Chemical Data Processing Library C++ API - Version 1.2.0
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CDPL::Shape::GaussianShapeFunctionAlignment Class Reference

#include <GaussianShapeFunctionAlignment.hpp>

Classes

class  Result
 

Public Types

typedef std::shared_ptr< GaussianShapeFunctionAlignmentSharedPointer
 
typedef ResultList::const_iterator ConstResultIterator
 
typedef GaussianShapeOverlapFunction::ColorFilterFunction ColorFilterFunction
 
typedef GaussianShapeOverlapFunction::ColorMatchFunction ColorMatchFunction
 

Public Member Functions

 GaussianShapeFunctionAlignment ()
 
 GaussianShapeFunctionAlignment (const GaussianShapeFunction &ref_func, unsigned int sym_class)
 
 GaussianShapeFunctionAlignment (const GaussianShapeFunctionAlignment &alignment)=delete
 
 ~GaussianShapeFunctionAlignment ()
 
GaussianShapeFunctionAlignmentoperator= (const GaussianShapeFunctionAlignment &alignment)=delete
 
void setOverlapFunction (GaussianShapeOverlapFunction &func)
 
GaussianShapeOverlapFunctiongetOverlapFunction () const
 
const FastGaussianShapeOverlapFunctiongetDefaultOverlapFunction () const
 
FastGaussianShapeOverlapFunctiongetDefaultOverlapFunction ()
 
void setStartGenerator (GaussianShapeAlignmentStartGenerator &gen)
 
GaussianShapeAlignmentStartGeneratorgetStartGenerator () const
 
const PrincipalAxesAlignmentStartGeneratorgetDefaultStartGenerator () const
 
PrincipalAxesAlignmentStartGeneratorgetDefaultStartGenerator ()
 
void setColorMatchFunction (const ColorMatchFunction &func)
 
const ColorMatchFunctiongetColorMatchFunction () const
 
void setColorFilterFunction (const ColorFilterFunction &func)
 
const ColorFilterFunctiongetColorFilterFunction () const
 
void performAlignment (bool perf_align)
 
bool performAlignment () const
 
void optimizeOverlap (bool optimize)
 
bool optimizeOverlap () const
 
void greedyOptimization (bool greedy)
 
bool greedyOptimization () const
 
void setMaxNumOptimizationIterations (std::size_t max_iter)
 
std::size_t getMaxNumOptimizationIterations () const
 
void setOptimizationStopGradient (double grad_norm)
 
double getOptimizationStopGradient () const
 
unsigned int setupReference (GaussianShapeFunction &func, Math::Matrix4D &xform) const
 
unsigned int setupAligned (GaussianShapeFunction &func, Math::Matrix4D &xform) const
 
void setReference (const GaussianShapeFunction &func, unsigned int sym_class)
 
const GaussianShapeFunctiongetReference () const
 
double calcSelfOverlap (const GaussianShapeFunction &func)
 
double calcColorSelfOverlap (const GaussianShapeFunction &func)
 
void calcColorOverlaps (bool calc)
 
bool calcColorOverlaps () const
 
bool align (const GaussianShapeFunction &func, unsigned int sym_class)
 
std::size_t getNumResults () const
 
const ResultgetResult (std::size_t idx) const
 
ConstResultIterator getResultsBegin () const
 
ConstResultIterator getResultsEnd () const
 
ConstResultIterator begin () const
 
ConstResultIterator end () const
 

Static Public Attributes

static constexpr double DEF_OPTIMIZATION_STOP_GRADIENT = 1.0
 
static constexpr std::size_t DEF_MAX_OPTIMIZATION_ITERATIONS = 20
 

Member Typedef Documentation

◆ SharedPointer

◆ ConstResultIterator

◆ ColorFilterFunction

◆ ColorMatchFunction

Constructor & Destructor Documentation

◆ GaussianShapeFunctionAlignment() [1/3]

CDPL::Shape::GaussianShapeFunctionAlignment::GaussianShapeFunctionAlignment ( )

◆ GaussianShapeFunctionAlignment() [2/3]

CDPL::Shape::GaussianShapeFunctionAlignment::GaussianShapeFunctionAlignment ( const GaussianShapeFunction ref_func,
unsigned int  sym_class 
)

◆ GaussianShapeFunctionAlignment() [3/3]

CDPL::Shape::GaussianShapeFunctionAlignment::GaussianShapeFunctionAlignment ( const GaussianShapeFunctionAlignment alignment)
delete

◆ ~GaussianShapeFunctionAlignment()

CDPL::Shape::GaussianShapeFunctionAlignment::~GaussianShapeFunctionAlignment ( )

Member Function Documentation

◆ operator=()

GaussianShapeFunctionAlignment& CDPL::Shape::GaussianShapeFunctionAlignment::operator= ( const GaussianShapeFunctionAlignment alignment)
delete

◆ setOverlapFunction()

void CDPL::Shape::GaussianShapeFunctionAlignment::setOverlapFunction ( GaussianShapeOverlapFunction func)

◆ getOverlapFunction()

GaussianShapeOverlapFunction& CDPL::Shape::GaussianShapeFunctionAlignment::getOverlapFunction ( ) const

◆ getDefaultOverlapFunction() [1/2]

const FastGaussianShapeOverlapFunction& CDPL::Shape::GaussianShapeFunctionAlignment::getDefaultOverlapFunction ( ) const

◆ getDefaultOverlapFunction() [2/2]

FastGaussianShapeOverlapFunction& CDPL::Shape::GaussianShapeFunctionAlignment::getDefaultOverlapFunction ( )

◆ setStartGenerator()

void CDPL::Shape::GaussianShapeFunctionAlignment::setStartGenerator ( GaussianShapeAlignmentStartGenerator gen)

◆ getStartGenerator()

GaussianShapeAlignmentStartGenerator& CDPL::Shape::GaussianShapeFunctionAlignment::getStartGenerator ( ) const

◆ getDefaultStartGenerator() [1/2]

const PrincipalAxesAlignmentStartGenerator& CDPL::Shape::GaussianShapeFunctionAlignment::getDefaultStartGenerator ( ) const

◆ getDefaultStartGenerator() [2/2]

PrincipalAxesAlignmentStartGenerator& CDPL::Shape::GaussianShapeFunctionAlignment::getDefaultStartGenerator ( )

◆ setColorMatchFunction()

void CDPL::Shape::GaussianShapeFunctionAlignment::setColorMatchFunction ( const ColorMatchFunction func)

◆ getColorMatchFunction()

const ColorMatchFunction& CDPL::Shape::GaussianShapeFunctionAlignment::getColorMatchFunction ( ) const

◆ setColorFilterFunction()

void CDPL::Shape::GaussianShapeFunctionAlignment::setColorFilterFunction ( const ColorFilterFunction func)

◆ getColorFilterFunction()

const ColorFilterFunction& CDPL::Shape::GaussianShapeFunctionAlignment::getColorFilterFunction ( ) const

◆ performAlignment() [1/2]

void CDPL::Shape::GaussianShapeFunctionAlignment::performAlignment ( bool  perf_align)

◆ performAlignment() [2/2]

bool CDPL::Shape::GaussianShapeFunctionAlignment::performAlignment ( ) const

◆ optimizeOverlap() [1/2]

void CDPL::Shape::GaussianShapeFunctionAlignment::optimizeOverlap ( bool  optimize)

◆ optimizeOverlap() [2/2]

bool CDPL::Shape::GaussianShapeFunctionAlignment::optimizeOverlap ( ) const

◆ greedyOptimization() [1/2]

void CDPL::Shape::GaussianShapeFunctionAlignment::greedyOptimization ( bool  greedy)

◆ greedyOptimization() [2/2]

bool CDPL::Shape::GaussianShapeFunctionAlignment::greedyOptimization ( ) const

◆ setMaxNumOptimizationIterations()

void CDPL::Shape::GaussianShapeFunctionAlignment::setMaxNumOptimizationIterations ( std::size_t  max_iter)

◆ getMaxNumOptimizationIterations()

std::size_t CDPL::Shape::GaussianShapeFunctionAlignment::getMaxNumOptimizationIterations ( ) const

◆ setOptimizationStopGradient()

void CDPL::Shape::GaussianShapeFunctionAlignment::setOptimizationStopGradient ( double  grad_norm)

◆ getOptimizationStopGradient()

double CDPL::Shape::GaussianShapeFunctionAlignment::getOptimizationStopGradient ( ) const

◆ setupReference()

unsigned int CDPL::Shape::GaussianShapeFunctionAlignment::setupReference ( GaussianShapeFunction func,
Math::Matrix4D xform 
) const

◆ setupAligned()

unsigned int CDPL::Shape::GaussianShapeFunctionAlignment::setupAligned ( GaussianShapeFunction func,
Math::Matrix4D xform 
) const

◆ setReference()

void CDPL::Shape::GaussianShapeFunctionAlignment::setReference ( const GaussianShapeFunction func,
unsigned int  sym_class 
)

◆ getReference()

const GaussianShapeFunction* CDPL::Shape::GaussianShapeFunctionAlignment::getReference ( ) const

◆ calcSelfOverlap()

double CDPL::Shape::GaussianShapeFunctionAlignment::calcSelfOverlap ( const GaussianShapeFunction func)

◆ calcColorSelfOverlap()

double CDPL::Shape::GaussianShapeFunctionAlignment::calcColorSelfOverlap ( const GaussianShapeFunction func)

◆ calcColorOverlaps() [1/2]

void CDPL::Shape::GaussianShapeFunctionAlignment::calcColorOverlaps ( bool  calc)

◆ calcColorOverlaps() [2/2]

bool CDPL::Shape::GaussianShapeFunctionAlignment::calcColorOverlaps ( ) const

◆ align()

bool CDPL::Shape::GaussianShapeFunctionAlignment::align ( const GaussianShapeFunction func,
unsigned int  sym_class 
)

◆ getNumResults()

std::size_t CDPL::Shape::GaussianShapeFunctionAlignment::getNumResults ( ) const

◆ getResult()

const Result& CDPL::Shape::GaussianShapeFunctionAlignment::getResult ( std::size_t  idx) const

◆ getResultsBegin()

ConstResultIterator CDPL::Shape::GaussianShapeFunctionAlignment::getResultsBegin ( ) const

◆ getResultsEnd()

ConstResultIterator CDPL::Shape::GaussianShapeFunctionAlignment::getResultsEnd ( ) const

◆ begin()

ConstResultIterator CDPL::Shape::GaussianShapeFunctionAlignment::begin ( ) const

◆ end()

ConstResultIterator CDPL::Shape::GaussianShapeFunctionAlignment::end ( ) const

Member Data Documentation

◆ DEF_OPTIMIZATION_STOP_GRADIENT

constexpr double CDPL::Shape::GaussianShapeFunctionAlignment::DEF_OPTIMIZATION_STOP_GRADIENT = 1.0
staticconstexpr

◆ DEF_MAX_OPTIMIZATION_ITERATIONS

constexpr std::size_t CDPL::Shape::GaussianShapeFunctionAlignment::DEF_MAX_OPTIMIZATION_ITERATIONS = 20
staticconstexpr

The documentation for this class was generated from the following file: