Chemical Data Processing Library Python API - Version 1.1.1
Public Member Functions | Properties | List of all members
CDPL.GRAIL.AtomDensityGridCalculator Class Reference

AtomDensityGridCalculator. More...

+ Inheritance diagram for CDPL.GRAIL.AtomDensityGridCalculator:

Public Member Functions

None __init__ ()
 Initializes the AtomDensityGridCalculator instance.
 
None __init__ (Chem.DoubleVector3D2AtomFunctor func)
 Initializes the AtomDensityGridCalculator instance. More...
 
None __init__ (Chem.DoubleVector3D2AtomFunctor density_func, Math.DoubleDVectorFunctor comb_func)
 Initializes the AtomDensityGridCalculator instance. More...
 
None __init__ (AtomDensityGridCalculator calc)
 Initializes a copy of the AtomDensityGridCalculator instance calc. More...
 
int getObjectID ()
 Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
 
AtomDensityGridCalculator assign (AtomDensityGridCalculator calc)
 Replaces the current state of self with a copy of the state of the AtomDensityGridCalculator instance calc. More...
 
None setDistanceCutoff (float dist)
 
float getDistanceCutoff ()
 
Chem.DoubleVector3D2AtomFunctor getDensityFunction ()
 
None setDensityFunction (Chem.DoubleVector3D2AtomFunctor func)
 
None setDensityCombinationFunction (Math.DoubleDVectorFunctor func)
 
Math.DoubleDVectorFunctor getDensityCombinationFunction ()
 
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)
 
 distanceCutoff = property(getDistanceCutoff, setDistanceCutoff)
 
 densityFunction = property(getDensityFunction, setDensityFunction)
 
 densityCombFunction = property(getDensityCombinationFunction, setDensityCombinationFunction)
 
 atomCoordsFunction = property(getAtom3DCoordinatesFunction, setAtom3DCoordinatesFunction)
 

Detailed Description

AtomDensityGridCalculator.

Constructor & Destructor Documentation

◆ __init__() [1/3]

None CDPL.GRAIL.AtomDensityGridCalculator.__init__ ( Chem.DoubleVector3D2AtomFunctor  func)

Initializes the AtomDensityGridCalculator instance.

Parameters
func

◆ __init__() [2/3]

None CDPL.GRAIL.AtomDensityGridCalculator.__init__ ( Chem.DoubleVector3D2AtomFunctor  density_func,
Math.DoubleDVectorFunctor  comb_func 
)

Initializes the AtomDensityGridCalculator instance.

Parameters
density_func
comb_func

◆ __init__() [3/3]

None CDPL.GRAIL.AtomDensityGridCalculator.__init__ ( AtomDensityGridCalculator  calc)

Initializes a copy of the AtomDensityGridCalculator instance calc.

Parameters
calcThe AtomDensityGridCalculator instance to copy.

Member Function Documentation

◆ getObjectID()

int CDPL.GRAIL.AtomDensityGridCalculator.getObjectID ( )

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

Different Python AtomDensityGridCalculator 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 AtomDensityGridCalculator 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()

AtomDensityGridCalculator CDPL.GRAIL.AtomDensityGridCalculator.assign ( AtomDensityGridCalculator  calc)

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

Parameters
calcThe AtomDensityGridCalculator instance to copy.
Returns
self

◆ setDistanceCutoff()

None CDPL.GRAIL.AtomDensityGridCalculator.setDistanceCutoff ( float  dist)
Parameters
dist

◆ getDistanceCutoff()

float CDPL.GRAIL.AtomDensityGridCalculator.getDistanceCutoff ( )
Returns

◆ getDensityFunction()

Chem.DoubleVector3D2AtomFunctor CDPL.GRAIL.AtomDensityGridCalculator.getDensityFunction ( )
Returns

◆ setDensityFunction()

None CDPL.GRAIL.AtomDensityGridCalculator.setDensityFunction ( Chem.DoubleVector3D2AtomFunctor  func)
Parameters
func

◆ setDensityCombinationFunction()

None CDPL.GRAIL.AtomDensityGridCalculator.setDensityCombinationFunction ( Math.DoubleDVectorFunctor  func)
Parameters
func

◆ getDensityCombinationFunction()

Math.DoubleDVectorFunctor CDPL.GRAIL.AtomDensityGridCalculator.getDensityCombinationFunction ( )
Returns

◆ setAtom3DCoordinatesFunction()

None CDPL.GRAIL.AtomDensityGridCalculator.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.AtomDensityGridCalculator.getAtom3DCoordinatesFunction ( )
Returns

◆ calculate()

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