CDPL.GRAIL.AtomDensityGridCalculator Class Reference

AtomDensityGridCalculator. More...

Inheritance diagram for CDPL.GRAIL.AtomDensityGridCalculator:

Public Member Functions
None	__init__ ()
	Initializes the AtomDensityGridCalculator instance.
None	__init__ (Chem.DoubleVector3D2AtomFunctor func)
	Initializes the AtomDensityGridCalculator instance. More...
None	__init__ (Chem.DoubleVector3D2AtomFunctor density_func, Math.DoubleDVectorFunctor comb_func)
	Initializes the AtomDensityGridCalculator instance. More...
None	__init__ (AtomDensityGridCalculator calc)
	Initializes a copy of the AtomDensityGridCalculator instance calc. More...
int	getObjectID ()
	Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
AtomDensityGridCalculator	assign (AtomDensityGridCalculator calc)
	Replaces the current state of self with a copy of the state of the AtomDensityGridCalculator instance calc. More...
None	setDistanceCutoff (float dist)
float	getDistanceCutoff ()
Chem.DoubleVector3D2AtomFunctor	getDensityFunction ()
None	setDensityFunction (Chem.DoubleVector3D2AtomFunctor func)
None	setDensityCombinationFunction (Math.DoubleDVectorFunctor func)
Math.DoubleDVectorFunctor	getDensityCombinationFunction ()
None	setAtom3DCoordinatesFunction (Chem.Atom3DCoordinatesFunction func)
	Specifies a function for the retrieval of atom 3D-coordinates for grid calculation. More...
Chem.Atom3DCoordinatesFunction	getAtom3DCoordinatesFunction ()
None	calculate (Chem.AtomContainer atoms, Grid.DSpatialGrid grid)

Properties
	objectID = property(getObjectID)
	distanceCutoff = property(getDistanceCutoff, setDistanceCutoff)
	densityFunction = property(getDensityFunction, setDensityFunction)
	densityCombFunction = property(getDensityCombinationFunction, setDensityCombinationFunction)
	atomCoordsFunction = property(getAtom3DCoordinatesFunction, setAtom3DCoordinatesFunction)

Detailed Description

AtomDensityGridCalculator.

Constructor & Destructor Documentation

__init__() [1/3]

None CDPL.GRAIL.AtomDensityGridCalculator.__init__

(

Chem.DoubleVector3D2AtomFunctor

func

)

Initializes the AtomDensityGridCalculator instance.

Parameters

func

__init__() [2/3]

None CDPL.GRAIL.AtomDensityGridCalculator.__init__	(	Chem.DoubleVector3D2AtomFunctor	density_func,
		Math.DoubleDVectorFunctor	comb_func
	)

Initializes the AtomDensityGridCalculator instance.

Parameters

density_func
comb_func

__init__() [3/3]

None CDPL.GRAIL.AtomDensityGridCalculator.__init__

(

AtomDensityGridCalculator

calc

)

Initializes a copy of the AtomDensityGridCalculator instance calc.

Parameters

calc	The AtomDensityGridCalculator instance to copy.

Member Function Documentation

getObjectID()

int CDPL.GRAIL.AtomDensityGridCalculator.getObjectID

(

)

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

Different Python AtomDensityGridCalculator 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 AtomDensityGridCalculator 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()

AtomDensityGridCalculator CDPL.GRAIL.AtomDensityGridCalculator.assign

(

AtomDensityGridCalculator

calc

)

Replaces the current state of self with a copy of the state of the AtomDensityGridCalculator instance calc.

Parameters

calc	The AtomDensityGridCalculator instance to copy.

Returns

self

setDistanceCutoff()

None CDPL.GRAIL.AtomDensityGridCalculator.setDistanceCutoff

(

float

dist

)

Parameters

dist

getDistanceCutoff()

float CDPL.GRAIL.AtomDensityGridCalculator.getDistanceCutoff

(

)

Returns

getDensityFunction()

Chem.DoubleVector3D2AtomFunctor CDPL.GRAIL.AtomDensityGridCalculator.getDensityFunction

(

)

Returns

setDensityFunction()

None CDPL.GRAIL.AtomDensityGridCalculator.setDensityFunction

(

Chem.DoubleVector3D2AtomFunctor

func

)

Parameters

func

setDensityCombinationFunction()

None CDPL.GRAIL.AtomDensityGridCalculator.setDensityCombinationFunction

(

Math.DoubleDVectorFunctor

func

)

Parameters

func

getDensityCombinationFunction()

Math.DoubleDVectorFunctor CDPL.GRAIL.AtomDensityGridCalculator.getDensityCombinationFunction

(

)

Returns

setAtom3DCoordinatesFunction()

None CDPL.GRAIL.AtomDensityGridCalculator.setAtom3DCoordinatesFunction

(

Chem.Atom3DCoordinatesFunction

func

)

Specifies a function for the retrieval of atom 3D-coordinates for grid calculation.

Parameters

func	The atom 3D-coordinates function.

getAtom3DCoordinatesFunction()

Chem.Atom3DCoordinatesFunction CDPL.GRAIL.AtomDensityGridCalculator.getAtom3DCoordinatesFunction

(

)

Returns

calculate()

None CDPL.GRAIL.AtomDensityGridCalculator.calculate	(	Chem.AtomContainer	atoms,
		Grid.DSpatialGrid	grid
	)

Parameters

atoms
grid