This implements a resolution function for fitting a single mass in a compton scattering spectrum. More...

#include <ComptonPeakProfile.h>

Inheritance diagram for Mantid::CurveFitting::Functions::ComptonPeakProfile:

Public Member Functions
	ComptonPeakProfile ()
	Default constructor required for factory. 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...

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 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::IFunction1D
virtual void	derivative (const FunctionDomain &domain, FunctionValues &values, const size_t order=1) const

virtual void	derivative1D (double out, const double xValues, const size_t nData, const size_t order) const
	Function to calculate the derivatives of the data set. More...

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

virtual void	function1D (double out, const double xValues, const size_t nData) const =0
	Function you want to fit to. More...

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

virtual void	functionDeriv1D (Jacobian jacobian, const double xValues, const size_t nData)
	Derivatives of function with respect to active parameters. More...

Private Member Functions
void	declareAttributes () override
	Override to declare function attributes. More...

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

std::string	name () const override
	A string identifier for this function. More...

void	setAttribute (const std::string &name, const Attribute &value) override

Function evaluation
void	function1D (double out, const double xValues, const size_t nData) const override
	Calculates the value of the function for each x value and stores in the given output array. More...

void	setUpForFit () override
	Ensure the object is ready to be fitted. More...

void	setWorkspace (std::shared_ptr< const API::Workspace > ws) override
	Cache a copy of the workspace pointer and pull out the parameters. More...

Private Attributes
double	m_efixed
	Final energy of analyser. More...

std::shared_ptr< API::IPeakFunction >	m_gauss
	Gaussian function for lower-energy peaks. More...

double	m_hwhmLorentz
	Calculated value of lorentz width. More...

double	m_mass
	Mass of peak. More...

std::shared_ptr< API::IPeakFunction >	m_voigt
	Voigt function for higher-energy peaks. More...

double	m_voigtCutOff
	Below this value a Voigt is used for profile approximation. More...

size_t	m_wsIndex
	WorkspaceIndex attribute. 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 Types inherited from Mantid::API::IFunction1D
template<typename FunctionType >
using	Function1DMethod = void(FunctionType::)(double , const double *, const size_t) const

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 Member Functions inherited from Mantid::API::IFunction
virtual void	init ()
	Function initialization. Declare function parameters in this method. More...

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...

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::IFunction1D
template<typename EvaluationMethod >
void	calcNumericalDerivative1D (Jacobian jacobian, EvaluationMethod func1D, const double xValues, const size_t nData)
	Calculate a numerical derivative for the 1D data. More...

virtual void	histogram1D (double out, double left, const double right, const size_t nBins) const
	Calculate histogram data for the given bin boundaries. More...

virtual void	histogramDerivative1D (Jacobian jacobian, double left, const double right, const size_t nBins) const
	Derivatives of the histogram1D with respect to active parameters. More...

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...

Static Protected Attributes inherited from Mantid::API::IFunction1D
static Kernel::Logger	g_log
	Logger instance. More...

Detailed Description

This implements a resolution function for fitting a single mass in a compton scattering spectrum.

The function has two domains defined by the VoigtEnergyCutOff attribute:

< VoigtEnergyCutOff: Voigt approximation to spectrum is used
>= VoigtEnergyCutOff: Gaussian approximation to spectrum is used.

Both are normalized by the peak area.

Definition at line 27 of file ComptonPeakProfile.h.

Constructor & Destructor Documentation

◆ ComptonPeakProfile()

Mantid::CurveFitting::Functions::ComptonPeakProfile::ComptonPeakProfile ( )

Default constructor required for factory.

Definition at line 37 of file ComptonPeakProfile.cpp.

Member Function Documentation

◆ declareAttributes()

void Mantid::CurveFitting::Functions::ComptonPeakProfile::declareAttributes ( )

overrideprivatevirtual

Override to declare function attributes.

Reimplemented from Mantid::API::IFunction.

Definition at line 128 of file ComptonPeakProfile.cpp.

References Mantid::API::IFunction::declareAttribute(), m_mass, m_voigtCutOff, and m_wsIndex.

◆ declareParameters()

void Mantid::CurveFitting::Functions::ComptonPeakProfile::declareParameters ( )

overrideprivatevirtual

Override to declare function parameters.

Reimplemented from Mantid::API::IFunction.

Definition at line 122 of file ComptonPeakProfile.cpp.

References Mantid::CurveFitting::Functions::AMP_PARAM, Mantid::API::ParamFunction::declareParameter(), and Mantid::CurveFitting::Functions::WIDTH_PARAM.

◆ function1D()

void Mantid::CurveFitting::Functions::ComptonPeakProfile::function1D	(	double *	out,
		const double *	xValues,
		const size_t	nData
	)		const

overrideprivatevirtual

Calculates the value of the function for each x value and stores in the given output array.

Calculate the function

Parameters

out	An array of size nData to store the results
xValues	The input X data array of size nData.
nData	The length of the out & xValues arrays

Implements Mantid::API::IFunction1D.

Definition at line 51 of file ComptonPeakProfile.cpp.

References Mantid::API::ParamFunction::getParameter(), m_efixed, m_gauss, m_hwhmLorentz, m_voigt, and m_voigtCutOff.

◆ name()

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

overrideprivatevirtual

A string identifier for this function.

Implements Mantid::API::IFunction.

Definition at line 42 of file ComptonPeakProfile.cpp.

Referenced by setAttribute().

◆ setAttribute()

void Mantid::CurveFitting::Functions::ComptonPeakProfile::setAttribute	(	const std::string &	name,
		const Attribute &	value
	)

overrideprivatevirtual

Parameters

name	The name of the attribute
value	The attribute's value

Reimplemented from Mantid::API::IFunction.

Definition at line 138 of file ComptonPeakProfile.cpp.

References m_mass, m_voigtCutOff, m_wsIndex, name(), Mantid::API::IFunction::setAttribute(), and value.

◆ setUpForFit()

void Mantid::CurveFitting::Functions::ComptonPeakProfile::setUpForFit ( )

overrideprivatevirtual

Ensure the object is ready to be fitted.

Reimplemented from Mantid::API::IFunction.

Definition at line 78 of file ComptonPeakProfile.cpp.

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

◆ setWorkspace()

void Mantid::CurveFitting::Functions::ComptonPeakProfile::setWorkspace ( std::shared_ptr< const API::Workspace > ws )

overrideprivatevirtual

Cache a copy of the workspace pointer and pull out the parameters.

Also caches parameters from the instrument Throws if it is not a MatrixWorkspace.

Parameters

ws	The workspace set as input

Reimplemented from Mantid::API::IFunction.

Definition at line 91 of file ComptonPeakProfile.cpp.

References Mantid::CurveFitting::Algorithms::ConvertToYSpace::calculateY(), Mantid::PhysicalConstants::E_mev_toNeutronWavenumberSq, Mantid::CurveFitting::Algorithms::DetectorParams::efixed, Mantid::CurveFitting::Algorithms::ConvertToYSpace::getComponentParameter(), Mantid::CurveFitting::Algorithms::ConvertToYSpace::getDetectorParameters(), Mantid::CurveFitting::Algorithms::DetectorParams::l1, Mantid::CurveFitting::Algorithms::DetectorParams::l2, m_efixed, m_hwhmLorentz, m_mass, m_wsIndex, Mantid::CurveFitting::Algorithms::DetectorParams::theta, and workspace.

Member Data Documentation

◆ m_efixed

double Mantid::CurveFitting::Functions::ComptonPeakProfile::m_efixed

private

Final energy of analyser.

Definition at line 62 of file ComptonPeakProfile.h.

Referenced by function1D(), and setWorkspace().

◆ m_gauss

std::shared_ptr<API::IPeakFunction> Mantid::CurveFitting::Functions::ComptonPeakProfile::m_gauss

private

Gaussian function for lower-energy peaks.

Definition at line 57 of file ComptonPeakProfile.h.

Referenced by function1D(), and setUpForFit().

◆ m_hwhmLorentz

double Mantid::CurveFitting::Functions::ComptonPeakProfile::m_hwhmLorentz

private

Calculated value of lorentz width.

Definition at line 64 of file ComptonPeakProfile.h.

Referenced by function1D(), and setWorkspace().

◆ m_mass

double Mantid::CurveFitting::Functions::ComptonPeakProfile::m_mass

private

Mass of peak.

Definition at line 52 of file ComptonPeakProfile.h.

Referenced by declareAttributes(), setAttribute(), and setWorkspace().

◆ m_voigt

std::shared_ptr<API::IPeakFunction> Mantid::CurveFitting::Functions::ComptonPeakProfile::m_voigt

private

Voigt function for higher-energy peaks.

Definition at line 59 of file ComptonPeakProfile.h.

Referenced by function1D(), and setUpForFit().

◆ m_voigtCutOff

double Mantid::CurveFitting::Functions::ComptonPeakProfile::m_voigtCutOff

private

Below this value a Voigt is used for profile approximation.

Definition at line 54 of file ComptonPeakProfile.h.

Referenced by declareAttributes(), function1D(), and setAttribute().

◆ m_wsIndex

size_t Mantid::CurveFitting::Functions::ComptonPeakProfile::m_wsIndex

private

WorkspaceIndex attribute.

Definition at line 50 of file ComptonPeakProfile.h.

Referenced by declareAttributes(), setAttribute(), and setWorkspace().

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

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

Public Member Functions

Private Member Functions

Private Attributes

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ ComptonPeakProfile()

Member Function Documentation

◆ declareAttributes()

◆ declareParameters()

◆ function1D()

◆ name()

◆ setAttribute()

◆ setUpForFit()

◆ setWorkspace()

Member Data Documentation

◆ m_efixed

◆ m_gauss

◆ m_hwhmLorentz

◆ m_mass

◆ m_voigt

◆ m_voigtCutOff

◆ m_wsIndex