CDPL.GRAIL.GeneralizedBellAtomDensity Class Reference

Functor for the evaluation of the generalized-bell atom density contribution of an atom at a query position. More...

Inheritance diagram for CDPL.GRAIL.GeneralizedBellAtomDensity:

Public Member Functions
None	__init__ (GeneralizedBellAtomDensity func)
	Initializes a copy of the GeneralizedBellAtomDensity instance func. More...
None	__init__ (float probe_radius=0.0, float rad_scaling_factor=1.0)
	Constructs a GeneralizedBellAtomDensity instance with the given configuration. More...
int	getObjectID ()
	Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
float	getProbeRadius ()
	Returns the currently configured probe sphere radius. More...
float	getRadiusScalingFactor ()
	Returns the currently configured Van der Waals radius scaling factor. More...
GeneralizedBellAtomDensity	assign (GeneralizedBellAtomDensity func)
	Replaces the current state of self with a copy of the state of the GeneralizedBellAtomDensity instance func. More...
float	__call__ (Math.Vector3D pos, Math.Vector3D atom_pos, Chem.Atom atom)
	Evaluates the atom density contribution of atom at the query position pos. More...

Static Public Attributes
float	DEF_RADIUS_SCALING_FACTOR = 1.0
	Default scaling factor applied to atom Van der Waals radii.
float	DEF_PROBE_RADIUS = 0.0
	Default probe sphere radius.

Properties
	objectID = property(getObjectID)
	probeRadius = property(getProbeRadius)
	radiusScalingFactor = property(getRadiusScalingFactor)

Detailed Description

Functor for the evaluation of the generalized-bell atom density contribution of an atom at a query position.

The density falls off with distance from the atom according to a generalized bell function parameterized by the atom's Van der Waals radius (scaled by a configurable factor) and the radius of a probe sphere.

Constructor & Destructor Documentation

__init__() [1/2]

None CDPL.GRAIL.GeneralizedBellAtomDensity.__init__

(

GeneralizedBellAtomDensity

func

)

Initializes a copy of the GeneralizedBellAtomDensity instance func.

Parameters

func	The GeneralizedBellAtomDensity instance to copy.

__init__() [2/2]

None CDPL.GRAIL.GeneralizedBellAtomDensity.__init__	(	float	probe_radius = 0.0,
		float	rad_scaling_factor = 1.0
	)

Constructs a GeneralizedBellAtomDensity instance with the given configuration.

Parameters

probe_radius	The probe sphere radius.
rad_scaling_factor	The scaling factor applied to atom Van der Waals radii.

Member Function Documentation

getObjectID()

int CDPL.GRAIL.GeneralizedBellAtomDensity.getObjectID

(

)

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

Different Python GeneralizedBellAtomDensity 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 GeneralizedBellAtomDensity 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.

getProbeRadius()

float CDPL.GRAIL.GeneralizedBellAtomDensity.getProbeRadius

(

)

Returns the currently configured probe sphere radius.

Returns

The configured probe sphere radius.

getRadiusScalingFactor()

float CDPL.GRAIL.GeneralizedBellAtomDensity.getRadiusScalingFactor

(

)

Returns the currently configured Van der Waals radius scaling factor.

Returns

The configured scaling factor.

assign()

GeneralizedBellAtomDensity CDPL.GRAIL.GeneralizedBellAtomDensity.assign

(

GeneralizedBellAtomDensity

func

)

Replaces the current state of self with a copy of the state of the GeneralizedBellAtomDensity instance func.

Parameters

func	The GeneralizedBellAtomDensity instance to copy.

Returns

self

__call__()

float CDPL.GRAIL.GeneralizedBellAtomDensity.__call__	(	Math.Vector3D	pos,
		Math.Vector3D	atom_pos,
		Chem.Atom	atom
	)

Evaluates the atom density contribution of atom at the query position pos.

Parameters

pos	The 3D query position.
atom_pos	The 3D position of atom.
atom	The atom whose density contribution is evaluated.

Returns

The calculated atom density value.