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Chemical Data Processing Library Python API - Version 1.4.0
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Abstract base class for generators of starting transformations used to seed Gaussian-shape overlap optimization. More...
Inheritance diagram for CDPL.Shape.GaussianShapeAlignmentStartGenerator:Public Member Functions | |
| None | __init__ () |
Initializes the GaussianShapeAlignmentStartGenerator instance. | |
| int | getObjectID () |
| Returns the numeric identifier (ID) of the wrapped C++ class instance. More... | |
| int | setupReference (GaussianShapeFunction func, Math.Matrix4D xform) |
| Prepares the reference shape function for use by the start generator. More... | |
| int | setupAligned (GaussianShapeFunction func, Math.Matrix4D xform) |
| Prepares the aligned shape function for use by the start generator. More... | |
| None | setReference (GaussianShapeFunction func, int sym_class) |
| bool | generate (GaussianShapeFunction func, int sym_class) |
| Generates the set of starting transformations for the alignment of func. More... | |
| int | getNumStartTransforms () |
| Returns the number of starting transformations produced by the last generate() call. More... | |
| int | getNumStartSubTransforms () |
| Returns the number of sub-transformations sharing the same starting transformation index space. More... | |
| Math.Vector7D | getStartTransform (int idx) |
| Returns the starting transformation at index idx. More... | |
| int | __len__ () |
| Math.Vector7D | __getitem__ (int idx) |
Properties | |
| objectID = property(getObjectID) | |
| numStartSubTransforms = property(getNumStartSubTransforms) | |
Abstract base class for generators of starting transformations used to seed Gaussian-shape overlap optimization.
Concrete subclasses (e.g. Shape.PrincipalAxesAlignmentStartGenerator) implement the pure virtual member functions to provide a set of candidate transformations placing the aligned shape relative to the reference shape.
| int CDPL.Shape.GaussianShapeAlignmentStartGenerator.getObjectID | ( | ) |
Returns the numeric identifier (ID) of the wrapped C++ class instance.
Different Python GaussianShapeAlignmentStartGenerator 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 GaussianShapeAlignmentStartGenerator 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().
| int CDPL.Shape.GaussianShapeAlignmentStartGenerator.setupReference | ( | GaussianShapeFunction | func, |
| Math.Matrix4D | xform | ||
| ) |
Prepares the reference shape function for use by the start generator.
| func | The reference shape function (may be modified, e.g. centered). |
| xform | The output transformation that maps the reference shape from its prepared frame back to its original frame. |
| int CDPL.Shape.GaussianShapeAlignmentStartGenerator.setupAligned | ( | GaussianShapeFunction | func, |
| Math.Matrix4D | xform | ||
| ) |
Prepares the aligned shape function for use by the start generator.
| func | The aligned shape function (may be modified, e.g. centered). |
| xform | The output transformation that maps the aligned shape from its prepared frame back to its original frame. |
| None CDPL.Shape.GaussianShapeAlignmentStartGenerator.setReference | ( | GaussianShapeFunction | func, |
| int | sym_class | ||
| ) |
| func | |
| sym_class |
| bool CDPL.Shape.GaussianShapeAlignmentStartGenerator.generate | ( | GaussianShapeFunction | func, |
| int | sym_class | ||
| ) |
Generates the set of starting transformations for the alignment of func.
| func | The aligned shape function. |
| sym_class | The symmetry class of the aligned shape (see namespace Shape.SymmetryClass). |
True if at least one starting transformation was produced, and False otherwise. | int CDPL.Shape.GaussianShapeAlignmentStartGenerator.getNumStartTransforms | ( | ) |
Returns the number of starting transformations produced by the last generate() call.
| int CDPL.Shape.GaussianShapeAlignmentStartGenerator.getNumStartSubTransforms | ( | ) |
Returns the number of sub-transformations sharing the same starting transformation index space.
Subclasses that produce multiple sub-transforms per logical start (e.g. for symmetry-related variants) use this method to expose the secondary count.
| Math.Vector7D CDPL.Shape.GaussianShapeAlignmentStartGenerator.getStartTransform | ( | int | idx | ) |
Returns the starting transformation at index idx.
| idx | The zero-based index of the starting transformation. |
| Base.IndexError | if the number of starting transformations is zero or idx is not in the range [0, getNumStartTransforms() - 1]. |
| int CDPL.Shape.GaussianShapeAlignmentStartGenerator.__len__ | ( | ) |
| Math.Vector7D CDPL.Shape.GaussianShapeAlignmentStartGenerator.__getitem__ | ( | int | idx | ) |
| idx |