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Chemical Data Processing Library C++ API - Version 1.1.1
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29 #ifndef CDPL_CONFGEN_FRAGMENTASSEMBLER_HPP
30 #define CDPL_CONFGEN_FRAGMENTASSEMBLER_HPP
35 #include <boost/iterator/indirect_iterator.hpp>
57 class FragmentAssemblerImpl;
64 typedef boost::indirect_iterator<ConformerDataArray::const_iterator, ConformerData>
ConformerIterator;
125 typedef std::unique_ptr<FragmentAssemblerImpl> ImplementationPointer;
127 ImplementationPointer impl;
132 #endif // CDPL_CONFGEN_FRAGMENTASSEMBLER_HPP
ConformerData & getConformer(std::size_t idx)
void setTimeoutCallback(const CallbackFunction &func)
ConformerIterator begin()
unsigned int assemble(const Chem::MolecularGraph &molgraph, const Chem::MolecularGraph &fixed_substr, const Math::Vector3DArray &fixed_substr_coords)
boost::indirect_iterator< ConformerDataArray::const_iterator, ConformerData > ConformerIterator
Definition: FragmentAssembler.hpp:64
ConstConformerIterator end() const
ConstConformerIterator getConformersBegin() const
ConformerIterator getConformersEnd()
unsigned int assemble(const Chem::MolecularGraph &molgraph)
std::size_t getNumConformers() const
ConformerIterator getConformersBegin()
FragmentAssemblerSettings & getSettings()
std::shared_ptr< FragmentLibrary > SharedPointer
Definition: FragmentLibrary.hpp:54
MolecularGraph.
Definition: MolecularGraph.hpp:52
Definition: FragmentAssemblerSettings.hpp:43
void setLogMessageCallback(const LogMessageCallbackFunction &func)
const LogMessageCallbackFunction & getLogMessageCallback() const
Definition of the preprocessor macro CDPL_CONFGEN_API.
void setAbortCallback(const CallbackFunction &func)
#define CDPL_CONFGEN_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
std::function< void(const std::string &)> LogMessageCallbackFunction
A generic wrapper class used to store a user-defined callback functions.
Definition: LogMessageCallbackFunction.hpp:45
void addFragmentLibrary(const FragmentLibrary::SharedPointer &lib)
ConstConformerIterator begin() const
Definition: FragmentAssembler.hpp:60
void clearFragmentLibraries()
const FragmentAssemblerSettings & getSettings() const
The namespace of the Chemical Data Processing Library.
const ConformerData & getConformer(std::size_t idx) const
const CallbackFunction & getAbortCallback() const
ConstConformerIterator getConformersEnd() const
Type definition of a generic wrapper class for storing user-defined log message callback functions.
const CallbackFunction & getTimeoutCallback() const
Definition of the class CDPL::ConfGen::FragmentAssemblerSettings.
Definition of the class CDPL::ConfGen::FragmentLibrary.
std::function< bool()> CallbackFunction
A generic wrapper class used to store a user-defined callback functions (see [FUNWRP]).
Definition: CallbackFunction.hpp:44
boost::indirect_iterator< ConformerDataArray::const_iterator, const ConformerData > ConstConformerIterator
Definition: FragmentAssembler.hpp:63
Type definition of a generic wrapper class for storing user-defined callback functions.