Chemical Data Processing Library C++ API - Version 1.1.1
StructureGenerator.hpp
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1 /*
2  * StructureGenerator.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_STRUCTUREGENERATOR_HPP
30 #define CDPL_CONFGEN_STRUCTUREGENERATOR_HPP
31 
32 #include <memory>
33 
41 
42 
43 namespace CDPL
44 {
45 
46  namespace Chem
47  {
48 
49  class MolecularGraph;
50  }
51 
52  namespace ConfGen
53  {
54 
55  class ConformerGeneratorImpl;
56 
58  {
59 
60  public:
62 
64 
66 
68 
70 
72 
74 
76 
78 
80 
82 
84 
86 
88 
89  unsigned int generate(const Chem::MolecularGraph& molgraph);
90 
91  /*
92  * \since 1.1
93  */
94  unsigned int generate(const Chem::MolecularGraph& molgraph, const Chem::MolecularGraph& fixed_substr);
95 
96  /*
97  * \since 1.1
98  */
99  unsigned int generate(const Chem::MolecularGraph& molgraph, const Chem::MolecularGraph& fixed_substr,
100  const Math::Vector3DArray& fixed_substr_coords);
101 
102  void setCoordinates(Chem::MolecularGraph& molgraph) const;
103 
105 
106  private:
108 
109  StructureGenerator& operator=(const StructureGenerator&);
110 
111  unsigned int generate(const Chem::MolecularGraph& molgraph, const Chem::MolecularGraph* fixed_substr,
112  const Math::Vector3DArray* fixed_substr_coords);
113 
114  typedef std::unique_ptr<ConformerGeneratorImpl> ImplementationPointer;
115 
116  ImplementationPointer impl;
118  ConformerData coordinates;
119  };
120  } // namespace ConfGen
121 } // namespace CDPL
122 
123 #endif // CDPL_CONFGEN_STRUCTUREGENERATOR_HPP
CDPL::ConfGen::StructureGenerator::setCoordinates
void setCoordinates(Chem::MolecularGraph &molgraph) const
CDPL::ConfGen::StructureGenerator::getCoordinates
const ConformerData & getCoordinates() const
CDPL::ConfGen::StructureGenerator::setTimeoutCallback
void setTimeoutCallback(const CallbackFunction &func)
CDPL::ConfGen::StructureGenerator::getLogMessageCallback
const LogMessageCallbackFunction & getLogMessageCallback() const
CDPL::ConfGen::StructureGeneratorSettings
Definition: StructureGeneratorSettings.hpp:45
StructureGeneratorSettings.hpp
Definition of the class CDPL::ConfGen::StructureGeneratorSettings.
CDPL::ConfGen::ConformerData
Definition: ConformerData.hpp:45
CDPL::ConfGen::StructureGenerator::getSettings
const StructureGeneratorSettings & getSettings() const
CDPL::ConfGen::StructureGenerator::generate
unsigned int generate(const Chem::MolecularGraph &molgraph, const Chem::MolecularGraph &fixed_substr)
CDPL::ConfGen::StructureGenerator::getTimeoutCallback
const CallbackFunction & getTimeoutCallback() const
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::StructureGenerator::generate
unsigned int generate(const Chem::MolecularGraph &molgraph, const Chem::MolecularGraph &fixed_substr, const Math::Vector3DArray &fixed_substr_coords)
CDPL::ConfGen::TorsionLibrary::SharedPointer
std::shared_ptr< TorsionLibrary > SharedPointer
Definition: TorsionLibrary.hpp:49
CDPL::ConfGen::StructureGenerator::addFragmentLibrary
void addFragmentLibrary(const FragmentLibrary::SharedPointer &lib)
CDPL::ConfGen::StructureGenerator::~StructureGenerator
~StructureGenerator()
APIPrefix.hpp
Definition of the preprocessor macro CDPL_CONFGEN_API.
CDPL::ConfGen::StructureGenerator::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::StructureGenerator::setAbortCallback
void setAbortCallback(const CallbackFunction &func)
CDPL::ConfGen::StructureGenerator::getSettings
StructureGeneratorSettings & getSettings()
CDPL::ConfGen::StructureGenerator::generate
unsigned int generate(const Chem::MolecularGraph &molgraph)
CDPL
The namespace of the Chemical Data Processing Library.
CDPL::ConfGen::StructureGenerator::clearTorsionLibraries
void clearTorsionLibraries()
CDPL::ConfGen::StructureGenerator::setLogMessageCallback
void setLogMessageCallback(const LogMessageCallbackFunction &func)
ConformerData.hpp
Definition of the class CDPL::ConfGen::ConformerData.
CDPL::ConfGen::StructureGenerator::addTorsionLibrary
void addTorsionLibrary(const TorsionLibrary::SharedPointer &lib)
LogMessageCallbackFunction.hpp
Type definition of a generic wrapper class for storing user-defined log message callback functions.
CDPL::ConfGen::StructureGenerator::getAbortCallback
const CallbackFunction & getAbortCallback() const
TorsionLibrary.hpp
Definition of the class CDPL::ConfGen::TorsionLibrary.
CDPL::ConfGen::StructureGenerator
Definition: StructureGenerator.hpp:58
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::StructureGenerator::StructureGenerator
StructureGenerator()
CallbackFunction.hpp
Type definition of a generic wrapper class for storing user-defined callback functions.