CDPL.ConfGen.TorsionDriver Class Reference

Inheritance diagram for CDPL.ConfGen.TorsionDriver:

Public Member Functions
None	__init__ ()
	Initializes the TorsionDriver instance.
int	getObjectID ()
	Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
TorsionDriverSettings	getSettings ()
None	clearTorsionLibraries ()
None	addTorsionLibrary (TorsionLibrary lib)
int	setup (Chem.MolecularGraph molgraph)
int	setup (Chem.MolecularGraph molgraph, Util.BitSet bond_mask)
None	clearInputCoordinates ()
None	clearInputCoordinates (int frag_idx)
None	addInputCoordinates (Math.Vector3DArray coords)
None	addInputCoordinates (Math.Vector3DArray coords, int frag_idx)
None	addInputCoordinates (ConformerData conf_data, int frag_idx)
None	setAbortCallback (CallbackFunction func)
CallbackFunction	getAbortCallback ()
None	setTimeoutCallback (CallbackFunction func)
CallbackFunction	getTimeoutCallback ()
None	setLogMessageCallback (LogMessageCallbackFunction func)
LogMessageCallbackFunction	getLogMessageCallback ()
int	generateConformers ()
int	getNumConformers ()
ConformerData	getConformer (int conf_idx)
ConformerData	__getitem__ (int conf_idx)

Properties
	objectID = property(getObjectID)
	numConformers = property(getNumConformers)
	settings = property(getSettings)
	abortCallback = property(getAbortCallback, setAbortCallback)
	timeoutCallback = property(getTimeoutCallback, setTimeoutCallback)
	logMessageCallback = property(getLogMessageCallback, setLogMessageCallback)

Member Function Documentation

getObjectID()

int CDPL.ConfGen.TorsionDriver.getObjectID

(

)

Returns the numeric identifier (ID) of the wrapped C++ class instance.

Different Python TorsionDriver instances may reference the same underlying C++ class instance. The commonly used Python expression a is not b thus cannot tell reliably whether the two TorsionDriver instances a and b reference different C++ objects. The numeric identifier returned by this method allows to correctly implement such an identity test via the simple expression a.getObjectID() != b.getObjectID().

Returns

The numeric ID of the internally referenced C++ class instance.

getSettings()

TorsionDriverSettings CDPL.ConfGen.TorsionDriver.getSettings

(

)

Returns

addTorsionLibrary()

None CDPL.ConfGen.TorsionDriver.addTorsionLibrary

(

TorsionLibrary

lib

)

Parameters

lib

setup() [1/2]

int CDPL.ConfGen.TorsionDriver.setup

(

Chem.MolecularGraph

molgraph

)

Parameters

molgraph

Returns

setup() [2/2]

int CDPL.ConfGen.TorsionDriver.setup	(	Chem.MolecularGraph	molgraph,
		Util.BitSet	bond_mask
	)

Parameters

molgraph
bond_mask

Returns

clearInputCoordinates()

None CDPL.ConfGen.TorsionDriver.clearInputCoordinates

(

int

frag_idx

)

Parameters

frag_idx

addInputCoordinates() [1/3]

None CDPL.ConfGen.TorsionDriver.addInputCoordinates

(

Math.Vector3DArray

coords

)

Parameters

coords

addInputCoordinates() [2/3]

None CDPL.ConfGen.TorsionDriver.addInputCoordinates	(	Math.Vector3DArray	coords,
		int	frag_idx
	)

Parameters

coords
frag_idx

addInputCoordinates() [3/3]

None CDPL.ConfGen.TorsionDriver.addInputCoordinates	(	ConformerData	conf_data,
		int	frag_idx
	)

Parameters

conf_data
frag_idx

setAbortCallback()

None CDPL.ConfGen.TorsionDriver.setAbortCallback

(

CallbackFunction

func

)

Parameters

func

getAbortCallback()

CallbackFunction CDPL.ConfGen.TorsionDriver.getAbortCallback

(

)

Returns

setTimeoutCallback()

None CDPL.ConfGen.TorsionDriver.setTimeoutCallback

(

CallbackFunction

func

)

Parameters

func

getTimeoutCallback()

CallbackFunction CDPL.ConfGen.TorsionDriver.getTimeoutCallback

(

)

Returns

setLogMessageCallback()

None CDPL.ConfGen.TorsionDriver.setLogMessageCallback

(

LogMessageCallbackFunction

func

)

Parameters

func

getLogMessageCallback()

LogMessageCallbackFunction CDPL.ConfGen.TorsionDriver.getLogMessageCallback

(

)

Returns

generateConformers()

int CDPL.ConfGen.TorsionDriver.generateConformers

(

)

Returns

getNumConformers()

int CDPL.ConfGen.TorsionDriver.getNumConformers

(

)

Returns

getConformer()

ConformerData CDPL.ConfGen.TorsionDriver.getConformer

(

int

conf_idx

)

Parameters

conf_idx

Returns

__getitem__()

ConformerData CDPL.ConfGen.TorsionDriver.__getitem__

(

int

conf_idx

)

Parameters

conf_idx

Returns