Chemical Data Processing Library C++ API - Version 1.1.1
Public Types | Public Member Functions | List of all members
CDPL::ConfGen::TorsionDriver Class Reference

#include <TorsionDriver.hpp>

Public Types

typedef boost::indirect_iterator< ConformerDataArray::const_iterator, const ConformerDataConstConformerIterator
 
typedef boost::indirect_iterator< ConformerDataArray::const_iterator, ConformerDataConformerIterator
 

Public Member Functions

 TorsionDriver ()
 
 ~TorsionDriver ()
 
const TorsionDriverSettingsgetSettings () const
 
TorsionDriverSettingsgetSettings ()
 
void clearTorsionLibraries ()
 
void addTorsionLibrary (const TorsionLibrary::SharedPointer &lib)
 
void setAbortCallback (const CallbackFunction &func)
 
const CallbackFunctiongetAbortCallback () const
 
void setTimeoutCallback (const CallbackFunction &func)
 
const CallbackFunctiongetTimeoutCallback () const
 
void setLogMessageCallback (const LogMessageCallbackFunction &func)
 
const LogMessageCallbackFunctiongetLogMessageCallback () const
 
unsigned int setup (const Chem::MolecularGraph &molgraph)
 
unsigned int setup (const Chem::MolecularGraph &molgraph, const Util::BitSet &bond_mask)
 
void clearInputCoordinates ()
 
void clearInputCoordinates (std::size_t frag_idx)
 
void addInputCoordinates (const Math::Vector3DArray &coords)
 
void addInputCoordinates (const Math::Vector3DArray &coords, std::size_t frag_idx)
 
void addInputCoordinates (const ConformerData &conf_data, std::size_t frag_idx)
 
void addInputCoordinates (const ConformerData::SharedPointer &conf_data, std::size_t frag_idx)
 
std::size_t getNumFragments () const
 
const Chem::FragmentgetFragment (std::size_t idx) const
 
unsigned int generateConformers ()
 
std::size_t getNumConformers () const
 
const ConformerDatagetConformer (std::size_t idx) const
 
ConformerDatagetConformer (std::size_t idx)
 
ConstConformerIterator getConformersBegin () const
 
ConstConformerIterator getConformersEnd () const
 
ConformerIterator getConformersBegin ()
 
ConformerIterator getConformersEnd ()
 
ConstConformerIterator begin () const
 
ConstConformerIterator end () const
 
ConformerIterator begin ()
 
ConformerIterator end ()
 

Member Typedef Documentation

◆ ConstConformerIterator

typedef boost::indirect_iterator<ConformerDataArray::const_iterator, const ConformerData> CDPL::ConfGen::TorsionDriver::ConstConformerIterator

◆ ConformerIterator

typedef boost::indirect_iterator<ConformerDataArray::const_iterator, ConformerData> CDPL::ConfGen::TorsionDriver::ConformerIterator

Constructor & Destructor Documentation

◆ TorsionDriver()

CDPL::ConfGen::TorsionDriver::TorsionDriver ( )

◆ ~TorsionDriver()

CDPL::ConfGen::TorsionDriver::~TorsionDriver ( )

Member Function Documentation

◆ getSettings() [1/2]

const TorsionDriverSettings& CDPL::ConfGen::TorsionDriver::getSettings ( ) const

◆ getSettings() [2/2]

TorsionDriverSettings& CDPL::ConfGen::TorsionDriver::getSettings ( )

◆ clearTorsionLibraries()

void CDPL::ConfGen::TorsionDriver::clearTorsionLibraries ( )

◆ addTorsionLibrary()

void CDPL::ConfGen::TorsionDriver::addTorsionLibrary ( const TorsionLibrary::SharedPointer lib)

◆ setAbortCallback()

void CDPL::ConfGen::TorsionDriver::setAbortCallback ( const CallbackFunction func)

◆ getAbortCallback()

const CallbackFunction& CDPL::ConfGen::TorsionDriver::getAbortCallback ( ) const

◆ setTimeoutCallback()

void CDPL::ConfGen::TorsionDriver::setTimeoutCallback ( const CallbackFunction func)

◆ getTimeoutCallback()

const CallbackFunction& CDPL::ConfGen::TorsionDriver::getTimeoutCallback ( ) const

◆ setLogMessageCallback()

void CDPL::ConfGen::TorsionDriver::setLogMessageCallback ( const LogMessageCallbackFunction func)

◆ getLogMessageCallback()

const LogMessageCallbackFunction& CDPL::ConfGen::TorsionDriver::getLogMessageCallback ( ) const

◆ setup() [1/2]

unsigned int CDPL::ConfGen::TorsionDriver::setup ( const Chem::MolecularGraph molgraph)

◆ setup() [2/2]

unsigned int CDPL::ConfGen::TorsionDriver::setup ( const Chem::MolecularGraph molgraph,
const Util::BitSet bond_mask 
)

◆ clearInputCoordinates() [1/2]

void CDPL::ConfGen::TorsionDriver::clearInputCoordinates ( )

◆ clearInputCoordinates() [2/2]

void CDPL::ConfGen::TorsionDriver::clearInputCoordinates ( std::size_t  frag_idx)

◆ addInputCoordinates() [1/4]

void CDPL::ConfGen::TorsionDriver::addInputCoordinates ( const Math::Vector3DArray coords)

◆ addInputCoordinates() [2/4]

void CDPL::ConfGen::TorsionDriver::addInputCoordinates ( const Math::Vector3DArray coords,
std::size_t  frag_idx 
)

◆ addInputCoordinates() [3/4]

void CDPL::ConfGen::TorsionDriver::addInputCoordinates ( const ConformerData conf_data,
std::size_t  frag_idx 
)

◆ addInputCoordinates() [4/4]

void CDPL::ConfGen::TorsionDriver::addInputCoordinates ( const ConformerData::SharedPointer conf_data,
std::size_t  frag_idx 
)

◆ getNumFragments()

std::size_t CDPL::ConfGen::TorsionDriver::getNumFragments ( ) const

◆ getFragment()

const Chem::Fragment& CDPL::ConfGen::TorsionDriver::getFragment ( std::size_t  idx) const

◆ generateConformers()

unsigned int CDPL::ConfGen::TorsionDriver::generateConformers ( )

◆ getNumConformers()

std::size_t CDPL::ConfGen::TorsionDriver::getNumConformers ( ) const

◆ getConformer() [1/2]

const ConformerData& CDPL::ConfGen::TorsionDriver::getConformer ( std::size_t  idx) const

◆ getConformer() [2/2]

ConformerData& CDPL::ConfGen::TorsionDriver::getConformer ( std::size_t  idx)

◆ getConformersBegin() [1/2]

ConstConformerIterator CDPL::ConfGen::TorsionDriver::getConformersBegin ( ) const

◆ getConformersEnd() [1/2]

ConstConformerIterator CDPL::ConfGen::TorsionDriver::getConformersEnd ( ) const

◆ getConformersBegin() [2/2]

ConformerIterator CDPL::ConfGen::TorsionDriver::getConformersBegin ( )

◆ getConformersEnd() [2/2]

ConformerIterator CDPL::ConfGen::TorsionDriver::getConformersEnd ( )

◆ begin() [1/2]

ConstConformerIterator CDPL::ConfGen::TorsionDriver::begin ( ) const

◆ end() [1/2]

ConstConformerIterator CDPL::ConfGen::TorsionDriver::end ( ) const

◆ begin() [2/2]

ConformerIterator CDPL::ConfGen::TorsionDriver::begin ( )

◆ end() [2/2]

ConformerIterator CDPL::ConfGen::TorsionDriver::end ( )

The documentation for this class was generated from the following file: