This function is used internally by PawleyFunction to hold the unit cell parameters as well as the ZeroShift parameter. More...

#include <PawleyFunction.h>

Inheritance diagram for Mantid::CurveFitting::Functions::PawleyParameterFunction:

Public Member Functions
void	function (const API::FunctionDomain &domain, API::FunctionValues &values) const override
	This method does nothing. More...

void	functionDeriv (const API::FunctionDomain &domain, API::Jacobian &jacobian) override
	This method does nothing. More...

Geometry::PointGroup::LatticeSystem	getLatticeSystem () const
	Returns the crystal system. More...

std::string	getProfileFunctionCenterParameterName () const
	Returns the name of the stored function's center parameter. More...

std::string	getProfileFunctionName () const
	Returns the stored profile function name. More...

Geometry::UnitCell	getUnitCellFromParameters () const
	Returns a UnitCell object constructed from the function's parameters. More...

std::string	name () const override
	Returns the function name. More...

	PawleyParameterFunction ()
	Constructor. More...

void	setAttribute (const std::string &attName, const Attribute &attValue) override
	Sets the supplied attribute value. More...

void	setParametersFromUnitCell (const Geometry::UnitCell &cell)
	Sets the function's parameters from the supplied UnitCell. 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 double	activeParameter (size_t i) const
	Value of i-th active parameter. More...

virtual void	setActiveParameter (size_t i, double value)
	Set new value of i-th active parameter. 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	tie (const std::string &parName, const std::string &expr, bool isDefault=false)
	Tie a parameter to other parameters (or a constant) More...

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

virtual void	applyTies ()
	Apply the ties. More...

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

virtual void	clearTies ()
	Remove all ties. More...

virtual bool	removeTie (size_t i)
	Removes i-th parameter's tie. More...

virtual ParameterTie *	getTie (size_t i) const
	Get the tie of i-th parameter. 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	addConstraint (std::unique_ptr< IConstraint > ic)
	Add a constraint to function. More...

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

virtual void	removeConstraint (const std::string &parName)
	Remove a constraint. 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 size_t	nAttributes () const
	Returns the number of attributes associated with the function. More...

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

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

virtual Attribute	getAttribute (const std::string &name) const
	Return a value of attribute attName. More...

virtual bool	hasAttribute (const std::string &name) const
	Check if attribute attName exists. 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 void	setUpForFit ()
	Set up the function for a fit. 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...

Public Member Functions inherited from Mantid::API::ParamFunction
IFunction_sptr	getContainingFunction (const ParameterReference &ref) const
	Get the containing function. More...

IFunction_sptr	getContainingFunction (IFunction_sptr fun)
	Get the containing function. More...

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

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

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

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

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

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

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

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

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

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

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

	ParamFunction ()
	Default constructor. More...

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

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

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

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

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

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

Protected Member Functions
void	addAngleConstraint (const std::string &parameterName)
	Adds a default constraint so cell angles are in the range 0 to 180. More...

void	addLengthConstraint (const std::string &parameterName)
	Adds a default constraint so that cell edge lengths can not be less than 0. More...

void	createLatticeSystemParameters (Geometry::PointGroup::LatticeSystem latticeSystem)
	This method clears all parameters and declares parameters according to the supplied crystal system. More...

void	init () override
	Declares attributes and generates parameters based on the defaults. More...

void	setCenterParameterNameFromFunction (const API::IPeakFunction_sptr &profileFunction)
	Tries to extract and store the center parameter name from the function. More...

void	setLatticeSystem (const std::string &latticeSystem)
	Assigns the lattice system. More...

void	setProfileFunction (const std::string &profileFunction)
	Sets the profile function. 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...

virtual void	addTie (std::unique_ptr< ParameterTie > tie)
	Add a new tie. Derived classes must provide storage for ties. More...

bool	hasOrderedTies () const

void	applyOrderedTies ()

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

Protected Member Functions inherited from Mantid::API::ParamFunction
void	clearAllParameters ()
	Nonvirtual member which removes all declared parameters. More...

void	declareParameter (const std::string &name, double initValue=0, const std::string &description="") override
	Declare a new parameter. More...

virtual double *	getParameterAddress (size_t i)
	Get the address of the parameter. For use in UserFunction with mu::Parser. More...

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

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

Protected Attributes
Geometry::PointGroup::LatticeSystem	m_latticeSystem

std::string	m_profileFunctionCenterParameterName

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...

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...

Detailed Description

This function is used internally by PawleyFunction to hold the unit cell parameters as well as the ZeroShift parameter.

The function and functionDeriv- methods have been implemented to do nothing, the calculation of the spectrum that results from the unit cell is calculated in PawleyFunction.

Additionally it stores the crystal system and the name of the profile function that is used to model the Bragg peaks as attributes.

Definition at line 34 of file PawleyFunction.h.

Constructor & Destructor Documentation

◆ PawleyParameterFunction()

Mantid::CurveFitting::Functions::PawleyParameterFunction::PawleyParameterFunction ( )

Constructor.

Definition at line 36 of file PawleyFunction.cpp.

Member Function Documentation

◆ addAngleConstraint()

void Mantid::CurveFitting::Functions::PawleyParameterFunction::addAngleConstraint ( const std::string & parameterName )

protected

Adds a default constraint so cell angles are in the range 0 to 180.

Definition at line 284 of file PawleyFunction.cpp.

References Mantid::API::IFunction::addConstraint(), and Mantid::API::IFunction::parameterName().

Referenced by createLatticeSystemParameters().

◆ addLengthConstraint()

void Mantid::CurveFitting::Functions::PawleyParameterFunction::addLengthConstraint ( const std::string & parameterName )

protected

Adds a default constraint so that cell edge lengths can not be less than 0.

Definition at line 277 of file PawleyFunction.cpp.

References Mantid::API::IFunction::addConstraint(), and Mantid::API::IFunction::parameterName().

Referenced by createLatticeSystemParameters().

◆ createLatticeSystemParameters()

void Mantid::CurveFitting::Functions::PawleyParameterFunction::createLatticeSystemParameters ( Geometry::PointGroup::LatticeSystem latticeSystem )

protected

This method clears all parameters and declares parameters according to the supplied crystal system.

Definition at line 210 of file PawleyFunction.cpp.

References addAngleConstraint(), addLengthConstraint(), Mantid::API::ParamFunction::clearAllParameters(), and Mantid::API::IFunction::declareParameter().

Referenced by setLatticeSystem().

◆ function()

void Mantid::CurveFitting::Functions::PawleyParameterFunction::function	(	const API::FunctionDomain &	domain,
		API::FunctionValues &	values
	)		const

overridevirtual

This method does nothing.

Implements Mantid::API::IFunction.

Definition at line 150 of file PawleyFunction.cpp.

References UNUSED_ARG.

◆ functionDeriv()

void Mantid::CurveFitting::Functions::PawleyParameterFunction::functionDeriv	(	const API::FunctionDomain &	domain,
		API::Jacobian &	jacobian
	)

overridevirtual

This method does nothing.

Reimplemented from Mantid::API::IFunction.

Definition at line 156 of file PawleyFunction.cpp.

References UNUSED_ARG.

◆ getLatticeSystem()

PointGroup::LatticeSystem Mantid::CurveFitting::Functions::PawleyParameterFunction::getLatticeSystem ( ) const

Returns the crystal system.

Definition at line 59 of file PawleyFunction.cpp.

References m_latticeSystem.

◆ getProfileFunctionCenterParameterName()

std::string Mantid::CurveFitting::Functions::PawleyParameterFunction::getProfileFunctionCenterParameterName ( ) const

inline

Returns the name of the stored function's center parameter.

Definition at line 52 of file PawleyFunction.h.

◆ getProfileFunctionName()

std::string Mantid::CurveFitting::Functions::PawleyParameterFunction::getProfileFunctionName ( ) const

inline

Returns the stored profile function name.

Definition at line 49 of file PawleyFunction.h.

◆ getUnitCellFromParameters()

UnitCell Mantid::CurveFitting::Functions::PawleyParameterFunction::getUnitCellFromParameters ( ) const

Returns a UnitCell object constructed from the function's parameters.

Definition at line 62 of file PawleyFunction.cpp.

References Mantid::API::IFunction::getError(), Mantid::API::IFunction::getParameter(), m_latticeSystem, and Mantid::Geometry::UnitCell::setError().

◆ init()

void Mantid::CurveFitting::Functions::PawleyParameterFunction::init ( )

overrideprotectedvirtual

Declares attributes and generates parameters based on the defaults.

Reimplemented from Mantid::API::IFunction.

Definition at line 162 of file PawleyFunction.cpp.

References Mantid::API::IFunction::declareAttribute(), setLatticeSystem(), and setProfileFunction().

◆ name()

std::string Mantid::CurveFitting::Functions::PawleyParameterFunction::name ( ) const

inlineoverridevirtual

Returns the function name.

Implements Mantid::API::IFunction.

Definition at line 40 of file PawleyFunction.h.

◆ setAttribute()

void Mantid::CurveFitting::Functions::PawleyParameterFunction::setAttribute	(	const std::string &	attName,
		const Attribute &	attValue
	)

overridevirtual

Sets the supplied attribute value.

The function calls ParamFunction::setAttribute, but performs additional actions for latticeSystem and ProfileFunction.

Parameters

attName	:: Name of the attribute
attValue	:: Value of the attribute

Reimplemented from Mantid::API::IFunction.

Definition at line 48 of file PawleyFunction.cpp.

References Mantid::API::IFunction::Attribute::asString(), setLatticeSystem(), and setProfileFunction().

◆ setCenterParameterNameFromFunction()

void Mantid::CurveFitting::Functions::PawleyParameterFunction::setCenterParameterNameFromFunction ( const API::IPeakFunction_sptr & profileFunction )

protected

Tries to extract and store the center parameter name from the function.

Definition at line 291 of file PawleyFunction.cpp.

References m_profileFunctionCenterParameterName.

Referenced by setProfileFunction().

◆ setLatticeSystem()

void Mantid::CurveFitting::Functions::PawleyParameterFunction::setLatticeSystem ( const std::string & latticeSystem )

protected

Assigns the lattice system.

This method takes the name of a lattice system (case insensitive) and stores it. Furthermore it creates the necessary parameters, which means that after calling this function, PawleyParameterFunction potentially exposes a different number of parameters. The parameters are constrained to physically meaningful values (angles between 0 and 180 degrees, cell edges above 0).

Parameters

latticeSystem :: Crystal system, case insensitive.

Definition at line 202 of file PawleyFunction.cpp.

References createLatticeSystemParameters(), Mantid::Geometry::getLatticeSystemFromString(), and m_latticeSystem.

Referenced by init(), and setAttribute().

◆ setParametersFromUnitCell()

void Mantid::CurveFitting::Functions::PawleyParameterFunction::setParametersFromUnitCell ( const Geometry::UnitCell & cell )

Sets the function's parameters from the supplied UnitCell.

Definition at line 116 of file PawleyFunction.cpp.

References Mantid::Geometry::UnitCell::a(), Mantid::Geometry::UnitCell::alpha(), Mantid::Geometry::UnitCell::b(), Mantid::Geometry::UnitCell::beta(), Mantid::Geometry::UnitCell::c(), Mantid::Geometry::UnitCell::gamma(), and Mantid::API::IFunction::setParameter().

◆ setProfileFunction()

void Mantid::CurveFitting::Functions::PawleyParameterFunction::setProfileFunction ( const std::string & profileFunction )

protected

Sets the profile function.

This method takes a function name and tries to create the corresponding function through FunctionFactory. Then it checks whether the function inherits from IPeakFunction and determines the centre parameter to store it.

Parameters

profileFunction :: Name of an IPeakFunction implementation.

Definition at line 179 of file PawleyFunction.cpp.

References Mantid::Kernel::SingletonHolder< T >::Instance(), and setCenterParameterNameFromFunction().

Referenced by init(), and setAttribute().

Member Data Documentation

◆ m_latticeSystem

Geometry::PointGroup::LatticeSystem Mantid::CurveFitting::Functions::PawleyParameterFunction::m_latticeSystem

protected

Definition at line 70 of file PawleyFunction.h.

Referenced by getLatticeSystem(), getUnitCellFromParameters(), and setLatticeSystem().

◆ m_profileFunctionCenterParameterName

std::string Mantid::CurveFitting::Functions::PawleyParameterFunction::m_profileFunctionCenterParameterName

protected

Definition at line 71 of file PawleyFunction.h.

Referenced by setCenterParameterNameFromFunction().

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

Framework/CurveFitting/inc/MantidCurveFitting/Functions/PawleyFunction.h
Framework/CurveFitting/src/Functions/PawleyFunction.cpp

Public Member Functions

Protected Member Functions

Protected Attributes

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ PawleyParameterFunction()

Member Function Documentation

◆ addAngleConstraint()

◆ addLengthConstraint()

◆ createLatticeSystemParameters()

◆ function()

◆ functionDeriv()

◆ getLatticeSystem()

◆ getProfileFunctionCenterParameterName()

◆ getProfileFunctionName()

◆ getUnitCellFromParameters()

◆ init()

◆ name()

◆ setAttribute()

◆ setCenterParameterNameFromFunction()

◆ setLatticeSystem()

◆ setParametersFromUnitCell()

◆ setProfileFunction()

Member Data Documentation

◆ m_latticeSystem

◆ m_profileFunctionCenterParameterName