Chemical Data Processing Library Python API - Version 1.1.1
Public Member Functions | Properties | List of all members
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
calcThe 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
calcThe 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
funcThe 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