generic wrapper class for storing user-defined log message callback functions.
TorsionLibrary.hpp
Definition of the class CDPL::ConfGen::TorsionLibrary.
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::ConformerGenerator::setTimeoutCallback
void setTimeoutCallback(const CallbackFunction &func)
CallbackFunction.hpp
Type definition of a generic wrapper class for storing user-defined callback functions.