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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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Shape.GaussianShapeOverlapFunction implementation that uses two approximation techniques to trade some accuracy for a substantial speedup compared to Shape.ExactGaussianShapeOverlapFunction. More...
Inheritance diagram for CDPL.Shape.FastGaussianShapeOverlapFunction:Public Member Functions | |
| None | __init__ () |
Constructs the FastGaussianShapeOverlapFunction instance without associated shape functions. | |
| None | __init__ (GaussianShapeFunction ref_shape_func, GaussianShapeFunction ovl_shape_func) |
Constructs the FastGaussianShapeOverlapFunction instance with the given reference and aligned shape functions. More... | |
| None | __init__ (FastGaussianShapeOverlapFunction func) |
Constructs a copy of the FastGaussianShapeOverlapFunction instance func. More... | |
| FastGaussianShapeOverlapFunction | assign (FastGaussianShapeOverlapFunction func) |
| Copy assignment operator. More... | |
| None | proximityOptimization (bool enable) |
| Enables or disables the proximity-check pruning of Gaussian-product pair contributions. More... | |
| bool | proximityOptimization () |
| Tells whether the proximity-check pruning is enabled. More... | |
| None | setRadiusScalingFactor (float factor) |
| Sets the scaling factor applied to Van der Waals radii during the proximity check. More... | |
| float | getRadiusScalingFactor () |
| Returns the currently configured radius scaling factor. More... | |
| None | fastExpFunction (bool enable) |
| Enables or disables the use of a fast approximation for the exponential function. More... | |
| bool | fastExpFunction () |
| Tells whether the fast-exponential approximation is enabled. More... | |
| Public Member Functions inherited from CDPL.Shape.GaussianShapeOverlapFunction | |
| int | getObjectID () |
| Returns the numeric identifier (ID) of the wrapped C++ class instance. More... | |
| None | setShapeFunction (GaussianShapeFunction func, bool is_ref) |
| Specifies the reference or aligned shape function used by the overlap evaluation. More... | |
| GaussianShapeFunction | getShapeFunction (bool ref) |
| Returns the reference or aligned shape function. More... | |
| None | setColorMatchFunction (Pharm.BoolSizeType2Functor func) |
| Specifies the function used to decide whether two color features match. More... | |
| Pharm.BoolSizeType2Functor | getColorMatchFunction () |
| Returns the currently configured color-match function. More... | |
| None | setColorFilterFunction (BoolSizeTypeFunctor func) |
| Specifies the function used to filter color features by type. More... | |
| BoolSizeTypeFunctor | getColorFilterFunction () |
| Returns the currently configured color-filter function. More... | |
| float | calcSelfOverlap (bool ref) |
| Calculates the shape-only self-overlap of the reference or aligned shape function. More... | |
| float | calcColorSelfOverlap (bool ref) |
| Calculates the color self-overlap of the reference or aligned shape function. More... | |
| float | calcOverlap () |
| Calculates the shape-only overlap of the reference and aligned shape functions. More... | |
| float | calcOverlap (Math.Vector3DArray coords) |
| Calculates the shape-only overlap with the aligned shape element positions taken from coords. More... | |
| float | calcColorOverlap () |
| Calculates the color overlap of the reference and aligned shape functions. More... | |
| float | calcColorOverlap (Math.Vector3DArray coords) |
| Calculates the color overlap with the aligned shape element positions taken from coords. More... | |
| float | calcOverlapGradient (Math.Vector3DArray coords, Math.Vector3DArray grad) |
| Calculates the shape overlap with the aligned shape element positions taken from coords and returns the gradient with respect to those positions. More... | |
Static Public Attributes | |
| float | DEF_RADIUS_SCALING_FACTOR = 1.4 |
| Default scaling factor applied to Van der Waals radii for the proximity-check pruning. | |
Properties | |
| proximityOpt = property(proximityOptimization, proximityOptimization) | |
| radiusScalingFactor = property(getRadiusScalingFactor, setRadiusScalingFactor) | |
| fastExpFunc = property(fastExpFunction, fastExpFunction) | |
| Properties inherited from CDPL.Shape.GaussianShapeOverlapFunction | |
| objectID = property(getObjectID) | |
| colorMatchFunction = property(getColorMatchFunction, setColorMatchFunction) | |
| colorFilterFunction = property(getColorFilterFunction, setColorFilterFunction) | |
Shape.GaussianShapeOverlapFunction implementation that uses two approximation techniques to trade some accuracy for a substantial speedup compared to Shape.ExactGaussianShapeOverlapFunction.
Two independent acceleration features can be enabled:
std::exp call with a fast approximation that is accurate enough for screening-style overlap evaluation. | None CDPL.Shape.FastGaussianShapeOverlapFunction.__init__ | ( | GaussianShapeFunction | ref_shape_func, |
| GaussianShapeFunction | ovl_shape_func | ||
| ) |
Constructs the FastGaussianShapeOverlapFunction instance with the given reference and aligned shape functions.
| ref_shape_func | The reference shape function. |
| ovl_shape_func | The aligned shape function. |
| None CDPL.Shape.FastGaussianShapeOverlapFunction.__init__ | ( | FastGaussianShapeOverlapFunction | func | ) |
Constructs a copy of the FastGaussianShapeOverlapFunction instance func.
| func | The FastGaussianShapeOverlapFunction to copy. |
| FastGaussianShapeOverlapFunction CDPL.Shape.FastGaussianShapeOverlapFunction.assign | ( | FastGaussianShapeOverlapFunction | func | ) |
Copy assignment operator.
| func | The other FastGaussianShapeOverlapFunction instance. |
| None CDPL.Shape.FastGaussianShapeOverlapFunction.proximityOptimization | ( | bool | enable | ) |
Enables or disables the proximity-check pruning of Gaussian-product pair contributions.
| enable | True to enable the proximity check, and False to disable it. |
| bool CDPL.Shape.FastGaussianShapeOverlapFunction.proximityOptimization | ( | ) |
Tells whether the proximity-check pruning is enabled.
True if the proximity check is enabled, and False otherwise. | None CDPL.Shape.FastGaussianShapeOverlapFunction.setRadiusScalingFactor | ( | float | factor | ) |
Sets the scaling factor applied to Van der Waals radii during the proximity check.
| factor | The new radius scaling factor. |
| float CDPL.Shape.FastGaussianShapeOverlapFunction.getRadiusScalingFactor | ( | ) |
Returns the currently configured radius scaling factor.
| None CDPL.Shape.FastGaussianShapeOverlapFunction.fastExpFunction | ( | bool | enable | ) |
Enables or disables the use of a fast approximation for the exponential function.
| enable | True to enable the fast-exponential approximation, and False to use the standard exponential. |
| bool CDPL.Shape.FastGaussianShapeOverlapFunction.fastExpFunction | ( | ) |
Tells whether the fast-exponential approximation is enabled.
True if the fast-exponential approximation is enabled, and False otherwise. 
1.9.1