Chemical Data Processing Library Python API - Version 1.1.1
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Public Member Functions | |
None | __init__ () |
Initializes the GaussianShapeFunction instance. | |
None | __init__ (GaussianShape shape) |
Initializes the GaussianShapeFunction instance. More... | |
None | __init__ (GaussianShapeFunction func) |
Initializes a copy of the GaussianShapeFunction instance func. More... | |
int | getObjectID () |
Returns the numeric identifier (ID) of the wrapped C++ class instance. More... | |
GaussianShapeFunction | assign (GaussianShapeFunction func) |
Replaces the current state of self with a copy of the state of the GaussianShapeFunction instance func. More... | |
None | setShape (GaussianShape shape) |
GaussianShape | getShape () |
None | setMaxOrder (int max_order) |
int | getMaxOrder () |
None | setDistanceCutoff (float cutoff) |
float | getDistanceCutoff () |
None | reset () |
None | transform (Math.Matrix4D xform) |
None | getElementPositions (Math.Vector3DArray coords) |
Math.Vector3D | getElementPosition (int idx) |
float | calcVolume () |
float | calcDensity (Math.Vector3D pos) |
float | calcSurfaceArea () |
float | calcSurfaceArea (int elem_idx) |
None | calcCentroid (Math.Vector3D ctr) |
None | calcQuadrupoleTensor (Math.Vector3D ctr, Math.Matrix3D quad_tensor) |
Static Public Attributes | |
int | DEF_MAX_PRODUCT_ORDER = 6 |
float | DEF_DISTANCE_CUTOFF = 0.0 |
Properties | |
objectID = property(getObjectID) | |
shape = property(getShape, setShape) | |
volume = property(calcVolume) | |
surfaceArea = property(calcSurfaceArea) | |
maxOrder = property(getMaxOrder, setMaxOrder) | |
distCutoff = property(getDistanceCutoff, setDistanceCutoff) | |
None CDPL.Shape.GaussianShapeFunction.__init__ | ( | GaussianShape | shape | ) |
Initializes the GaussianShapeFunction instance.
shape |
None CDPL.Shape.GaussianShapeFunction.__init__ | ( | GaussianShapeFunction | func | ) |
Initializes a copy of the GaussianShapeFunction instance func.
func | The GaussianShapeFunction instance to copy. |
int CDPL.Shape.GaussianShapeFunction.getObjectID | ( | ) |
Returns the numeric identifier (ID) of the wrapped C++ class instance.
Different Python GaussianShapeFunction 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 GaussianShapeFunction 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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GaussianShapeFunction CDPL.Shape.GaussianShapeFunction.assign | ( | GaussianShapeFunction | func | ) |
Replaces the current state of self with a copy of the state of the GaussianShapeFunction instance func.
func | The GaussianShapeFunction instance to copy. |
None CDPL.Shape.GaussianShapeFunction.setShape | ( | GaussianShape | shape | ) |
shape |
GaussianShape CDPL.Shape.GaussianShapeFunction.getShape | ( | ) |
None CDPL.Shape.GaussianShapeFunction.setMaxOrder | ( | int | max_order | ) |
max_order |
int CDPL.Shape.GaussianShapeFunction.getMaxOrder | ( | ) |
None CDPL.Shape.GaussianShapeFunction.setDistanceCutoff | ( | float | cutoff | ) |
cutoff |
float CDPL.Shape.GaussianShapeFunction.getDistanceCutoff | ( | ) |
None CDPL.Shape.GaussianShapeFunction.transform | ( | Math.Matrix4D | xform | ) |
xform |
None CDPL.Shape.GaussianShapeFunction.getElementPositions | ( | Math.Vector3DArray | coords | ) |
coords |
Math.Vector3D CDPL.Shape.GaussianShapeFunction.getElementPosition | ( | int | idx | ) |
idx |
float CDPL.Shape.GaussianShapeFunction.calcVolume | ( | ) |
float CDPL.Shape.GaussianShapeFunction.calcDensity | ( | Math.Vector3D | pos | ) |
pos |
float CDPL.Shape.GaussianShapeFunction.calcSurfaceArea | ( | ) |
float CDPL.Shape.GaussianShapeFunction.calcSurfaceArea | ( | int | elem_idx | ) |
elem_idx |
None CDPL.Shape.GaussianShapeFunction.calcCentroid | ( | Math.Vector3D | ctr | ) |
ctr |
None CDPL.Shape.GaussianShapeFunction.calcQuadrupoleTensor | ( | Math.Vector3D | ctr, |
Math.Matrix3D | quad_tensor | ||
) |
ctr | |
quad_tensor |