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Chemical Data Processing Library C++ API - Version 1.1.1
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29 #ifndef CDPL_CONFGEN_TORSIONDRIVER_HPP
30 #define CDPL_CONFGEN_TORSIONDRIVER_HPP
35 #include <boost/iterator/indirect_iterator.hpp>
59 class TorsionDriverImpl;
66 typedef boost::indirect_iterator<ConformerDataArray::const_iterator, ConformerData>
ConformerIterator;
136 typedef std::unique_ptr<TorsionDriverImpl> ImplementationPointer;
138 ImplementationPointer impl;
143 #endif // CDPL_CONFGEN_TORSIONDRIVER_HPP
boost::indirect_iterator< ConformerDataArray::const_iterator, ConformerData > ConformerIterator
Definition: TorsionDriver.hpp:66
std::size_t getNumFragments() const
void addInputCoordinates(const Math::Vector3DArray &coords, std::size_t frag_idx)
ConformerIterator getConformersBegin()
const CallbackFunction & getAbortCallback() const
Definition of the class CDPL::ConfGen::TorsionDriverSettings.
boost::indirect_iterator< ConformerDataArray::const_iterator, const ConformerData > ConstConformerIterator
Definition: TorsionDriver.hpp:65
void setTimeoutCallback(const CallbackFunction &func)
const CallbackFunction & getTimeoutCallback() const
boost::dynamic_bitset BitSet
A dynamic bitset class.
Definition: BitSet.hpp:46
TorsionDriverSettings & getSettings()
void clearInputCoordinates(std::size_t frag_idx)
Fragment.
Definition: Fragment.hpp:52
ConstConformerIterator end() const
MolecularGraph.
Definition: MolecularGraph.hpp:52
Definition of the type CDPL::Util::BitSet.
const TorsionDriverSettings & getSettings() const
std::size_t getNumConformers() const
std::shared_ptr< TorsionLibrary > SharedPointer
Definition: TorsionLibrary.hpp:49
ConstConformerIterator getConformersBegin() const
Definition: TorsionDriverSettings.hpp:44
void addTorsionLibrary(const TorsionLibrary::SharedPointer &lib)
const Chem::Fragment & getFragment(std::size_t idx) const
unsigned int setup(const Chem::MolecularGraph &molgraph)
void addInputCoordinates(const ConformerData::SharedPointer &conf_data, std::size_t frag_idx)
const LogMessageCallbackFunction & getLogMessageCallback() const
void clearInputCoordinates()
Definition of the preprocessor macro CDPL_CONFGEN_API.
void addInputCoordinates(const Math::Vector3DArray &coords)
ConstConformerIterator getConformersEnd() const
#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)
ConformerData & getConformer(std::size_t idx)
unsigned int setup(const Chem::MolecularGraph &molgraph, const Util::BitSet &bond_mask)
The namespace of the Chemical Data Processing Library.
void clearTorsionLibraries()
const ConformerData & getConformer(std::size_t idx) const
void addInputCoordinates(const ConformerData &conf_data, std::size_t frag_idx)
Type definition of a generic wrapper class for storing user-defined log message callback functions.
void setLogMessageCallback(const LogMessageCallbackFunction &func)
Definition of the class CDPL::ConfGen::TorsionLibrary.
Definition: TorsionDriver.hpp:62
std::function< bool()> CallbackFunction
A generic wrapper class used to store a user-defined callback functions (see [FUNWRP]).
Definition: CallbackFunction.hpp:44
ConformerIterator getConformersEnd()
unsigned int generateConformers()
Type definition of a generic wrapper class for storing user-defined callback functions.
ConstConformerIterator begin() const
ConformerIterator begin()