CDPL.ConfGen.DGStructureGenerator Class Reference

Inheritance diagram for CDPL.ConfGen.DGStructureGenerator:

Public Member Functions
None	__init__ ()
	Initializes the DGStructureGenerator instance.
None	__init__ (DGStructureGenerator gen)
	Initializes a copy of the DGStructureGenerator instance gen. More...
int	getObjectID ()
	Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
DGStructureGenerator	assign (DGStructureGenerator gen)
	Replaces the current state of self with a copy of the state of the DGStructureGenerator instance gen. More...
Util.BitSet	getExcludedHydrogenMask ()
None	setup (Chem.MolecularGraph molgraph)
None	setup (Chem.MolecularGraph molgraph, ForceField.MMFF94InteractionData ia_data)
bool	generate (Math.Vector3DArray coords)
int	getNumAtomStereoCenters ()
int	getNumBondStereoCenters ()
bool	checkAtomConfigurations (Math.Vector3DArray coords)
bool	checkBondConfigurations (Math.Vector3DArray coords)
DGStructureGeneratorSettings	getSettings ()
DGConstraintGenerator	getConstraintGenerator ()

Properties
	objectID = property(getObjectID)
	numAtomStereoCenters = property(getNumAtomStereoCenters)
	numBondStereoCenters = property(getNumBondStereoCenters)
	settings = property(getSettings)
	constraintGenerator = property(getConstraintGenerator)
	exclHydrogenMask = property(getExcludedHydrogenMask)

Constructor & Destructor Documentation

__init__()

None CDPL.ConfGen.DGStructureGenerator.__init__

(

DGStructureGenerator

gen

)

Initializes a copy of the DGStructureGenerator instance gen.

Parameters

gen	The DGStructureGenerator instance to copy.

Member Function Documentation

getObjectID()

int CDPL.ConfGen.DGStructureGenerator.getObjectID

(

)

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

Different Python DGStructureGenerator 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 DGStructureGenerator 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.

assign()

DGStructureGenerator CDPL.ConfGen.DGStructureGenerator.assign

(

DGStructureGenerator

gen

)

Replaces the current state of self with a copy of the state of the DGStructureGenerator instance gen.

Parameters

gen	The DGStructureGenerator instance to copy.

Returns

self

getExcludedHydrogenMask()

Util.BitSet CDPL.ConfGen.DGStructureGenerator.getExcludedHydrogenMask

(

)

Returns

setup() [1/2]

None CDPL.ConfGen.DGStructureGenerator.setup

(

Chem.MolecularGraph

molgraph

)

Parameters

molgraph

setup() [2/2]

None CDPL.ConfGen.DGStructureGenerator.setup	(	Chem.MolecularGraph	molgraph,
		ForceField.MMFF94InteractionData	ia_data
	)

Parameters

molgraph
ia_data

generate()

bool CDPL.ConfGen.DGStructureGenerator.generate

(

Math.Vector3DArray

coords

)

Parameters

coords

Returns

getNumAtomStereoCenters()

int CDPL.ConfGen.DGStructureGenerator.getNumAtomStereoCenters

(

)

Returns

getNumBondStereoCenters()

int CDPL.ConfGen.DGStructureGenerator.getNumBondStereoCenters

(

)

Returns

checkAtomConfigurations()

bool CDPL.ConfGen.DGStructureGenerator.checkAtomConfigurations

(

Math.Vector3DArray

coords

)

Parameters

coords

Returns

checkBondConfigurations()

bool CDPL.ConfGen.DGStructureGenerator.checkBondConfigurations

(

Math.Vector3DArray

coords

)

Parameters

coords

Returns

getSettings()

DGStructureGeneratorSettings CDPL.ConfGen.DGStructureGenerator.getSettings

(

)

Returns

getConstraintGenerator()

DGConstraintGenerator CDPL.ConfGen.DGStructureGenerator.getConstraintGenerator

(

)

Returns