CDPL.GRAIL.BuriednessScore Class Reference

BuriednessScore. More...

Inheritance diagram for CDPL.GRAIL.BuriednessScore:

Public Member Functions
None	__init__ (BuriednessScore score)
	Initializes a copy of the BuriednessScore instance score. More...
None	__init__ (float probe_radius=8.0, float min_vdw_surf_dist=1.0, float num_test_rays=200)
	Initializes the BuriednessScore instance. More...
int	getObjectID ()
	Returns the numeric identifier (ID) of the wrapped C++ class instance. 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 buriedness calculation. More...
Chem.Atom3DCoordinatesFunction	getAtom3DCoordinatesFunction ()
BuriednessScore	assign (BuriednessScore score)
	Replaces the current state of self with a copy of the state of the BuriednessScore instance score. More...
float	__call__ (Math.Vector3D pos, Chem.AtomContainer atoms)

Static Public Attributes
int	DEF_NUM_TEST_RAYS = 200
float	DEF_PROBE_RADIUS = 8.0

Properties
	objectID = property(getObjectID)
	probeRadius = property(getProbeRadius, setProbeRadius)
	minVdWSurfaceDistance = property(getMinVdWSurfaceDistance, setMinVdWSurfaceDistance)
	numTestRays = property(getNumTestRays, setNumTestRays)
	atomCoordsFunction = property(getAtom3DCoordinatesFunction, setAtom3DCoordinatesFunction)

Detailed Description

BuriednessScore.

Constructor & Destructor Documentation

__init__() [1/2]

None CDPL.GRAIL.BuriednessScore.__init__

(

BuriednessScore

score

)

Initializes a copy of the BuriednessScore instance score.

Parameters

score

The BuriednessScore instance to copy.

__init__() [2/2]

None CDPL.GRAIL.BuriednessScore.__init__	(	float	probe_radius = 8.0,
		float	min_vdw_surf_dist = 1.0,
		float	num_test_rays = 200
	)

Initializes the BuriednessScore instance.

Parameters

probe_radius
min_vdw_surf_dist
num_test_rays

Member Function Documentation

getObjectID()

int CDPL.GRAIL.BuriednessScore.getObjectID

(

)

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

Different Python BuriednessScore 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 BuriednessScore 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.

setMinVdWSurfaceDistance()

None CDPL.GRAIL.BuriednessScore.setMinVdWSurfaceDistance

(

float

dist

)

Parameters

dist

getMinVdWSurfaceDistance()

float CDPL.GRAIL.BuriednessScore.getMinVdWSurfaceDistance

(

)

Returns

setProbeRadius()

None CDPL.GRAIL.BuriednessScore.setProbeRadius

(

float

radius

)

Parameters

radius

getProbeRadius()

float CDPL.GRAIL.BuriednessScore.getProbeRadius

(

)

Returns

setNumTestRays()

None CDPL.GRAIL.BuriednessScore.setNumTestRays

(

int

num_rays

)

Parameters

num_rays

getNumTestRays()

int CDPL.GRAIL.BuriednessScore.getNumTestRays

(

)

Returns

setAtom3DCoordinatesFunction()

None CDPL.GRAIL.BuriednessScore.setAtom3DCoordinatesFunction

(

Chem.Atom3DCoordinatesFunction

func

)

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

Parameters

func	The atom 3D-coordinates function.

getAtom3DCoordinatesFunction()

Chem.Atom3DCoordinatesFunction CDPL.GRAIL.BuriednessScore.getAtom3DCoordinatesFunction

(

)

Returns

assign()

BuriednessScore CDPL.GRAIL.BuriednessScore.assign

(

BuriednessScore

score

)

Replaces the current state of self with a copy of the state of the BuriednessScore instance score.

Parameters

score

The BuriednessScore instance to copy.

Returns

self

__call__()

float CDPL.GRAIL.BuriednessScore.__call__	(	Math.Vector3D	pos,
		Chem.AtomContainer	atoms
	)

Parameters

pos
atoms

Returns