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Chemical Data Processing Library Python API - Version 1.4.0
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Kabsch algorithm [KABA] implementation that operates directly on vector array inputs. More...
Inheritance diagram for CDPL.Math.Vector3FArrayAlignmentCalculator:Public Member Functions | |
| None | __init__ () |
Contructs the Vector3FArrayAlignmentCalculator instance. | |
| None | __init__ (Vector3FArrayAlignmentCalculator algo) |
Contructs a copy of the Vector3FArrayAlignmentCalculator instance algo. More... | |
| int | getObjectID () |
| Returns the numeric identifier (ID) of the wrapped C++ class instance. More... | |
| Vector3FArrayAlignmentCalculator | assign (Vector3FArrayAlignmentCalculator algo) |
Replaces the current state with a copy of the state of the Vector3FArrayAlignmentCalculator instance algo. More... | |
| FMatrix | getTransform () |
| Returns the rigid-body transformation produced by the most recent successful calculate() call. More... | |
| bool | calculate (Vector3FArray points, Vector3FArray ref_points, bool do_center=True, int max_svd_iter=0) |
| Aligns points onto ref_points (with uniform weights) using the Kabsch algorithm. More... | |
| bool | calculate (Vector3FArray points, Vector3FArray ref_points, ConstFVectorExpression weights, bool do_center=True, int max_svd_iter=0) |
| Aligns points onto ref_points (with per-point weights) using the Kabsch algorithm. More... | |
| bool | calculate (Vector3FArray points, Vector3FArray ref_points, ConstDVectorExpression weights, bool do_center=True, int max_svd_iter=0) |
| Aligns points onto ref_points (with per-point weights) using the Kabsch algorithm. More... | |
Properties | |
| objectID = property(getObjectID) | |
| transform = property(getTransform) | |
Kabsch algorithm [KABA] implementation that operates directly on vector array inputs.
| None CDPL.Math.Vector3FArrayAlignmentCalculator.__init__ | ( | Vector3FArrayAlignmentCalculator | algo | ) |
Contructs a copy of the Vector3FArrayAlignmentCalculator instance algo.
| algo | The Vector3FArrayAlignmentCalculator instance to copy. |
| int CDPL.Math.Vector3FArrayAlignmentCalculator.getObjectID | ( | ) |
Returns the numeric identifier (ID) of the wrapped C++ class instance.
Different Python Vector3FArrayAlignmentCalculator 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 Vector3FArrayAlignmentCalculator 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().
| Vector3FArrayAlignmentCalculator CDPL.Math.Vector3FArrayAlignmentCalculator.assign | ( | Vector3FArrayAlignmentCalculator | algo | ) |
Replaces the current state with a copy of the state of the Vector3FArrayAlignmentCalculator instance algo.
| algo | The Vector3FArrayAlignmentCalculator instance to copy. |
| FMatrix CDPL.Math.Vector3FArrayAlignmentCalculator.getTransform | ( | ) |
Returns the rigid-body transformation produced by the most recent successful calculate() call.
| bool CDPL.Math.Vector3FArrayAlignmentCalculator.calculate | ( | Vector3FArray | points, |
| Vector3FArray | ref_points, | ||
| bool | do_center = True, |
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| int | max_svd_iter = 0 |
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| ) |
Aligns points onto ref_points (with uniform weights) using the Kabsch algorithm.
| points | The vector array containing the points to align. |
| ref_points | The vector array containing the reference points. |
| do_center | If True, the point sets are centered before alignment. |
| max_svd_iter | The maximum number of iterations for the internal SVD step (0 means unlimited). |
True if the SVD step converged, and False otherwise. | bool CDPL.Math.Vector3FArrayAlignmentCalculator.calculate | ( | Vector3FArray | points, |
| Vector3FArray | ref_points, | ||
| ConstFVectorExpression | weights, | ||
| bool | do_center = True, |
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| int | max_svd_iter = 0 |
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| ) |
Aligns points onto ref_points (with per-point weights) using the Kabsch algorithm.
| points | The vector array containing the points to align. |
| ref_points | The vector array containing the reference points. |
| weights | The per-point weights. |
| do_center | If True, the point sets are centered before alignment. |
| max_svd_iter | The maximum number of iterations for the internal SVD step (0 means unlimited). |
True if the SVD step converged, and False otherwise. | bool CDPL.Math.Vector3FArrayAlignmentCalculator.calculate | ( | Vector3FArray | points, |
| Vector3FArray | ref_points, | ||
| ConstDVectorExpression | weights, | ||
| bool | do_center = True, |
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| int | max_svd_iter = 0 |
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| ) |
Aligns points onto ref_points (with per-point weights) using the Kabsch algorithm.
| points | The vector array containing the points to align. |
| ref_points | The vector array containing the reference points. |
| weights | The per-point weights. |
| do_center | If True, the point sets are centered before alignment. |
| max_svd_iter | The maximum number of iterations for the internal SVD step (0 means unlimited). |
True if the SVD step converged, and False otherwise.