29 #ifndef CDPL_SHAPE_ALIGNMENTRESULT_HPP
30 #define CDPL_SHAPE_ALIGNMENTRESULT_HPP
195 std::size_t refShapeSetIdx;
196 std::size_t refShapeIdx;
197 std::size_t algdShapeIdx;
198 double refSelfOverlap;
199 double refColSelfOverlap;
200 double algdSelfOverlap;
201 double algdColSelfOverlap;
Definition of matrix data types.
Definition of the preprocessor macro CDPL_SHAPE_API.
#define CDPL_SHAPE_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
Result of a Gaussian-shape alignment between a reference and an aligned shape.
Definition: AlignmentResult.hpp:52
void setOverlap(double overlap)
Sets the overlap between the reference and the aligned shape (shape-only contribution).
std::size_t getAlignedShapeIndex() const
Returns the index of the aligned shape.
void setReferenceSelfOverlap(double overlap)
Sets the self-overlap of the reference shape (shape-only contribution).
void setScore(double score)
Sets the score of the alignment.
void setAlignedSelfOverlap(double overlap)
Sets the self-overlap of the aligned shape (shape-only contribution).
void setAlignedColorSelfOverlap(double overlap)
Sets the self-overlap of the aligned shape (color/pharmacophore contribution).
void setReferenceShapeSetIndex(std::size_t idx)
Sets the index of the reference shape set.
double getAlignedColorSelfOverlap() const
Returns the self-overlap of the aligned shape (color/pharmacophore contribution).
double getAlignedSelfOverlap() const
Returns the self-overlap of the aligned shape (shape-only contribution).
void setColorOverlap(double overlap)
Sets the overlap between the reference and the aligned shape (color/pharmacophore contribution).
double getOverlap() const
Returns the calculated overlap between the reference and the aligned shape (shape-only contribution).
void setAlignedShapeIndex(std::size_t idx)
Sets the index of the aligned shape.
void setTransform(const Math::Matrix4D &xform)
Sets the rigid-body transformation matrix.
double getReferenceSelfOverlap() const
Returns the self-overlap of the reference shape (shape-only contribution).
double getReferenceColorSelfOverlap() const
Returns the self-overlap of the reference shape (color/pharmacophore contribution).
double getColorOverlap() const
Returns the calculated overlap between the reference and the aligned shape (color/pharmacophore contr...
const Math::Matrix4D & getTransform() const
Returns the rigid-body transformation matrix that maps the aligned shape onto the reference shape.
void setReferenceColorSelfOverlap(double overlap)
Sets the self-overlap of the reference shape (color/pharmacophore contribution).
std::size_t getReferenceShapeIndex() const
Returns the index of the reference shape within its shape set.
double getScore() const
Returns the score of the alignment.
void setReferenceShapeIndex(std::size_t idx)
Sets the index of the reference shape within its shape set.
AlignmentResult()
Constructs the AlignmentResult instance.
std::size_t getReferenceShapeSetIndex() const
Returns the index of the reference shape set the aligned shape was matched against.
CDPL_SHAPE_API void transform(GaussianShape &shape, const Math::Matrix4D &xform)
Applies an affine transformation to the element positions of shape.
The namespace of the Chemical Data Processing Library.