Chemical Data Processing Library Python API - Version 1.1.1
Public Member Functions | Static Public Attributes | Properties | List of all members
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
scoreThe 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
funcThe 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
scoreThe BuriednessScore instance to copy.
Returns
self

◆ __call__()

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