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Chemical Data Processing Library C++ API - Version 1.1.1
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29 #ifndef CDPL_CONFGEN_STRUCTUREGENERATOR_HPP
30 #define CDPL_CONFGEN_STRUCTUREGENERATOR_HPP
55 class ConformerGeneratorImpl;
114 typedef std::unique_ptr<ConformerGeneratorImpl> ImplementationPointer;
116 ImplementationPointer impl;
123 #endif // CDPL_CONFGEN_STRUCTUREGENERATOR_HPP
void setCoordinates(Chem::MolecularGraph &molgraph) const
const ConformerData & getCoordinates() const
void setTimeoutCallback(const CallbackFunction &func)
const LogMessageCallbackFunction & getLogMessageCallback() const
Definition: StructureGeneratorSettings.hpp:45
Definition of the class CDPL::ConfGen::StructureGeneratorSettings.
const StructureGeneratorSettings & getSettings() const
unsigned int generate(const Chem::MolecularGraph &molgraph, const Chem::MolecularGraph &fixed_substr)
const CallbackFunction & getTimeoutCallback() const
std::shared_ptr< FragmentLibrary > SharedPointer
Definition: FragmentLibrary.hpp:54
MolecularGraph.
Definition: MolecularGraph.hpp:52
unsigned int generate(const Chem::MolecularGraph &molgraph, const Chem::MolecularGraph &fixed_substr, const Math::Vector3DArray &fixed_substr_coords)
std::shared_ptr< TorsionLibrary > SharedPointer
Definition: TorsionLibrary.hpp:49
void addFragmentLibrary(const FragmentLibrary::SharedPointer &lib)
Definition of the preprocessor macro CDPL_CONFGEN_API.
void clearFragmentLibraries()
#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 setAbortCallback(const CallbackFunction &func)
StructureGeneratorSettings & getSettings()
unsigned int generate(const Chem::MolecularGraph &molgraph)
The namespace of the Chemical Data Processing Library.
void clearTorsionLibraries()
void setLogMessageCallback(const LogMessageCallbackFunction &func)
void addTorsionLibrary(const TorsionLibrary::SharedPointer &lib)
Type definition of a generic wrapper class for storing user-defined log message callback functions.
const CallbackFunction & getAbortCallback() const
Definition of the class CDPL::ConfGen::TorsionLibrary.
Definition: StructureGenerator.hpp:58
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
Type definition of a generic wrapper class for storing user-defined callback functions.