CDPL.GRAIL.BuriednessGridCalculator Class Reference

BuriednessGridCalculator. More...

Inheritance diagram for CDPL.GRAIL.BuriednessGridCalculator:

Public Member Functions
None	__init__ ()
	Initializes the BuriednessGridCalculator instance.
None	__init__ (BuriednessGridCalculator calc)
	Initializes a copy of the BuriednessGridCalculator instance calc. More...
int	getObjectID ()
	Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
BuriednessGridCalculator	assign (BuriednessGridCalculator calc)
	Replaces the current state of self with a copy of the state of the BuriednessGridCalculator instance calc. More...
None	setMinVdWSurfaceDistance (float dist)
float	getMinVdWSurfaceDistance ()
None	setProbeRadius (float radius)
float	getProbeRadius ()
None	setNumTestRays (int num_rays)
int	getNumTestRays ()
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)
	probeRadius = property(getProbeRadius, setProbeRadius)
	minVdWSurfaceDistance = property(getMinVdWSurfaceDistance, setMinVdWSurfaceDistance)
	numTestRays = property(getNumTestRays, setNumTestRays)
	atom3DCoordinatesFunction = property(getAtom3DCoordinatesFunction, setAtom3DCoordinatesFunction)

Detailed Description

BuriednessGridCalculator.

Constructor & Destructor Documentation

__init__()

None CDPL.GRAIL.BuriednessGridCalculator.__init__

(

BuriednessGridCalculator

calc

)

Initializes a copy of the BuriednessGridCalculator instance calc.

Parameters

calc	The BuriednessGridCalculator instance to copy.

Member Function Documentation

getObjectID()

int CDPL.GRAIL.BuriednessGridCalculator.getObjectID

(

)

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

Different Python BuriednessGridCalculator 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 BuriednessGridCalculator 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()

BuriednessGridCalculator CDPL.GRAIL.BuriednessGridCalculator.assign

(

BuriednessGridCalculator

calc

)

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

Parameters

calc	The BuriednessGridCalculator instance to copy.

Returns

self

setMinVdWSurfaceDistance()

None CDPL.GRAIL.BuriednessGridCalculator.setMinVdWSurfaceDistance

(

float

dist

)

Parameters

dist

getMinVdWSurfaceDistance()

float CDPL.GRAIL.BuriednessGridCalculator.getMinVdWSurfaceDistance

(

)

Returns

setProbeRadius()

None CDPL.GRAIL.BuriednessGridCalculator.setProbeRadius

(

float

radius

)

Parameters

radius

getProbeRadius()

float CDPL.GRAIL.BuriednessGridCalculator.getProbeRadius

(

)

Returns

setNumTestRays()

None CDPL.GRAIL.BuriednessGridCalculator.setNumTestRays

(

int

num_rays

)

Parameters

num_rays

getNumTestRays()

int CDPL.GRAIL.BuriednessGridCalculator.getNumTestRays

(

)

Returns

setAtom3DCoordinatesFunction()

None CDPL.GRAIL.BuriednessGridCalculator.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.BuriednessGridCalculator.getAtom3DCoordinatesFunction

(

)

Returns

calculate()

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

Parameters

atoms
grid