Implements a function to calculate the Compton profile of a nucleus using a Gaussian approximation convoluted with an instrument resolution function that is approximated by a Voigt function. More...

#include <GaussianComptonProfile.h>

Inheritance diagram for Mantid::CurveFitting::Functions::GaussianComptonProfile:

Public Member Functions
	GaussianComptonProfile ()
	Default constructor required for factory. More...

Public Member Functions inherited from Mantid::CurveFitting::Functions::ComptonProfile
	ComptonProfile ()
	Default constructor required for factory. More...

virtual size_t	fillConstraintMatrix (Kernel::DblMatrix &cmatrix, const size_t start, const HistogramData::HistogramE &errors) const =0
	Fill the appropriate columns of the given matrix with the values of the mass profile. More...

virtual std::vector< size_t >	intensityParameterIndices () const =0
	Returns the indices of the intensity parameters. More...

virtual void	massProfile (double *result, const size_t nData) const =0
	Override to calculate the value of the profile for this mass and store in the given array. More...

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

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

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	setMatrixWorkspace (std::shared_ptr< const API::MatrixWorkspace > workspace, size_t wsIndex, double startX, double endX) override
	Cache a copy of the workspace pointer and pull out the parameters. More...

void	buildCaches ()
	Initiate a Y-space value chache rebuild when workspace of mass are changed. More...

void	cacheYSpaceValues (const HistogramData::Points &tseconds, const Algorithms::DetectorParams &detpar, const ResolutionParams &respar)
	Pre-calculate the Y-space values with specified resolution parameters. More...

virtual void	cacheYSpaceValues (const HistogramData::Points &tseconds, const Algorithms::DetectorParams &detpar)
	Pre-calculate the Y-space values. More...

void	disableLogging ()
	Turn off logger. 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 void	setAttribute (const std::string &name, const Attribute &)
	Set a value to 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	declareParameters () override
	Declare the function parameters. More...

size_t	fillConstraintMatrix (Kernel::DblMatrix &cmatrix, const size_t start, const HistogramData::HistogramE &errors) const override
	Fill in the columns of the matrix for this mass. More...

std::vector< size_t >	intensityParameterIndices () const override
	Returns the indices of the intensity parameters. More...

void	massProfile (double *result, const size_t nData) const override
	Compute the function. More...

void	massProfile (double *result, const size_t nData, const double amplitude) const
	Helper to allow the amplitude to be specified separately. More...

std::string	name () const override
	A string identifier for this function. 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::CurveFitting::Functions::ComptonProfile
void	declareParameters () override
	Declare parameters that will never participate in the fit. More...

const std::vector< double > &	e0 () const
	Access e0 values. More...

double	mass () const
	Access the mass. More...

const std::vector< double > &	modQ () const
	Access Q values cache. More...

void	voigtApprox (std::vector< double > &voigt, const std::vector< double > &yspace, const double lorentzPos, const double lorentzAmp, const double lorentzWidth, const double gaussWidth) const
	Compute Voigt function. More...

void	voigtApproxDiff (std::vector< double > &voigtDiff, const std::vector< double > &yspace, const double lorentzPos, const double lorentzAmp, const double lorentzWidth, const double gaussWidth) const
	Compute Voigt function interpolated around the given values. More...

const std::vector< double > &	ySpace () const
	Access y-values cache. 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 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...

virtual void	declareAttributes ()
	Override to declare function attributes. 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::CurveFitting::Functions::ComptonProfile
double	m_endX

Kernel::Logger	m_log
	Logger. More...

std::shared_ptr< VesuvioResolution >	m_resolutionFunction
	Vesuvio resolution function. More...

double	m_startX

std::shared_ptr< API::IPeakFunction >	m_voigt
	Voigt function. More...

std::shared_ptr< const API::MatrixWorkspace >	m_workspace
	Current workspace. More...

size_t	m_wsIndex
	Current workspace index, required to access instrument parameters. More...

std::vector< double >	m_yspace

std::vector< double >	m_modQ
	Q-values. More...

std::vector< double >	m_e0
	Incident energies. More...

double	m_mass
	Atomic mass. 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

Implements a function to calculate the Compton profile of a nucleus using a Gaussian approximation convoluted with an instrument resolution function that is approximated by a Voigt function.

The function calculates

\[\frac{E_0I(E_0)}{q}A_M J_M(y_M)\otimes R_M(t)\]

for the given mass where \(J_M\) is approximated using a Gaussian and \(R_M\) is the resolution function

Definition at line 27 of file GaussianComptonProfile.h.

Constructor & Destructor Documentation

◆ GaussianComptonProfile()

Mantid::CurveFitting::Functions::GaussianComptonProfile::GaussianComptonProfile ( )

Default constructor required for factory.

Definition at line 25 of file GaussianComptonProfile.cpp.

Member Function Documentation

◆ declareParameters()

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

overrideprivatevirtual

Declare the function parameters.

Reimplemented from Mantid::CurveFitting::Functions::ComptonProfile.

Definition at line 32 of file GaussianComptonProfile.cpp.

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

◆ fillConstraintMatrix()

size_t Mantid::CurveFitting::Functions::GaussianComptonProfile::fillConstraintMatrix	(	Kernel::DblMatrix &	cmatrix,
		const size_t	start,
		const HistogramData::HistogramE &	errors
	)		const

overrideprivatevirtual

Fill in the columns of the matrix for this mass.

Fills in a column of the matrix with this mass profile, starting at the given index.

Parameters

cmatrix	InOut matrix whose column should be set to the mass profile for each active hermite polynomial
start	Index of the column to start on
errors	The data errors

Returns: The number of columns filled

Implements Mantid::CurveFitting::Functions::ComptonProfile.

Definition at line 51 of file GaussianComptonProfile.cpp.

References massProfile(), Mantid::Kernel::Matrix< T >::setColumn(), and Mantid::CurveFitting::Functions::ComptonProfile::ySpace().

◆ intensityParameterIndices()

std::vector< size_t > Mantid::CurveFitting::Functions::GaussianComptonProfile::intensityParameterIndices ( ) const

overrideprivatevirtual

Returns the indices of the intensity parameters.

Implements Mantid::CurveFitting::Functions::ComptonProfile.

Definition at line 38 of file GaussianComptonProfile.cpp.

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

◆ massProfile() [1/2]

void Mantid::CurveFitting::Functions::GaussianComptonProfile::massProfile	(	double *	result,
		const size_t	nData
	)		const

overrideprivatevirtual

Compute the function.

Uses a Gaussian approximation for the mass and convolutes it with the Voigt instrument resolution function.

Parameters

result	An pre-sized output array that should be filled with the results
nData	The size of the array

Implements Mantid::CurveFitting::Functions::ComptonProfile.

Definition at line 68 of file GaussianComptonProfile.cpp.

References Mantid::CurveFitting::Functions::AMP_PARAM, Mantid::API::ParamFunction::getParameter(), and massProfile().

Referenced by fillConstraintMatrix(), and massProfile().

◆ massProfile() [2/2]

void Mantid::CurveFitting::Functions::GaussianComptonProfile::massProfile	(	double *	result,
		const size_t	nData,
		const double	amplitude
	)		const

private

Helper to allow the amplitude to be specified separately.

Uses a Gaussian approximation for the mass and convolutes it with the Voigt instrument resolution function.

Parameters

result	An pre-sized output vector that should be filled with the results
nData	The size of the array
amplitude	A fixed value for the amplitude

Definition at line 81 of file GaussianComptonProfile.cpp.

◆ name()

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

overrideprivatevirtual

A string identifier for this function.

Returns: A string containing the name of the function

Implements Mantid::API::IFunction.

Definition at line 30 of file GaussianComptonProfile.cpp.

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

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

Public Member Functions

Private Member Functions

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ GaussianComptonProfile()

Member Function Documentation

◆ declareParameters()

◆ fillConstraintMatrix()

◆ intensityParameterIndices()

◆ massProfile() [1/2]

◆ massProfile() [2/2]

◆ name()