#include <IPawleyFunction.h>

Inheritance diagram for Mantid::API::IPawleyFunction:

Public Member Functions
virtual void	addPeak (const Kernel::V3D &hkl, double fwhm, double height)=0
	Add a peak with the given parameters. More...

virtual void	clearPeaks ()=0
	Removes all peaks from the function. More...

virtual size_t	getPeakCount () const =0
	Returns the number of peaks in the function. More...

virtual IPeakFunction_sptr	getPeakFunction (size_t i) const =0
	Returns the profile function stored for the i-th peak. More...

virtual Kernel::V3D	getPeakHKL (size_t i) const =0
	Returns the Miller indices stored for the i-th peak. More...

	IPawleyFunction ()
	Default constructor. More...

virtual void	setLatticeSystem (const std::string &crystalSystem)=0
	A string that names the crystal system. More...

virtual void	setPeaks (const std::vector< Kernel::V3D > &hkls, double fwhm, double height)=0
	Assign several peaks with the same fwhm/height parameters. More...

virtual void	setProfileFunction (const std::string &profileFunction)=0
	Sets the name of the profile function used for the reflections. More...

virtual void	setUnitCell (const std::string &unitCellString)=0
	Set the function parameters according to the supplied unit cell. More...

Public Member Functions inherited from Mantid::API::FunctionParameterDecorator
double	activeParameter (size_t i) const override
	Value of i-th active parameter of the decorated function. More...

void	addConstraint (std::unique_ptr< IConstraint > ic) override
	Add a constraint to decorated function. More...

void	applyTies () override
	Apply the ties in decorated function. More...

void	clearTies () override
	Remove all ties of decorated function. More...

IFunction_sptr	clone () const override
	Virtual copy constructor. More...

	FunctionParameterDecorator ()

IFunction::Attribute	getAttribute (const std::string &attName) const override
	Return a value of attribute attName of decorated function-. More...

std::vector< std::string >	getAttributeNames () const override
	Returns a list of attribute names of decorated function. More...

IConstraint *	getConstraint (size_t i) const override
	Get constraint of i-th parameter of decorated function. More...

IFunction_sptr	getDecoratedFunction () const

double	getError (const std::string &name) const override
	Get the fitting error for a parameter of decorated function by name. More...

double	getError (size_t i) const override
	Get the fitting error for a parameter of decorated function. More...

double	getParameter (const std::string &name) const override
	Get parameter of decorated function by name. More...

double	getParameter (size_t i) const override
	Get i-th parameter of decorated function. More...

size_t	getParameterIndex (const ParameterReference &ref) const override
	Return parameter index of decorated function from a parameter reference. More...

ParameterTie *	getTie (size_t i) const override
	Get the tie of i-th parameter of decorated function. More...

bool	hasAttribute (const std::string &attName) const override
	Check if attribute attName exists in decorated function. More...

bool	hasParameter (const std::string &name) const override
	Check if the decorated function has a parameter with this name. More...

bool	isExplicitlySet (size_t i) const override
	Checks if a parameter of decorated function has been set explicitly. More...

size_t	nAttributes () const override
	Returns the number of attributes associated with the decorated function. More...

size_t	nParams () const override
	Total number of parameters of decorated function. More...

std::string	parameterDescription (size_t i) const override
	Returns the description of parameter i of decorated function. More...

size_t	parameterIndex (const std::string &name) const override
	Returns the index of parameter of decorated function name. More...

std::string	parameterName (size_t i) const override
	Returns the name of parameter i of decorated function. More...

void	removeConstraint (const std::string &parName) override
	Remove a constraint of decorated function. More...

void	removeTie (const std::string &parName) override
	Removes the tie off a parameter. More...

bool	removeTie (size_t i) override
	Removes i-th parameter's of decorated function tie. More...

void	setActiveParameter (size_t i, double value) override
	Set new value of i-th active parameter of the decorated function. More...

void	setAttribute (const std::string &attName, const IFunction::Attribute &attValue) override
	Set a value to attribute attName of decorated function. More...

void	setDecoratedFunction (const std::string &wrappedFunctionName)

void	setError (const std::string &name, double err) override
	Set the fitting error for a parameter of decorated function by name. More...

void	setError (size_t i, double err) override
	Set the fitting error for a parameter of decorated function. More...

void	setMatrixWorkspace (std::shared_ptr< const MatrixWorkspace > workspace, size_t wi, double startX, double endX) override
	Set matrix workspace. More...

void	setParameter (const std::string &name, const double &value, bool explicitlySet=true) override
	Set parameter of decorated function by name. More...

void	setParameter (size_t i, const double &value, bool explicitlySet=true) override
	Set i-th parameter of decorated function. More...

void	setParameterDescription (const std::string &name, const std::string &description) override
	Set description of parameter of decorated function by name. More...

void	setParameterDescription (size_t i, const std::string &description) override
	Set i-th parameter description of decorated function. More...

void	setUpForFit () override
	Set parameters of decorated function to satisfy constraints. More...

void	setWorkspace (std::shared_ptr< const Workspace > ws) override
	Set the workspace. More...

void	tie (const std::string &parName, const std::string &expr, bool isDefault=false) override
	Tie a parameter of decorated function to other parameters (or a constant). More...

Public Member Functions inherited from Mantid::API::IFunction
std::string	asString () const
	Writes itself into a string. More...

bool	cancellationRequestReceived () const
	Returns true if a progress reporter is set & evalaution has been requested to stop. More...

virtual const std::vector< std::string >	categories () const
	Function to return all of the categories that contain this algorithm. More...

virtual const std::string	category () const
	The categories the Fit function belong to. More...

virtual const std::string	categorySeparator () const
	Function to return the sperator token for the category string. More...

virtual std::shared_ptr< IFunction >	clone () const
	Virtual copy constructor. More...

virtual int64_t	estimateNoProgressCalls () const
	Returns an estimate of the number of progress reports a single evaluation of the function will have. More...

virtual void	function (const FunctionDomain &domain, FunctionValues &values) const =0
	Evaluates the function for all arguments in the domain. More...

virtual void	functionDeriv (const FunctionDomain &domain, Jacobian &jacobian)
	Derivatives of function with respect to active parameters. More...

	IFunction ()
	Constructor. More...

	IFunction (const IFunction &)=delete
	No copying. More...

virtual void	initialize ()
	Iinialize the function. More...

virtual void	iterationFinished ()
	Called at the end of an iteration. More...

virtual void	iterationStarting ()
	Called at the start of each iteration. More...

virtual std::string	name () const =0
	Returns the function's name. More...

IFunction &	operator= (const IFunction &)=delete
	No copying. More...

virtual void	registerFunctionUsage (bool internal)
	Registers the usage of the algorithm with the UsageService. More...

void	reportProgress (const std::string &msg="") const
	Reports progress with an optional message. More...

virtual void	setMatrixWorkspace (std::shared_ptr< const API::MatrixWorkspace > workspace, size_t wi, double startX, double endX)
	Set matrix workspace. More...

void	setProgressReporter (std::shared_ptr< Kernel::ProgressBase > reporter)
	Attach a progress reporter. More...

virtual void	setWorkspace (std::shared_ptr< const Workspace > ws)
	Set the workspace. More...

virtual	~IFunction ()
	Virtual destructor. More...

bool	isFixed (size_t i) const
	Check if a parameter i is fixed. More...

bool	isFixedByDefault (size_t i) const
	Check if a parameter i is fixed by default (not by user). More...

void	fix (size_t i, bool isDefault=false)
	Removes a parameter i from the list of active. More...

void	unfix (size_t i)
	Restores a declared parameter i to the active status. More...

void	fixParameter (const std::string &name, bool isDefault=false)
	Fix a parameter. More...

void	unfixParameter (const std::string &name)
	Free a parameter. More...

void	fixAll (bool isDefault=false)
	Fix all parameters. More...

void	unfixAll ()
	Free all parameters. More...

void	unfixAllDefault ()
	Free all parameters fixed by default. More...

void	fixAllActive (bool isDefault=false)
	Fix all active parameters. More...

std::vector< std::string >	getParameterNames () const
	Return a vector with all parameter names. More...

virtual std::string	nameOfActive (size_t i) const
	Returns the name of active parameter i. More...

virtual std::string	descriptionOfActive (size_t i) const
	Returns the name of active parameter i. More...

bool	isActive (size_t i) const
	Check if an active parameter i is actually active. More...

virtual void	addTies (const std::string &ties, bool isDefault=false)
	Add several ties. More...

virtual bool	ignoreTie (const ParameterTie &) const
	Ignore a tie. More...

void	sortTies ()
	Put all ties in order in which they will be applied correctly. More...

std::string	writeTies () const
	Write a parameter tie to a string. More...

virtual void	addConstraints (const std::string &str, bool isDefault=false)
	Add a list of conatraints from a string. More...

virtual void	setConstraintPenaltyFactor (const std::string &parName, const double &c)
	Set a constraint penalty. More...

std::string	writeConstraints () const
	Write a parameter constraint to a string. More...

virtual void	clearConstraints ()
	Remove all constraints. More...

virtual std::string	attributeName (size_t index) const
	Get name of ith attribute. More...

template<typename T >
void	setAttributeValue (const std::string &attName, const T &value)
	Set an attribute value. More...

void	setAttributeValue (const std::string &attName, const char *value)
	Overload for const char* values. More...

void	setAttributeValue (const std::string &attName, const std::string &value)
	Set string attribute by value. More...

virtual std::shared_ptr< IFunction >	getFunction (size_t i) const
	Returns the pointer to i-th child function. More...

virtual std::size_t	nFunctions () const
	Number of child functions. More...

virtual size_t	getValuesSize (const FunctionDomain &domain) const
	Get number of values for a given domain. More...

virtual size_t	getNumberDomains () const
	Get number of domains required by this function. More...

virtual std::vector< std::shared_ptr< IFunction > >	createEquivalentFunctions () const
	Split this function (if needed) into a list of independent functions. More...

void	calNumericalDeriv (const FunctionDomain &domain, Jacobian &jacobian)
	Calculate numerical derivatives. More...

double	calculateStepSize (const double parameterValue) const
	Calculate step size for the given parameter value. More...

void	setCovarianceMatrix (const std::shared_ptr< Kernel::Matrix< double > > &covar)
	Set the covariance matrix. More...

std::shared_ptr< const Kernel::Matrix< double > >	getCovarianceMatrix () const
	Get the covariance matrix. More...

void	setReducedChiSquared (double chi2)
	Set the reduced chi^2. More...

double	getReducedChiSquared () const
	Get the reduced chi^2. More...

void	setParallel (bool on)
	Set the parallel hint. More...

bool	isParallel () const
	Get the parallel hint. More...

void	setHandler (std::unique_ptr< FunctionHandler > handler)
	Set a function handler. More...

FunctionHandler *	getHandler () const
	Return the handler. More...

virtual void	setStepSizeMethod (const StepSizeMethod method)
	Sets the StepSizeMethod to use when calculation the step size. More...

Additional Inherited Members
Public Types inherited from Mantid::API::IFunction
enum	ParameterStatus { Active , Fixed , FixedByDefault , Tied }
	Describe parameter status in relation to fitting: Active: Fit varies such parameter directly. More...

enum class	StepSizeMethod { DEFAULT , SQRT_EPSILON }
	Describes the method in which the step size will be calculated: DEFAULT: Uses the traditional Mantid method of calculating the step size. More...

Protected Member Functions inherited from Mantid::API::FunctionParameterDecorator
void	addTie (std::unique_ptr< ParameterTie >) override
	Forwads addTie-call to the decorated function. More...

virtual void	beforeDecoratedFunctionSet (const IFunction_sptr &fn)
	Function that is called before the decorated function is set. More...

void	declareParameter (const std::string &name, double initValue, const std::string &description) override
	Does nothing, function does not have parameters. More...

ParameterStatus	getParameterStatus (size_t i) const override
	Get status of parameter. More...

void	init () override
	Does nothing. More...

void	setDecoratedFunctionPrivate (const IFunction_sptr &fn)

void	setParameterStatus (size_t i, ParameterStatus status) override
	Change status of parameter. More...

void	throwIfNoFunctionSet () const
	Throws std::runtime_error when m_wrappedFunction is not set. More...

Protected Member Functions inherited from Mantid::API::IFunction
double	convertValue (double value, Kernel::Unit_sptr &outUnit, const std::shared_ptr< const MatrixWorkspace > &ws, size_t wsIndex) const
	Convert a value from one unit (inUnit) to unit defined in workspace (ws) More...

void	convertValue (std::vector< double > &values, Kernel::Unit_sptr &outUnit, const std::shared_ptr< const MatrixWorkspace > &ws, size_t wsIndex) const
	Convert values from unit defined in workspace (ws) to outUnit. More...

virtual void	declareAttributes ()
	Override to declare function attributes. More...

virtual void	declareParameters ()
	Override to declare function parameters. More...

void	declareAttribute (const std::string &name, const API::IFunction::Attribute &defaultValue)
	Declare a single attribute. More...

void	declareAttribute (const std::string &name, const API::IFunction::Attribute &defaultValue, const Kernel::IValidator &validator)
	Declare a single attribute with validator. More...

void	checkAttributeName (const std::string &name)
	Check Attribute to declare does not already exist. More...

void	storeAttributeValue (const std::string &name, const API::IFunction::Attribute &value)
	Store an attribute's value. More...

void	storeReadOnlyAttribute (const std::string &name, const API::IFunction::Attribute &value) const
	A read-only ("mutable") attribute can be stored in a const method. More...

bool	hasOrderedTies () const

void	applyOrderedTies ()

virtual std::string	writeToString (const std::string &parentLocalAttributesStr="") const
	Writes itself into a string. More...

Protected Attributes inherited from Mantid::API::FunctionParameterDecorator
IFunction_sptr	m_wrappedFunction

Protected Attributes inherited from Mantid::API::IFunction
bool	m_isParallel
	Flag to hint that the function is being used in parallel computations. More...

std::unique_ptr< FunctionHandler >	m_handler
	Pointer to a function handler. More...

std::shared_ptr< Kernel::ProgressBase >	m_progReporter
	Pointer to the progress handler. More...

Detailed Description

IPawleyFunction.

This abstract class defines the interface of a PawleyFunction. An implementation can be found in CurveFitting/PawleyFunction. This interface exists so that the function can be used in modules outside CurveFitting.

Author: Michael Wedel, Paul Scherrer Institut - SINQ

Date: 11/03/2015

Definition at line 25 of file IPawleyFunction.h.

Constructor & Destructor Documentation

◆ IPawleyFunction()

Mantid::API::IPawleyFunction::IPawleyFunction ( )

Default constructor.

Definition at line 11 of file IPawleyFunction.cpp.

Member Function Documentation

◆ addPeak()

virtual void Mantid::API::IPawleyFunction::addPeak	(	const Kernel::V3D &	hkl,
		double	fwhm,
		double	height
	)

pure virtual

Add a peak with the given parameters.

Implemented in Mantid::CurveFitting::Functions::PawleyFunction.

◆ clearPeaks()

virtual void Mantid::API::IPawleyFunction::clearPeaks ( )

pure virtual

Removes all peaks from the function.

Implemented in Mantid::CurveFitting::Functions::PawleyFunction.

◆ getPeakCount()

virtual size_t Mantid::API::IPawleyFunction::getPeakCount ( ) const

pure virtual

Returns the number of peaks in the function.

Implemented in Mantid::CurveFitting::Functions::PawleyFunction.

◆ getPeakFunction()

virtual IPeakFunction_sptr Mantid::API::IPawleyFunction::getPeakFunction ( size_t i ) const

pure virtual

Returns the profile function stored for the i-th peak.

Implemented in Mantid::CurveFitting::Functions::PawleyFunction.

◆ getPeakHKL()

virtual Kernel::V3D Mantid::API::IPawleyFunction::getPeakHKL ( size_t i ) const

pure virtual

Returns the Miller indices stored for the i-th peak.

Implemented in Mantid::CurveFitting::Functions::PawleyFunction.

◆ setLatticeSystem()

virtual void Mantid::API::IPawleyFunction::setLatticeSystem ( const std::string & crystalSystem )

pure virtual

A string that names the crystal system.

Implemented in Mantid::CurveFitting::Functions::PawleyFunction.

◆ setPeaks()

virtual void Mantid::API::IPawleyFunction::setPeaks	(	const std::vector< Kernel::V3D > &	hkls,
		double	fwhm,
		double	height
	)

pure virtual

Assign several peaks with the same fwhm/height parameters.

Implemented in Mantid::CurveFitting::Functions::PawleyFunction.

◆ setProfileFunction()

virtual void Mantid::API::IPawleyFunction::setProfileFunction ( const std::string & profileFunction )

pure virtual

Sets the name of the profile function used for the reflections.

Implemented in Mantid::CurveFitting::Functions::PawleyFunction.

◆ setUnitCell()

virtual void Mantid::API::IPawleyFunction::setUnitCell ( const std::string & unitCellString )

pure virtual

Set the function parameters according to the supplied unit cell.

Implemented in Mantid::CurveFitting::Functions::PawleyFunction.

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

Framework/API/inc/MantidAPI/IPawleyFunction.h
Framework/API/src/IPawleyFunction.cpp

Public Member Functions

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ IPawleyFunction()

Member Function Documentation

◆ addPeak()

◆ clearPeaks()

◆ getPeakCount()

◆ getPeakFunction()

◆ getPeakHKL()

◆ setLatticeSystem()

◆ setPeaks()

◆ setProfileFunction()

◆ setUnitCell()