CDPL::ConfGen::TorsionDriver Class Reference

#include <TorsionDriver.hpp>

Public Types
typedef boost::indirect_iterator< ConformerDataArray::const_iterator, const ConformerData >	ConstConformerIterator
typedef boost::indirect_iterator< ConformerDataArray::const_iterator, ConformerData >	ConformerIterator

Public Member Functions
	TorsionDriver ()
	TorsionDriver (const TorsionDriver &)=delete
	~TorsionDriver ()
TorsionDriver &	operator= (const TorsionDriver &)=delete
const TorsionDriverSettings &	getSettings () const
TorsionDriverSettings &	getSettings ()
void	clearTorsionLibraries ()
void	addTorsionLibrary (const TorsionLibrary::SharedPointer &lib)
void	setAbortCallback (const CallbackFunction &func)
const CallbackFunction &	getAbortCallback () const
void	setTimeoutCallback (const CallbackFunction &func)
const CallbackFunction &	getTimeoutCallback () const
void	setLogMessageCallback (const LogMessageCallbackFunction &func)
const LogMessageCallbackFunction &	getLogMessageCallback () 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::Fragment &	getFragment (std::size_t idx) const
unsigned int	generateConformers ()
std::size_t	getNumConformers () const
const ConformerData &	getConformer (std::size_t idx) const
ConformerData &	getConformer (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() [1/2]

CDPL::ConfGen::TorsionDriver::TorsionDriver

(

)

TorsionDriver() [2/2]

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

delete

~TorsionDriver()

CDPL::ConfGen::TorsionDriver::~TorsionDriver

(

)

Member Function Documentation

operator=()

TorsionDriver& CDPL::ConfGen::TorsionDriver::operator= ( const TorsionDriver &  )

delete

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

(

)

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

• TorsionDriver.hpp