CDPL.ConfGen.RMSDConformerSelector Class Reference

Inheritance diagram for CDPL.ConfGen.RMSDConformerSelector:

Public Member Functions
None	__init__ ()
	Initializes the RMSDConformerSelector instance.
int	getObjectID ()
	Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
None	setMinRMSD (float min_rmsd)
float	getMinRMSD ()
None	setAbortCallback (CallbackFunction func)
CallbackFunction	getAbortCallback ()
int	getNumSymmetryMappings ()
None	setMaxNumSymmetryMappings (int max_num)
int	getMaxNumSymmetryMappings ()
None	setup (Chem.MolecularGraph molgraph, Util.BitSet atom_mask, Util.BitSet stable_config_atom_mask, Math.Vector3DArray coords)
None	setup (Chem.MolecularGraph molgraph, Util.BitSet atom_mask)
bool	selected (Math.Vector3DArray conf_coords)

Static Public Attributes
int	DEF_MAX_NUM_SYMMETRY_MAPPINGS = 32768

Properties
	objectID = property(getObjectID)
	abortCallback = property(getAbortCallback, setAbortCallback)
	numSymmetryMappings = property(getNumSymmetryMappings)
	maxNumSymmetryMappings = property(getMaxNumSymmetryMappings, setMaxNumSymmetryMappings)
	minRMSD = property(getMinRMSD, setMinRMSD)

Member Function Documentation

getObjectID()

int CDPL.ConfGen.RMSDConformerSelector.getObjectID

(

)

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

Different Python RMSDConformerSelector 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 RMSDConformerSelector 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.

setMinRMSD()

None CDPL.ConfGen.RMSDConformerSelector.setMinRMSD

(

float

min_rmsd

)

Parameters

min_rmsd

getMinRMSD()

float CDPL.ConfGen.RMSDConformerSelector.getMinRMSD

(

)

Returns

setAbortCallback()

None CDPL.ConfGen.RMSDConformerSelector.setAbortCallback

(

CallbackFunction

func

)

Parameters

func

getAbortCallback()

CallbackFunction CDPL.ConfGen.RMSDConformerSelector.getAbortCallback

(

)

Returns

getNumSymmetryMappings()

int CDPL.ConfGen.RMSDConformerSelector.getNumSymmetryMappings

(

)

Returns

setMaxNumSymmetryMappings()

None CDPL.ConfGen.RMSDConformerSelector.setMaxNumSymmetryMappings

(

int

max_num

)

Parameters

max_num

getMaxNumSymmetryMappings()

int CDPL.ConfGen.RMSDConformerSelector.getMaxNumSymmetryMappings

(

)

Returns

setup() [1/2]

None CDPL.ConfGen.RMSDConformerSelector.setup	(	Chem.MolecularGraph	molgraph,
		Util.BitSet	atom_mask,
		Util.BitSet	stable_config_atom_mask,
		Math.Vector3DArray	coords
	)

Parameters

molgraph
atom_mask
stable_config_atom_mask
coords

setup() [2/2]

None CDPL.ConfGen.RMSDConformerSelector.setup	(	Chem.MolecularGraph	molgraph,
		Util.BitSet	atom_mask
	)

Parameters

molgraph
atom_mask

selected()

bool CDPL.ConfGen.RMSDConformerSelector.selected

(

Math.Vector3DArray

conf_coords

)

Parameters

conf_coords

Returns