The Pawley approach to obtain lattice parameters from a powder diffractogram works by placing peak profiles at d-values (which result from the lattice parameters and the Miller indices of each peak) and fitting the total profile to the recorded diffractogram. More...

#include <PawleyFunction.h>

Inheritance diagram for Mantid::CurveFitting::Functions::PawleyFunction:

Public Member Functions
void	addPeak (const Kernel::V3D &hkl, double fwhm, double height) override
	Adds a peak with the supplied FWHM and height. More...

void	clearPeaks () override
	Removes all peaks from the function. More...

void	function (const API::FunctionDomain &domain, API::FunctionValues &values) const override
	Calculates the function values on the supplied domain. More...

void	functionDeriv (const API::FunctionDomain &domain, API::Jacobian &jacobian) override
	Derivates are calculated numerically. More...

PawleyParameterFunction_sptr	getPawleyParameterFunction () const
	Returns the internally stored PawleyParameterFunction. More...

size_t	getPeakCount () const override
	Returns the number of peaks that are stored in the function. More...

API::IPeakFunction_sptr	getPeakFunction (size_t i) const override
	Returns the profile function stored for the i-th peak. More...

Kernel::V3D	getPeakHKL (size_t i) const override
	Return the HKL of the i-th peak. More...

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

	PawleyFunction ()
	Constructor. More...

void	setLatticeSystem (const std::string &latticeSystem) override
	Sets the crystal system on the internal parameter function and updates the exposed parameters. More...

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

void	setPeaks (const std::vector< Kernel::V3D > &hkls, double fwhm, double height) override
	Clears peaks and adds a peak for each hkl, all with the same FWHM and height. More...

void	setProfileFunction (const std::string &profileFunction) override
	Sets the profile function and replaces already existing functions in the internally stored CompositeFunction. More...

void	setUnitCell (const std::string &unitCellString) override
	Sets the unit cell from a string with either 6 or 3 space-separated numbers. More...

Public Member Functions inherited from Mantid::API::IPawleyFunction
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...

Protected Member Functions
void	beforeDecoratedFunctionSet (const API::IFunction_sptr &fn) override
	Checks that the decorated function has the correct structure. More...

size_t	calculateFunctionValues (const API::IPeakFunction_sptr &peak, const API::FunctionDomain1D &domain, API::FunctionValues &localValues) const

double	getTransformedCenter (double d) const
	Transform d value to workspace unit. More...

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

void	setPeakPositions (const std::string &centreName, double zeroShift, const Geometry::UnitCell &cell) const

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
API::CompositeFunction_sptr	m_compositeFunction

Kernel::Unit_sptr	m_dUnit

std::vector< Kernel::V3D >	m_hkls

PawleyParameterFunction_sptr	m_pawleyParameterFunction

API::CompositeFunction_sptr	m_peakProfileComposite

int	m_peakRadius

Kernel::Unit_sptr	m_wsUnit

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...

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

The Pawley approach to obtain lattice parameters from a powder diffractogram works by placing peak profiles at d-values (which result from the lattice parameters and the Miller indices of each peak) and fitting the total profile to the recorded diffractogram.

Depending on the chosen crystal system, this function exposes the appropriate lattice parameters as parameters, as well as profile parameters of the individual peak functions, except the peak locations, which are a direct result of their HKLs in combination with the unit cell.

Author: Michael Wedel, Paul Scherrer Institut - SINQ

Date: 11/03/2015

Definition at line 91 of file PawleyFunction.h.

Constructor & Destructor Documentation

◆ PawleyFunction()

Mantid::CurveFitting::Functions::PawleyFunction::PawleyFunction ( )

Constructor.

Definition at line 301 of file PawleyFunction.cpp.

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

Member Function Documentation

◆ addPeak()

void Mantid::CurveFitting::Functions::PawleyFunction::addPeak	(	const Kernel::V3D &	hkl,
		double	fwhm,
		double	height
	)

overridevirtual

Adds a peak with the supplied FWHM and height.

Implements Mantid::API::IPawleyFunction.

Definition at line 474 of file PawleyFunction.cpp.

References height, Mantid::Kernel::SingletonHolder< T >::Instance(), m_compositeFunction, m_hkls, m_pawleyParameterFunction, and m_peakProfileComposite.

Referenced by setPeaks().

◆ beforeDecoratedFunctionSet()

void Mantid::CurveFitting::Functions::PawleyFunction::beforeDecoratedFunctionSet ( const API::IFunction_sptr & fn )

overrideprotectedvirtual

Checks that the decorated function has the correct structure.

Reimplemented from Mantid::API::FunctionParameterDecorator.

Definition at line 529 of file PawleyFunction.cpp.

References Mantid::Kernel::SingletonHolder< T >::Instance(), m_compositeFunction, m_pawleyParameterFunction, and m_peakProfileComposite.

◆ calculateFunctionValues()

size_t Mantid::CurveFitting::Functions::PawleyFunction::calculateFunctionValues	(	const API::IPeakFunction_sptr &	peak,
		const API::FunctionDomain1D &	domain,
		API::FunctionValues &	localValues
	)		const

protected

Definition at line 387 of file PawleyFunction.cpp.

References Mantid::API::FunctionDomain1D::getPointerAt(), Mantid::API::FunctionValues::getPointerToCalculated(), m_peakRadius, n, Mantid::API::FunctionValues::reset(), and Mantid::API::FunctionDomain1D::size().

Referenced by function().

◆ clearPeaks()

void Mantid::CurveFitting::Functions::PawleyFunction::clearPeaks ( )

overridevirtual

Removes all peaks from the function.

Implements Mantid::API::IPawleyFunction.

Definition at line 456 of file PawleyFunction.cpp.

References Mantid::Kernel::SingletonHolder< T >::Instance(), m_compositeFunction, m_hkls, and m_peakProfileComposite.

Referenced by setPeaks().

◆ function()

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

overridevirtual

Calculates the function values on the supplied domain.

This function is the core of PawleyFunction. It calculates the d-value for each stored HKL from the unit cell that is the result of the parameters stored in the internal PawleyParameterFunction and adds the ZeroShift parameter. The value is set as center parameter on the internally stored PeakFunctions.

Parameters

domain	:: Function domain.
values	:: Function values.

Implements Mantid::API::IFunction.

Definition at line 425 of file PawleyFunction.cpp.

References Mantid::API::FunctionValues::addToCalculated(), calculateFunctionValues(), m_pawleyParameterFunction, m_peakProfileComposite, setPeakPositions(), and Mantid::API::FunctionValues::zeroCalculated().

◆ functionDeriv()

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

inlineoverridevirtual

Derivates are calculated numerically.

Reimplemented from Mantid::API::IFunction.

Definition at line 108 of file PawleyFunction.h.

◆ getPawleyParameterFunction()

PawleyParameterFunction_sptr Mantid::CurveFitting::Functions::PawleyFunction::getPawleyParameterFunction ( ) const

Returns the internally stored PawleyParameterFunction.

Definition at line 516 of file PawleyFunction.cpp.

References m_pawleyParameterFunction.

◆ getPeakCount()

size_t Mantid::CurveFitting::Functions::PawleyFunction::getPeakCount ( ) const

overridevirtual

Returns the number of peaks that are stored in the function.

Implements Mantid::API::IPawleyFunction.

Definition at line 496 of file PawleyFunction.cpp.

References m_hkls.

◆ getPeakFunction()

IPeakFunction_sptr Mantid::CurveFitting::Functions::PawleyFunction::getPeakFunction ( size_t i ) const

overridevirtual

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

Implements Mantid::API::IPawleyFunction.

Definition at line 498 of file PawleyFunction.cpp.

References m_hkls, and m_peakProfileComposite.

◆ getPeakHKL()

Kernel::V3D Mantid::CurveFitting::Functions::PawleyFunction::getPeakHKL ( size_t i ) const

overridevirtual

Return the HKL of the i-th peak.

Implements Mantid::API::IPawleyFunction.

Definition at line 507 of file PawleyFunction.cpp.

References m_hkls.

◆ getTransformedCenter()

double Mantid::CurveFitting::Functions::PawleyFunction::getTransformedCenter ( double d ) const

protected

Transform d value to workspace unit.

Definition at line 371 of file PawleyFunction.cpp.

References Mantid::Geometry::d, Mantid::Kernel::DeltaEMode::Elastic, m_dUnit, m_wsUnit, and Mantid::Kernel::UnitConversion::run().

Referenced by setPeakPositions().

◆ init()

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

overrideprotectedvirtual

Does nothing.

Reimplemented from Mantid::API::FunctionParameterDecorator.

Definition at line 518 of file PawleyFunction.cpp.

References Mantid::Kernel::SingletonHolder< T >::Instance(), m_compositeFunction, m_dUnit, and Mantid::API::FunctionParameterDecorator::setDecoratedFunction().

◆ name()

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

inlineoverridevirtual

Returns the name of the function.

Implements Mantid::API::IFunction.

Definition at line 96 of file PawleyFunction.h.

◆ setLatticeSystem()

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

overridevirtual

Sets the crystal system on the internal parameter function and updates the exposed parameters.

Implements Mantid::API::IPawleyFunction.

Definition at line 331 of file PawleyFunction.cpp.

References m_compositeFunction, and m_pawleyParameterFunction.

◆ setMatrixWorkspace()

void Mantid::CurveFitting::Functions::PawleyFunction::setMatrixWorkspace	(	std::shared_ptr< const API::MatrixWorkspace >	workspace,
		size_t	wi,
		double	startX,
		double	endX
	)

overridevirtual

Set matrix workspace.

Initialize the function providing it the workspace.

Parameters

workspace	:: The workspace to set
wi	:: The workspace index
startX	:: The lower bin index
endX	:: The upper bin index

Reimplemented from Mantid::API::FunctionParameterDecorator.

Definition at line 308 of file PawleyFunction.cpp.

References m_dUnit, Mantid::API::FunctionParameterDecorator::m_wrappedFunction, m_wsUnit, Mantid::API::Axis::unit(), and workspace.

◆ setPeakPositions()

void Mantid::CurveFitting::Functions::PawleyFunction::setPeakPositions	(	const std::string &	centreName,
		double	zeroShift,
		const Geometry::UnitCell &	cell
	)		const

protected

Definition at line 379 of file PawleyFunction.cpp.

References Mantid::Geometry::UnitCell::d(), getTransformedCenter(), m_hkls, and m_peakProfileComposite.

Referenced by function().

◆ setPeaks()

void Mantid::CurveFitting::Functions::PawleyFunction::setPeaks	(	const std::vector< Kernel::V3D > &	hkls,
		double	fwhm,
		double	height
	)

overridevirtual

Clears peaks and adds a peak for each hkl, all with the same FWHM and height.

Implements Mantid::API::IPawleyFunction.

Definition at line 465 of file PawleyFunction.cpp.

References addPeak(), clearPeaks(), and height.

◆ setProfileFunction()

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

overridevirtual

Sets the profile function and replaces already existing functions in the internally stored CompositeFunction.

Implements Mantid::API::IPawleyFunction.

Definition at line 338 of file PawleyFunction.cpp.

References Mantid::Kernel::SingletonHolder< T >::Instance(), m_compositeFunction, m_pawleyParameterFunction, and m_peakProfileComposite.

◆ setUnitCell()

void Mantid::CurveFitting::Functions::PawleyFunction::setUnitCell ( const std::string & unitCellString )

overridevirtual

Sets the unit cell from a string with either 6 or 3 space-separated numbers.

Implements Mantid::API::IPawleyFunction.

Definition at line 366 of file PawleyFunction.cpp.

References m_pawleyParameterFunction, and Mantid::Geometry::strToUnitCell().

Member Data Documentation

◆ m_compositeFunction

API::CompositeFunction_sptr Mantid::CurveFitting::Functions::PawleyFunction::m_compositeFunction

protected

Definition at line 133 of file PawleyFunction.h.

Referenced by addPeak(), beforeDecoratedFunctionSet(), clearPeaks(), init(), setLatticeSystem(), and setProfileFunction().

◆ m_dUnit

Kernel::Unit_sptr Mantid::CurveFitting::Functions::PawleyFunction::m_dUnit

protected

Definition at line 139 of file PawleyFunction.h.

Referenced by getTransformedCenter(), init(), and setMatrixWorkspace().

◆ m_hkls

std::vector<Kernel::V3D> Mantid::CurveFitting::Functions::PawleyFunction::m_hkls

protected

Definition at line 137 of file PawleyFunction.h.

Referenced by addPeak(), clearPeaks(), getPeakCount(), getPeakFunction(), getPeakHKL(), and setPeakPositions().

◆ m_pawleyParameterFunction

PawleyParameterFunction_sptr Mantid::CurveFitting::Functions::PawleyFunction::m_pawleyParameterFunction

protected

Definition at line 134 of file PawleyFunction.h.

Referenced by addPeak(), beforeDecoratedFunctionSet(), function(), getPawleyParameterFunction(), setLatticeSystem(), setProfileFunction(), and setUnitCell().

◆ m_peakProfileComposite

API::CompositeFunction_sptr Mantid::CurveFitting::Functions::PawleyFunction::m_peakProfileComposite

protected

Definition at line 135 of file PawleyFunction.h.

Referenced by addPeak(), beforeDecoratedFunctionSet(), clearPeaks(), function(), getPeakFunction(), setPeakPositions(), and setProfileFunction().

◆ m_peakRadius

int Mantid::CurveFitting::Functions::PawleyFunction::m_peakRadius

protected

Definition at line 142 of file PawleyFunction.h.

Referenced by calculateFunctionValues().

◆ m_wsUnit

Kernel::Unit_sptr Mantid::CurveFitting::Functions::PawleyFunction::m_wsUnit

protected

Definition at line 140 of file PawleyFunction.h.

Referenced by getTransformedCenter(), and setMatrixWorkspace().

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

◆ PawleyFunction()

Member Function Documentation

◆ addPeak()

◆ beforeDecoratedFunctionSet()

◆ calculateFunctionValues()

◆ clearPeaks()

◆ function()

◆ functionDeriv()

◆ getPawleyParameterFunction()

◆ getPeakCount()

◆ getPeakFunction()

◆ getPeakHKL()

◆ getTransformedCenter()

◆ init()

◆ name()

◆ setLatticeSystem()

◆ setMatrixWorkspace()

◆ setPeakPositions()

◆ setPeaks()

◆ setProfileFunction()

◆ setUnitCell()

Member Data Documentation

◆ m_compositeFunction

◆ m_dUnit

◆ m_hkls

◆ m_pawleyParameterFunction

◆ m_peakProfileComposite

◆ m_peakRadius

◆ m_wsUnit