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Chemical Data Processing Library C++ API - Version 1.4.0
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Chemical Data Processing Library C++ API - Version 1.4.0
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Result of a Gaussian-shape alignment between a reference and an aligned shape. More...
#include <AlignmentResult.hpp>
Public Member Functions | |
| AlignmentResult () | |
Constructs the AlignmentResult instance. More... | |
| const Math::Matrix4D & | getTransform () const |
| Returns the rigid-body transformation matrix that maps the aligned shape onto the reference shape. More... | |
| void | setTransform (const Math::Matrix4D &xform) |
| Sets the rigid-body transformation matrix. More... | |
| double | getScore () const |
| Returns the score of the alignment. More... | |
| void | setScore (double score) |
| Sets the score of the alignment. More... | |
| std::size_t | getReferenceShapeSetIndex () const |
| Returns the index of the reference shape set the aligned shape was matched against. More... | |
| void | setReferenceShapeSetIndex (std::size_t idx) |
| Sets the index of the reference shape set. More... | |
| std::size_t | getReferenceShapeIndex () const |
| Returns the index of the reference shape within its shape set. More... | |
| void | setReferenceShapeIndex (std::size_t idx) |
| Sets the index of the reference shape within its shape set. More... | |
| std::size_t | getAlignedShapeIndex () const |
| Returns the index of the aligned shape. More... | |
| void | setAlignedShapeIndex (std::size_t idx) |
| Sets the index of the aligned shape. More... | |
| double | getReferenceSelfOverlap () const |
| Returns the self-overlap of the reference shape (shape-only contribution). More... | |
| void | setReferenceSelfOverlap (double overlap) |
| Sets the self-overlap of the reference shape (shape-only contribution). More... | |
| double | getReferenceColorSelfOverlap () const |
| Returns the self-overlap of the reference shape (color/pharmacophore contribution). More... | |
| void | setReferenceColorSelfOverlap (double overlap) |
| Sets the self-overlap of the reference shape (color/pharmacophore contribution). More... | |
| double | getAlignedSelfOverlap () const |
| Returns the self-overlap of the aligned shape (shape-only contribution). More... | |
| void | setAlignedSelfOverlap (double overlap) |
| Sets the self-overlap of the aligned shape (shape-only contribution). More... | |
| double | getAlignedColorSelfOverlap () const |
| Returns the self-overlap of the aligned shape (color/pharmacophore contribution). More... | |
| void | setAlignedColorSelfOverlap (double overlap) |
| Sets the self-overlap of the aligned shape (color/pharmacophore contribution). More... | |
| double | getOverlap () const |
| Returns the calculated overlap between the reference and the aligned shape (shape-only contribution). More... | |
| void | setOverlap (double overlap) |
| Sets the overlap between the reference and the aligned shape (shape-only contribution). More... | |
| double | getColorOverlap () const |
| Returns the calculated overlap between the reference and the aligned shape (color/pharmacophore contribution). More... | |
| void | setColorOverlap (double overlap) |
| Sets the overlap between the reference and the aligned shape (color/pharmacophore contribution). More... | |
Result of a Gaussian-shape alignment between a reference and an aligned shape.
Bundles the rigid-body transformation that brings the aligned shape onto the reference shape together with the resulting overlap-based score values, source/destination shape indices, and the self-overlap values used for normalization.
| CDPL::Shape::AlignmentResult::AlignmentResult | ( | ) |
Constructs the AlignmentResult instance.
| const Math::Matrix4D& CDPL::Shape::AlignmentResult::getTransform | ( | ) | const |
Returns the rigid-body transformation matrix that maps the aligned shape onto the reference shape.
| void CDPL::Shape::AlignmentResult::setTransform | ( | const Math::Matrix4D & | xform | ) |
Sets the rigid-body transformation matrix.
| xform | The transformation matrix. |
| double CDPL::Shape::AlignmentResult::getScore | ( | ) | const |
Returns the score of the alignment.
| void CDPL::Shape::AlignmentResult::setScore | ( | double | score | ) |
Sets the score of the alignment.
| score | The alignment score. |
| std::size_t CDPL::Shape::AlignmentResult::getReferenceShapeSetIndex | ( | ) | const |
Returns the index of the reference shape set the aligned shape was matched against.
| void CDPL::Shape::AlignmentResult::setReferenceShapeSetIndex | ( | std::size_t | idx | ) |
Sets the index of the reference shape set.
| idx | The reference shape set index. |
| std::size_t CDPL::Shape::AlignmentResult::getReferenceShapeIndex | ( | ) | const |
Returns the index of the reference shape within its shape set.
| void CDPL::Shape::AlignmentResult::setReferenceShapeIndex | ( | std::size_t | idx | ) |
Sets the index of the reference shape within its shape set.
| idx | The reference shape index. |
| std::size_t CDPL::Shape::AlignmentResult::getAlignedShapeIndex | ( | ) | const |
Returns the index of the aligned shape.
| void CDPL::Shape::AlignmentResult::setAlignedShapeIndex | ( | std::size_t | idx | ) |
Sets the index of the aligned shape.
| idx | The aligned shape index. |
| double CDPL::Shape::AlignmentResult::getReferenceSelfOverlap | ( | ) | const |
Returns the self-overlap of the reference shape (shape-only contribution).
| void CDPL::Shape::AlignmentResult::setReferenceSelfOverlap | ( | double | overlap | ) |
Sets the self-overlap of the reference shape (shape-only contribution).
| overlap | The reference shape self-overlap value. |
| double CDPL::Shape::AlignmentResult::getReferenceColorSelfOverlap | ( | ) | const |
Returns the self-overlap of the reference shape (color/pharmacophore contribution).
| void CDPL::Shape::AlignmentResult::setReferenceColorSelfOverlap | ( | double | overlap | ) |
Sets the self-overlap of the reference shape (color/pharmacophore contribution).
| overlap | The reference shape color self-overlap value. |
| double CDPL::Shape::AlignmentResult::getAlignedSelfOverlap | ( | ) | const |
Returns the self-overlap of the aligned shape (shape-only contribution).
| void CDPL::Shape::AlignmentResult::setAlignedSelfOverlap | ( | double | overlap | ) |
Sets the self-overlap of the aligned shape (shape-only contribution).
| overlap | The aligned shape self-overlap value. |
| double CDPL::Shape::AlignmentResult::getAlignedColorSelfOverlap | ( | ) | const |
Returns the self-overlap of the aligned shape (color/pharmacophore contribution).
| void CDPL::Shape::AlignmentResult::setAlignedColorSelfOverlap | ( | double | overlap | ) |
Sets the self-overlap of the aligned shape (color/pharmacophore contribution).
| overlap | The aligned shape color self-overlap value. |
| double CDPL::Shape::AlignmentResult::getOverlap | ( | ) | const |
Returns the calculated overlap between the reference and the aligned shape (shape-only contribution).
| void CDPL::Shape::AlignmentResult::setOverlap | ( | double | overlap | ) |
Sets the overlap between the reference and the aligned shape (shape-only contribution).
| overlap | The shape overlap value. |
| double CDPL::Shape::AlignmentResult::getColorOverlap | ( | ) | const |
Returns the calculated overlap between the reference and the aligned shape (color/pharmacophore contribution).
| void CDPL::Shape::AlignmentResult::setColorOverlap | ( | double | overlap | ) |
Sets the overlap between the reference and the aligned shape (color/pharmacophore contribution).
| overlap | The color overlap value. |
1.9.1