Chemical Data Processing Library C++ API - Version 1.1.1
FragmentConformerGenerator.hpp
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1 /*
2  * FragmentConformerGenerator.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_FRAGMENTCONFORMERGENERATOR_HPP
30 #define CDPL_CONFGEN_FRAGMENTCONFORMERGENERATOR_HPP
31 
32 #include <memory>
33 
34 #include <boost/iterator/indirect_iterator.hpp>
35 
41 
42 
43 namespace CDPL
44 {
45 
46  namespace Chem
47  {
48 
49  class MolecularGraph;
50  }
51 
52  namespace ConfGen
53  {
54 
55  class FragmentConformerGeneratorImpl;
56 
58  {
59 
60  public:
61  typedef boost::indirect_iterator<ConformerDataArray::const_iterator, const ConformerData> ConstConformerIterator;
62  typedef boost::indirect_iterator<ConformerDataArray::const_iterator, ConformerData> ConformerIterator;
63 
65 
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79 
81 
83 
84  unsigned int generate(const Chem::MolecularGraph& molgraph);
85 
86  unsigned int generate(const Chem::MolecularGraph& molgraph, unsigned int frag_type);
87 
88  /*
89  * \since 1.1
90  */
91  unsigned int generate(const Chem::MolecularGraph& molgraph, const Chem::MolecularGraph& fixed_substr,
92  const Math::Vector3DArray& fixed_substr_coords);
93 
94  /*
95  * \since 1.1
96  */
97  unsigned int generate(const Chem::MolecularGraph& molgraph, unsigned int frag_type,
98  const Chem::MolecularGraph& fixed_substr,
99  const Math::Vector3DArray& fixed_substr_coords);
100 
101  void setConformers(Chem::MolecularGraph& molgraph) const;
102 
103  std::size_t getNumConformers() const;
104 
105  const ConformerData& getConformer(std::size_t idx) const;
106 
107  ConformerData& getConformer(std::size_t idx);
108 
110 
112 
114 
116 
118 
120 
122 
124 
125  private:
127 
129 
130  typedef std::unique_ptr<FragmentConformerGeneratorImpl> ImplementationPointer;
131 
132  ImplementationPointer impl;
133  };
134  } // namespace ConfGen
135 } // namespace CDPL
136 
137 #endif // CDPL_CONFGEN_FRAGMENTCONFORMERGENERATOR_HPP
CDPL::ConfGen::FragmentConformerGenerator::getSettings
FragmentConformerGeneratorSettings & getSettings()
CDPL::ConfGen::FragmentConformerGenerator::generate
unsigned int generate(const Chem::MolecularGraph &molgraph, unsigned int frag_type, const Chem::MolecularGraph &fixed_substr, const Math::Vector3DArray &fixed_substr_coords)
CDPL::ConfGen::FragmentConformerGenerator::begin
ConformerIterator begin()
CDPL::ConfGen::ConformerData
Definition: ConformerData.hpp:45
CDPL::ConfGen::FragmentConformerGenerator
Definition: FragmentConformerGenerator.hpp:58
CDPL::ConfGen::FragmentConformerGenerator::setAbortCallback
void setAbortCallback(const CallbackFunction &func)
CDPL::ConfGen::FragmentConformerGenerator::getAbortCallback
const CallbackFunction & getAbortCallback() const
CDPL::ConfGen::FragmentConformerGenerator::getConformersBegin
ConstConformerIterator getConformersBegin() const
CDPL::ConfGen::FragmentConformerGenerator::setConformers
void setConformers(Chem::MolecularGraph &molgraph) const
CDPL::ConfGen::FragmentConformerGenerator::end
ConstConformerIterator end() const
CDPL::ConfGen::FragmentConformerGenerator::getConformer
ConformerData & getConformer(std::size_t idx)
ConformerDataArray.hpp
Definition of the type CDPL::ConfGen::ConformerDataArray.
CDPL::ConfGen::FragmentConformerGenerator::getConformer
const ConformerData & getConformer(std::size_t idx) const
VectorArray< Vector3D >
CDPL::Chem::MolecularGraph
MolecularGraph.
Definition: MolecularGraph.hpp:52
CDPL::ConfGen::FragmentConformerGenerator::generate
unsigned int generate(const Chem::MolecularGraph &molgraph)
CDPL::ConfGen::FragmentConformerGenerator::getConformersEnd
ConformerIterator getConformersEnd()
CDPL::ConfGen::FragmentConformerGenerator::getNumConformers
std::size_t getNumConformers() const
CDPL::ConfGen::FragmentConformerGenerator::ConstConformerIterator
boost::indirect_iterator< ConformerDataArray::const_iterator, const ConformerData > ConstConformerIterator
Definition: FragmentConformerGenerator.hpp:61
APIPrefix.hpp
Definition of the preprocessor macro CDPL_CONFGEN_API.
CDPL::ConfGen::FragmentConformerGenerator::begin
ConstConformerIterator begin() const
CDPL::ConfGen::FragmentConformerGenerator::~FragmentConformerGenerator
~FragmentConformerGenerator()
CDPL::ConfGen::FragmentConformerGenerator::FragmentConformerGenerator
FragmentConformerGenerator()
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::FragmentConformerGenerator::end
ConformerIterator end()
CDPL
The namespace of the Chemical Data Processing Library.
FragmentConformerGeneratorSettings.hpp
Definition of the class CDPL::ConfGen::FragmentConformerGeneratorSettings.
CDPL::ConfGen::FragmentConformerGenerator::ConformerIterator
boost::indirect_iterator< ConformerDataArray::const_iterator, ConformerData > ConformerIterator
Definition: FragmentConformerGenerator.hpp:62
CDPL::ConfGen::FragmentConformerGenerator::generate
unsigned int generate(const Chem::MolecularGraph &molgraph, unsigned int frag_type)
CDPL::ConfGen::FragmentConformerGenerator::getSettings
const FragmentConformerGeneratorSettings & getSettings() const
CDPL::ConfGen::FragmentConformerGenerator::getTimeoutCallback
const CallbackFunction & getTimeoutCallback() const
CDPL::ConfGen::FragmentConformerGenerator::getLogMessageCallback
const LogMessageCallbackFunction & getLogMessageCallback() const
CDPL::ConfGen::FragmentConformerGenerator::getConformersEnd
ConstConformerIterator getConformersEnd() const
CDPL::ConfGen::FragmentConformerGenerator::setLogMessageCallback
void setLogMessageCallback(const LogMessageCallbackFunction &func)
LogMessageCallbackFunction.hpp
Type definition of a generic wrapper class for storing user-defined log message callback functions.
CDPL::ConfGen::FragmentConformerGenerator::generate
unsigned int generate(const Chem::MolecularGraph &molgraph, const Chem::MolecularGraph &fixed_substr, const Math::Vector3DArray &fixed_substr_coords)
CDPL::ConfGen::FragmentConformerGenerator::setTimeoutCallback
void setTimeoutCallback(const CallbackFunction &func)
CDPL::ConfGen::FragmentConformerGenerator::getConformersBegin
ConformerIterator getConformersBegin()
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::FragmentConformerGeneratorSettings
Definition: FragmentConformerGeneratorSettings.hpp:44
CallbackFunction.hpp
Type definition of a generic wrapper class for storing user-defined callback functions.