Chemical Data Processing Library Python API - Version 1.1.1
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AtomDensityGridCalculator. More...
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) | |
None CDPL.GRAIL.AtomDensityGridCalculator.__init__ | ( | Chem.DoubleVector3D2AtomFunctor | func | ) |
Initializes the AtomDensityGridCalculator instance.
func |
None CDPL.GRAIL.AtomDensityGridCalculator.__init__ | ( | Chem.DoubleVector3D2AtomFunctor | density_func, |
Math.DoubleDVectorFunctor | comb_func | ||
) |
Initializes the AtomDensityGridCalculator instance.
density_func | |
comb_func |
None CDPL.GRAIL.AtomDensityGridCalculator.__init__ | ( | AtomDensityGridCalculator | calc | ) |
Initializes a copy of the AtomDensityGridCalculator instance calc.
calc | The AtomDensityGridCalculator instance to copy. |
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()
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AtomDensityGridCalculator CDPL.GRAIL.AtomDensityGridCalculator.assign | ( | AtomDensityGridCalculator | calc | ) |
Replaces the current state of self with a copy of the state of the AtomDensityGridCalculator instance calc.
calc | The AtomDensityGridCalculator instance to copy. |
None CDPL.GRAIL.AtomDensityGridCalculator.setDistanceCutoff | ( | float | dist | ) |
dist |
float CDPL.GRAIL.AtomDensityGridCalculator.getDistanceCutoff | ( | ) |
Chem.DoubleVector3D2AtomFunctor CDPL.GRAIL.AtomDensityGridCalculator.getDensityFunction | ( | ) |
None CDPL.GRAIL.AtomDensityGridCalculator.setDensityFunction | ( | Chem.DoubleVector3D2AtomFunctor | func | ) |
func |
None CDPL.GRAIL.AtomDensityGridCalculator.setDensityCombinationFunction | ( | Math.DoubleDVectorFunctor | func | ) |
func |
Math.DoubleDVectorFunctor CDPL.GRAIL.AtomDensityGridCalculator.getDensityCombinationFunction | ( | ) |
None CDPL.GRAIL.AtomDensityGridCalculator.setAtom3DCoordinatesFunction | ( | Chem.Atom3DCoordinatesFunction | func | ) |
Specifies a function for the retrieval of atom 3D-coordinates for grid calculation.
func | The atom 3D-coordinates function. |
Chem.Atom3DCoordinatesFunction CDPL.GRAIL.AtomDensityGridCalculator.getAtom3DCoordinatesFunction | ( | ) |
None CDPL.GRAIL.AtomDensityGridCalculator.calculate | ( | Chem.AtomContainer | atoms, |
Grid.DSpatialGrid | grid | ||
) |
atoms | |
grid |