Inelastic part of the DiffSphere function. More...

#include <InelasticDiffSphere.h>

Inheritance diagram for Mantid::CurveFitting::Functions::InelasticDiffSphere:

Public Member Functions
const std::string	category () const override
	overwrite IFunction base class methods More...

	InelasticDiffSphere ()
	Constructor where parameters and attributes are declared. More...

void	init () override
	overwrite IFunction base class methods More...

std::vector< double >	LorentzianCoefficients (double a) const
	Calculate the (2l+1)*A_{n,l} coefficients for each Lorentzian. More...

std::string	name () const override
	overwrite IFunction base class methods More...

Public Member Functions inherited from Mantid::CurveFitting::Functions::FunctionQDepends
virtual void	declareAttributes () override
	declare commonattributes Q and WorkspaceIndex. More...

virtual void	setAttribute (const std::string &attName, const Mantid::API::IFunction::Attribute &attValue) override
	Update attributes WorkspaceIndex and Q according to certain precedence rules. More...

void	setMatrixWorkspace (std::shared_ptr< const Mantid::API::MatrixWorkspace > workspace, size_t wi, double startX, double endX) override
	Learn the Q values from the workspace, if possible, and update attribute Q accordingly. 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...

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	function1D (double out, const double xValues, const size_t nData) const override
	Calculate function values on an energy domain. 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 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	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...

Private Member Functions
void	initAlphaCoeff ()
	initialize the m_alpha coefficients More...

void	initLinJlist ()
	initialize the list of parameters for A_{n,l} linear interpolation around the indeterminacy point More...

void	initXnlCoeff ()
	initialize the Xnl coefficients More...

void	setWorkspace (std::shared_ptr< const API::Workspace > ws) override
	Cache Q values from the workspace. More...

Private Attributes
std::vector< double >	m_alpha
	certain coefficients invariant during fitting More...

double	m_divZone
	linear interpolation zone around the numerical divergence of factor J More...

double	m_hbar
	Plank's constant divided by \(2\pi\), in units of meV*THz. More...

std::vector< linearJ >	m_linearJlist
	list of linearized J values More...

size_t	m_lmax
	maximum value of l in xnlist More...

std::vector< double >	m_qValueCache
	list of calculated Q values More...

std::vector< xnlc >	m_xnl
	xnl coefficients 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 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

Inelastic part of the DiffSphere function.

Contains the 98 Lorentzians.

Definition at line 44 of file InelasticDiffSphere.h.

Constructor & Destructor Documentation

◆ InelasticDiffSphere()

Mantid::CurveFitting::Functions::InelasticDiffSphere::InelasticDiffSphere ( )

Constructor where parameters and attributes are declared.

Definition at line 35 of file InelasticDiffSphere.cpp.

Member Function Documentation

◆ category()

const std::string Mantid::CurveFitting::Functions::InelasticDiffSphere::category ( ) const

inlineoverridevirtual

overwrite IFunction base class methods

Reimplemented from Mantid::API::IFunction.

Definition at line 55 of file InelasticDiffSphere.h.

◆ function1D()

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

overrideprotectedvirtual

Calculate function values on an energy domain.

Parameters

out	array to store function values
xValues	energy domain where function is evaluated
nData	size of the energy domain

Exceptions

No	Q values can be found in associated attributes

Implements Mantid::API::IFunction1D.

Definition at line 170 of file InelasticDiffSphere.cpp.

References Mantid::API::IFunction::Attribute::asDouble(), Mantid::API::IFunction::Attribute::asInt(), Mantid::Kernel::Logger::debug(), Mantid::EMPTY_DBL(), energy, Mantid::API::IFunction1D::g_log, Mantid::API::IFunction::getAttribute(), Mantid::API::ParamFunction::getParameter(), LorentzianCoefficients(), m_hbar, m_qValueCache, m_xnl, n, and Mantid::Geometry::x.

◆ init()

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

overridevirtual

overwrite IFunction base class methods

Initialize coefficients and terms that are invariant during fitting.

Reimplemented from Mantid::API::IFunction.

Definition at line 124 of file InelasticDiffSphere.cpp.

References initAlphaCoeff(), initLinJlist(), and initXnlCoeff().

◆ initAlphaCoeff()

void Mantid::CurveFitting::Functions::InelasticDiffSphere::initAlphaCoeff ( )

private

initialize the m_alpha coefficients

Initialize a set of coefficients that will remain constant during fitting.

Definition at line 92 of file InelasticDiffSphere.cpp.

References m_alpha, m_xnl, and Mantid::Geometry::x.

Referenced by init().

◆ initLinJlist()

void Mantid::CurveFitting::Functions::InelasticDiffSphere::initLinJlist ( )

private

initialize the list of parameters for A_{n,l} linear interpolation around the indeterminacy point

Factor "J" defined as [Q*a*j(l+1,Q*a) - l*j(l,Q*a)] / [(Q*a)^2 - x^2] Both numerator and denominator goes to zero when Q*a approaches x, giving rise to numerical indeterminacy.

To avoid them, we will interpolate linearly.

Definition at line 105 of file InelasticDiffSphere.cpp.

References Mantid::CurveFitting::Functions::linearJ::intercept, m_divZone, m_linearJlist, m_xnl, Mantid::CurveFitting::Functions::linearJ::slope, and Mantid::Geometry::x.

Referenced by init().

◆ initXnlCoeff()

void Mantid::CurveFitting::Functions::InelasticDiffSphere::initXnlCoeff ( )

private

initialize the Xnl coefficients

Initialize class attribute m_xnl with a list of coefficients in string format.

Definition at line 51 of file InelasticDiffSphere.cpp.

References Mantid::CurveFitting::Functions::xnlc::l, m_xnl, Mantid::CurveFitting::Functions::xnlc::n, and Mantid::CurveFitting::Functions::xnlc::x.

Referenced by init().

◆ LorentzianCoefficients()

std::vector< double > Mantid::CurveFitting::Functions::InelasticDiffSphere::LorentzianCoefficients ( double a ) const

Calculate the (2l+1)*A_{n,l} coefficients for each Lorentzian.

Definition at line 135 of file InelasticDiffSphere.cpp.

References fabs, m_alpha, m_divZone, m_linearJlist, m_lmax, m_xnl, and Mantid::Geometry::x.

Referenced by function1D().

◆ name()

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

inlineoverridevirtual

overwrite IFunction base class methods

Implements Mantid::API::IFunction.

Definition at line 52 of file InelasticDiffSphere.h.

◆ setWorkspace()

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

overrideprivatevirtual

Cache Q values from the workspace.

Handle setting fit workspace.

Creates a list of Q values from each spectrum to be used with WorkspaceIndex attribute.

Parameters

ws	Pointer to workspace

Reimplemented from Mantid::API::IFunction.

Definition at line 229 of file InelasticDiffSphere.cpp.

References Mantid::Kernel::UnitConversion::convertToElasticQ(), detectorIndex, Mantid::Kernel::efixed, Mantid::API::IFunction1D::g_log, Mantid::Kernel::Logger::information(), m_qValueCache, and workspace.

Member Data Documentation

◆ m_alpha

std::vector<double> Mantid::CurveFitting::Functions::InelasticDiffSphere::m_alpha

private

certain coefficients invariant during fitting

Definition at line 81 of file InelasticDiffSphere.h.

Referenced by initAlphaCoeff(), and LorentzianCoefficients().

◆ m_divZone

double Mantid::CurveFitting::Functions::InelasticDiffSphere::m_divZone

private

linear interpolation zone around the numerical divergence of factor J

Definition at line 87 of file InelasticDiffSphere.h.

Referenced by initLinJlist(), and LorentzianCoefficients().

◆ m_hbar

double Mantid::CurveFitting::Functions::InelasticDiffSphere::m_hbar

private

Plank's constant divided by \(2\pi\), in units of meV*THz.

Definition at line 90 of file InelasticDiffSphere.h.

Referenced by function1D().

◆ m_linearJlist

std::vector<linearJ> Mantid::CurveFitting::Functions::InelasticDiffSphere::m_linearJlist

private

list of linearized J values

Definition at line 93 of file InelasticDiffSphere.h.

Referenced by initLinJlist(), and LorentzianCoefficients().

◆ m_lmax

size_t Mantid::CurveFitting::Functions::InelasticDiffSphere::m_lmax

private

maximum value of l in xnlist

Definition at line 84 of file InelasticDiffSphere.h.

Referenced by LorentzianCoefficients().

◆ m_qValueCache

std::vector<double> Mantid::CurveFitting::Functions::InelasticDiffSphere::m_qValueCache

private

list of calculated Q values

Definition at line 96 of file InelasticDiffSphere.h.

Referenced by function1D(), and setWorkspace().

◆ m_xnl

std::vector<xnlc> Mantid::CurveFitting::Functions::InelasticDiffSphere::m_xnl

private

xnl coefficients

Definition at line 78 of file InelasticDiffSphere.h.

Referenced by function1D(), initAlphaCoeff(), initLinJlist(), initXnlCoeff(), and LorentzianCoefficients().

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

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

Public Member Functions

Protected Member Functions

Private Member Functions

Private Attributes

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ InelasticDiffSphere()

Member Function Documentation

◆ category()

◆ function1D()

◆ init()

◆ initAlphaCoeff()

◆ initLinJlist()

◆ initXnlCoeff()

◆ LorentzianCoefficients()

◆ name()

◆ setWorkspace()

Member Data Documentation

◆ m_alpha

◆ m_divZone

◆ m_hbar

◆ m_linearJlist

◆ m_lmax

◆ m_qValueCache

◆ m_xnl