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Chemical Data Processing Library Python API - Version 1.4.0
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Chemical Data Processing Library Python API - Version 1.4.0
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Function representation of a Gaussian shape, used to evaluate the shape's density, volume, surface area and related quantities at arbitrary 3D positions. More...
Inheritance diagram for CDPL.Shape.GaussianShapeFunction:Public Member Functions | |
| None | __init__ () |
Constructs the GaussianShapeFunction instance without an associated shape. | |
| None | __init__ (GaussianShape shape) |
Constructs the GaussianShapeFunction instance associated with shape. More... | |
| None | __init__ (GaussianShapeFunction func) |
Constructs 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) |
| Copy assignment operator. More... | |
| None | setShape (GaussianShape shape) |
| Associates the function with the Gaussian shape shape. More... | |
| GaussianShape | getShape () |
Returns a reference to the associated Gaussian shape (or nullptr if none is associated). More... | |
| None | setMaxOrder (int max_order) |
| Sets the maximum order of the Gaussian-product expansion. More... | |
| int | getMaxOrder () |
| Returns the currently configured maximum order of the Gaussian-product expansion. More... | |
| None | setDistanceCutoff (float cutoff) |
| Sets the distance cutoff for pruning negligible Gaussian-product contributions. More... | |
| float | getDistanceCutoff () |
| Returns the currently configured distance cutoff. More... | |
| None | reset () |
| Resets the function by discarding the cached Gaussian-product expansion. | |
| None | transform (Math.Matrix4D xform) |
| Applies an affine transformation to the element positions of the associated shape. More... | |
| None | getElementPositions (Math.Vector3DArray coords) |
| Returns the 3D positions of all elements of the associated shape. More... | |
| Math.Vector3D | getElementPosition (int idx) |
| Returns the 3D position of the element at index idx. More... | |
| float | calcVolume () |
| Calculates the total volume enclosed by the Gaussian shape. More... | |
| float | calcDensity (Math.Vector3D pos) |
| Evaluates the Gaussian density of the shape at the 3D position pos. More... | |
| float | calcSurfaceArea () |
| Calculates the total surface area of the Gaussian shape. More... | |
| float | calcSurfaceArea (int elem_idx) |
| Calculates the surface area contribution of the single element at index elem_idx. More... | |
| None | calcCentroid (Math.Vector3D ctr) |
| Calculates the centroid of the Gaussian shape. More... | |
| None | calcQuadrupoleTensor (Math.Vector3D ctr, Math.Matrix3D quad_tensor) |
| Calculates the quadrupole tensor of the Gaussian shape with respect to the reference point ctr. More... | |
Static Public Attributes | |
| int | DEF_MAX_PRODUCT_ORDER = 6 |
| Default maximum order of the Gaussian-product expansion. | |
| float | DEF_DISTANCE_CUTOFF = 0.0 |
| Default distance cutoff for pruning negligible Gaussian-product contributions. | |
Properties | |
| objectID = property(getObjectID) | |
| shape = property(getShape, setShape) | |
| volume = property(calcVolume) | |
| surfaceArea = property(calcSurfaceArea) | |
| maxOrder = property(getMaxOrder, setMaxOrder) | |
| distCutoff = property(getDistanceCutoff, setDistanceCutoff) | |
Function representation of a Gaussian shape, used to evaluate the shape's density, volume, surface area and related quantities at arbitrary 3D positions.
Internally the function maintains a list of Gaussian products (up to a configurable order) derived from the underlying Shape.GaussianShape. The list is built when the shape is supplied via setShape() (or one of the corresponding constructors).
| None CDPL.Shape.GaussianShapeFunction.__init__ | ( | GaussianShape | shape | ) |
Constructs the GaussianShapeFunction instance associated with shape.
| shape | The Gaussian shape. |
| None CDPL.Shape.GaussianShapeFunction.__init__ | ( | GaussianShapeFunction | func | ) |
Constructs a copy of the GaussianShapeFunction instance func.
| func | The GaussianShapeFunction 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().
| GaussianShapeFunction CDPL.Shape.GaussianShapeFunction.assign | ( | GaussianShapeFunction | func | ) |
| None CDPL.Shape.GaussianShapeFunction.setShape | ( | GaussianShape | shape | ) |
Associates the function with the Gaussian shape shape.
| shape | The Gaussian shape. |
| GaussianShape CDPL.Shape.GaussianShapeFunction.getShape | ( | ) |
Returns a reference to the associated Gaussian shape (or nullptr if none is associated).
| None CDPL.Shape.GaussianShapeFunction.setMaxOrder | ( | int | max_order | ) |
Sets the maximum order of the Gaussian-product expansion.
| max_order | The maximum order. |
| int CDPL.Shape.GaussianShapeFunction.getMaxOrder | ( | ) |
Returns the currently configured maximum order of the Gaussian-product expansion.
| None CDPL.Shape.GaussianShapeFunction.setDistanceCutoff | ( | float | cutoff | ) |
Sets the distance cutoff for pruning negligible Gaussian-product contributions.
| cutoff | The cutoff distance. |
| float CDPL.Shape.GaussianShapeFunction.getDistanceCutoff | ( | ) |
Returns the currently configured distance cutoff.
| None CDPL.Shape.GaussianShapeFunction.transform | ( | Math.Matrix4D | xform | ) |
Applies an affine transformation to the element positions of the associated shape.
| xform | The 4x4 transformation matrix. |
| None CDPL.Shape.GaussianShapeFunction.getElementPositions | ( | Math.Vector3DArray | coords | ) |
Returns the 3D positions of all elements of the associated shape.
| coords | The output array of 3D positions. |
| Math.Vector3D CDPL.Shape.GaussianShapeFunction.getElementPosition | ( | int | idx | ) |
Returns the 3D position of the element at index idx.
| idx | The element index. |
| Base.IndexError | if no shape is associated with this function or idx is not in the range [0, getShape()->getNumElements() - 1]. |
| float CDPL.Shape.GaussianShapeFunction.calcVolume | ( | ) |
Calculates the total volume enclosed by the Gaussian shape.
| float CDPL.Shape.GaussianShapeFunction.calcDensity | ( | Math.Vector3D | pos | ) |
Evaluates the Gaussian density of the shape at the 3D position pos.
| pos | The 3D position. |
| float CDPL.Shape.GaussianShapeFunction.calcSurfaceArea | ( | ) |
Calculates the total surface area of the Gaussian shape.
| float CDPL.Shape.GaussianShapeFunction.calcSurfaceArea | ( | int | elem_idx | ) |
Calculates the surface area contribution of the single element at index elem_idx.
| elem_idx | The element index. |
| None CDPL.Shape.GaussianShapeFunction.calcCentroid | ( | Math.Vector3D | ctr | ) |
Calculates the centroid of the Gaussian shape.
| ctr | The output centroid position. |
| None CDPL.Shape.GaussianShapeFunction.calcQuadrupoleTensor | ( | Math.Vector3D | ctr, |
| Math.Matrix3D | quad_tensor | ||
| ) |
Calculates the quadrupole tensor of the Gaussian shape with respect to the reference point ctr.
| ctr | The reference point (typically the shape centroid). |
| quad_tensor | The output 3x3 quadrupole tensor. |
1.9.1