Calculates crystal field spectra. More...

#include <CrystalFieldMultiSpectrum.h>

Inheritance diagram for Mantid::CurveFitting::Functions::CrystalFieldMultiSpectrum:

Public Types
enum	PhysicalProperty { HeatCapacity = 1 , Susceptibility = 2 , Magnetisation = 3 , MagneticMoment = 4 }

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...

Public Member Functions
void	buildTargetFunction () const override
	Uses source to calculate peak centres and intensities then populates m_spectrum with peaks of type given in PeakShape attribute.

std::vector< API::IFunction_sptr >	createEquivalentFunctions () const override
	Split this function (if needed) into a list of independent functions.

	CrystalFieldMultiSpectrum ()
	Constructor.

size_t	getNumberDomains () const override
	Get number of domains required by this function.

void	init () override
	overwrite IFunction base class method, which declare function parameters

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

void	setAttribute (const std::string &name, const Attribute &) override
	Perform custom actions on setting certain attributes.

Public Member Functions inherited from Mantid::API::FunctionGenerator
	FunctionGenerator (const IFunction_sptr &source)
	Constructor.

size_t	nAttributes () const override
	Returns the number of attributes associated with the function.

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

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

bool	hasAttribute (const std::string &name) const override
	Check if attribute attName exists.

std::string	attributeName (size_t i) const override
	Return the name of the ith attribute.

void	function (const FunctionDomain &domain, FunctionValues &values) const override
	Evaluate the function.

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

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

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

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

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

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

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

size_t	nParams () const override
	Total number of parameters.

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

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

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

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

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

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

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

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

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

void	setUpForFit () override
	Set up the function for a fit.

ParameterTie *	getTie (size_t i) const override
	Get the tie for i-th parameter.

IConstraint *	getConstraint (size_t i) const override
	Get the i-th constraint.

Public Member Functions inherited from Mantid::API::IFunction
std::string	asString () const
	Writes itself into a string.

bool	cancellationRequestReceived () const
	Returns true if a progress reporter is set & evalaution has been requested to stop.

virtual const std::vector< std::string >	categories () const
	Function to return all of the categories that contain this algorithm.

virtual const std::string	category () const
	The categories the Fit function belong to.

virtual const std::string	categorySeparator () const
	Function to return the sperator token for the category string.

virtual std::shared_ptr< IFunction >	clone () const
	Virtual copy constructor.

virtual int64_t	estimateNoProgressCalls () const
	Returns an estimate of the number of progress reports a single evaluation of the function will have.

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

	IFunction ()
	Constructor.

	IFunction (const IFunction &)=delete
	No copying.

virtual void	initialize ()
	Iinialize the function.

virtual void	iterationFinished ()
	Called at the end of an iteration.

virtual void	iterationStarting ()
	Called at the start of each iteration.

IFunction &	operator= (const IFunction &)=delete
	No copying.

virtual void	registerFunctionUsage (bool internal)
	Registers the usage of the algorithm with the UsageService.

void	reportProgress (const std::string &msg="") const
	Reports progress with an optional message.

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

void	setProgressReporter (std::shared_ptr< Kernel::ProgressBase > reporter)
	Attach a progress reporter.

virtual void	setWorkspace (std::shared_ptr< const Workspace > ws)
	Set the workspace.

virtual	~IFunction ()
	Virtual destructor.

bool	isFixed (size_t i) const
	Check if a parameter i is fixed.

bool	isFixedByDefault (size_t i) const
	Check if a parameter i is fixed by default (not by user).

void	fix (size_t i, bool isDefault=false)
	Removes a parameter i from the list of active.

void	unfix (size_t i)
	Restores a declared parameter i to the active status.

void	fixParameter (const std::string &name, bool isDefault=false)
	Fix a parameter.

void	unfixParameter (const std::string &name)
	Free a parameter.

void	fixAll (bool isDefault=false)
	Fix all parameters.

void	unfixAll ()
	Free all parameters.

void	unfixAllDefault ()
	Free all parameters fixed by default.

void	fixAllActive (bool isDefault=false)
	Fix all active parameters.

std::vector< std::string >	getParameterNames () const
	Return a vector with all parameter names.

virtual double	activeParameter (size_t i) const
	Value of i-th active parameter.

virtual void	setActiveParameter (size_t i, double value)
	Set new value of i-th active parameter.

virtual std::string	nameOfActive (size_t i) const
	Returns the name of active parameter i.

virtual std::string	descriptionOfActive (size_t i) const
	Returns the name of active parameter i.

bool	isActive (size_t i) const
	Check if an active parameter i is actually active.

virtual void	tie (const std::string &parName, const std::string &expr, bool isDefault=false)
	Tie a parameter to other parameters (or a constant)

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

virtual void	applyTies ()
	Apply the ties.

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

virtual void	clearTies ()
	Remove all ties.

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

virtual bool	ignoreTie (const ParameterTie &) const
	Ignore a tie.

void	sortTies (const bool checkOnly=false)
	Put all ties in order in which they will be applied correctly.

std::string	writeTies () const
	Write a parameter tie to a string.

virtual void	addConstraints (const std::string &str, bool isDefault=false)
	Add a list of conatraints from a string.

virtual void	addConstraint (std::unique_ptr< IConstraint > ic)
	Add a constraint to function.

virtual void	removeConstraint (const std::string &parName)
	Remove a constraint.

virtual void	setConstraintPenaltyFactor (const std::string &parName, const double &c)
	Set a constraint penalty.

std::string	writeConstraints () const
	Write a parameter constraint to a string.

virtual void	clearConstraints ()
	Remove all constraints.

template<typename T >
void	setAttributeValue (const std::string &attName, const T &value)
	Set an attribute value.

void	setAttributeValue (const std::string &attName, const char *value)
	Overload for const char* values.

void	setAttributeValue (const std::string &attName, const std::string &value)
	Set string attribute by value.

virtual std::shared_ptr< IFunction >	getFunction (size_t i) const
	Returns the pointer to i-th child function.

virtual std::size_t	nFunctions () const
	Number of child functions.

virtual size_t	getValuesSize (const FunctionDomain &domain) const
	Get number of values for a given domain.

void	calNumericalDeriv (const FunctionDomain &domain, Jacobian &jacobian)
	Calculate numerical derivatives.

double	calculateStepSize (const double parameterValue) const
	Calculate step size for the given parameter value.

void	setCovarianceMatrix (const std::shared_ptr< Kernel::Matrix< double > > &covar)
	Set the covariance matrix.

std::shared_ptr< const Kernel::Matrix< double > >	getCovarianceMatrix () const
	Get the covariance matrix.

void	setReducedChiSquared (double chi2)
	Set the reduced chi^2.

double	getReducedChiSquared () const
	Get the reduced chi^2.

void	setParallel (bool on)
	Set the parallel hint.

bool	isParallel () const
	Get the parallel hint.

void	setHandler (std::unique_ptr< FunctionHandler > handler)
	Set a function handler.

FunctionHandler *	getHandler () const
	Return the handler.

virtual void	setStepSizeMethod (const StepSizeMethod method)
	Sets the StepSizeMethod to use when calculation the step size.

Protected Member Functions
void	updateTargetFunction () const override
	Update m_spectrum function.

Protected Member Functions inherited from Mantid::API::FunctionGenerator
void	setSource (IFunction_sptr source) const
	Set the source function.

virtual bool	isSourceName (const std::string &aName) const
	Test if a name (parameter's or attribute's) belongs to m_source.

void	checkTargetFunction () const
	Update target function if necessary.

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

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

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

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)

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.

virtual void	declareAttributes ()
	Override to declare function attributes.

virtual void	declareParameters ()
	Override to declare function parameters.

void	declareAttribute (const std::string &name, const API::IFunction::Attribute &defaultValue)
	Declare a single attribute.

void	declareAttribute (const std::string &name, const API::IFunction::Attribute &defaultValue, const Kernel::IValidator &validator)
	Declare a single attribute with validator.

void	checkAttributeName (const std::string &name)
	Check Attribute to declare does not already exist.

void	storeAttributeValue (const std::string &name, const API::IFunction::Attribute &value)
	Store an attribute's value.

void	storeReadOnlyAttribute (const std::string &name, const API::IFunction::Attribute &value) const
	A read-only ("mutable") attribute can be stored in a const method.

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

bool	hasOrderedTies () const

void	applyOrderedTies ()

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

Private Member Functions
API::IFunction_sptr	buildPhysprop (int nre, const DoubleFortranVector &en, const ComplexFortranMatrix &wf, const ComplexFortranMatrix &ham, double temperature, size_t iSpec) const

API::IFunction_sptr	buildSpectrum (int nre, const DoubleFortranVector &en, const ComplexFortranMatrix &wf, double temperature, double fwhm, size_t i) const
	Build a function for a single spectrum.

void	calcExcitations (int nre, const DoubleFortranVector &en, const ComplexFortranMatrix &wf, double temperature, API::FunctionValues &values, size_t iSpec) const
	Calculate excitations at given temperature.

void	updateSpectrum (API::IFunction &spectrum, int nre, const DoubleFortranVector &en, const ComplexFortranMatrix &wf, const ComplexFortranMatrix &ham, double temperature, double fwhm, size_t i) const
	Update a function for a single spectrum.

Private Attributes
std::vector< double >	m_FWHMs
	Cache the default peak FWHMs.

std::vector< std::vector< double > >	m_fwhmX
	Caches of the width functions.

std::vector< std::vector< double > >	m_fwhmY

std::vector< size_t >	m_nPeaks
	Cache number of fitted peaks.

std::vector< int >	m_physprops
	Cache the list of "spectra" corresponding to physical properties.

std::vector< double >	m_temperatures
	Cache the temperatures.

Additional Inherited Members
Protected Attributes inherited from Mantid::API::FunctionGenerator
IFunction_sptr	m_source
	Function that calculates parameters of the target function.

IFunction_sptr	m_target
	Function that actually calculates the output.

size_t	m_nOwnParams
	Cached number of parameters in m_source.

bool	m_dirty
	Flag indicating that updateTargetFunction() is required.

Protected Attributes inherited from Mantid::API::IFunction
bool	m_isParallel
	Flag to hint that the function is being used in parallel computations.

std::unique_ptr< FunctionHandler >	m_handler
	Pointer to a function handler.

std::shared_ptr< Kernel::ProgressBase >	m_progReporter
	Pointer to the progress handler.

Detailed Description

Calculates crystal field spectra.

Definition at line 20 of file CrystalFieldMultiSpectrum.h.

Member Enumeration Documentation

◆ PhysicalProperty

enum Mantid::CurveFitting::Functions::CrystalFieldMultiSpectrum::PhysicalProperty

Enumerator
HeatCapacity	Specify dataset is magnetic heat capacity Cv(T)
Susceptibility	Specify dataset is magnetic susceptibility chi(T)
Magnetisation	Specify dataset is magnetisation vs field M(H)
MagneticMoment	Specify dataset is magnetisation vs temp M(T)

Definition at line 30 of file CrystalFieldMultiSpectrum.h.

Constructor & Destructor Documentation

◆ CrystalFieldMultiSpectrum()

Mantid::CurveFitting::Functions::CrystalFieldMultiSpectrum::CrystalFieldMultiSpectrum ( )

Constructor.

Definition at line 103 of file CrystalFieldMultiSpectrum.cpp.

References Mantid::API::IFunction::declareAttribute().

Member Function Documentation

◆ buildPhysprop()

API::IFunction_sptr Mantid::CurveFitting::Functions::CrystalFieldMultiSpectrum::buildPhysprop	(	int	nre,
		const DoubleFortranVector &	en,
		const ComplexFortranMatrix &	wf,
		const ComplexFortranMatrix &	ham,
		double	temperature,
		size_t	iSpec
	)		const

private

Definition at line 364 of file CrystalFieldMultiSpectrum.cpp.

References Mantid::API::FunctionGenerator::getAttribute(), HeatCapacity, m_physprops, MagneticMoment, Magnetisation, Mantid::CurveFitting::Functions::CrystalFieldSusceptibility::setEigensystem(), Mantid::CurveFitting::Functions::CrystalFieldHeatCapacity::setEnergy(), Mantid::CurveFitting::Functions::CrystalFieldMagnetisation::setHamiltonian(), Mantid::CurveFitting::Functions::CrystalFieldMoment::setHamiltonian(), Susceptibility, and std::to_string().

Referenced by buildTargetFunction().

◆ buildSpectrum()

API::IFunction_sptr Mantid::CurveFitting::Functions::CrystalFieldMultiSpectrum::buildSpectrum	(	int	nre,
		const DoubleFortranVector &	en,
		const ComplexFortranMatrix &	wf,
		double	temperature,
		double	fwhm,
		size_t	i
	)		const

private

Build a function for a single spectrum.

Definition at line 335 of file CrystalFieldMultiSpectrum.cpp.

References Mantid::API::CompositeFunction::addFunction(), Mantid::API::IFunction::Attribute::asBool(), Mantid::API::IFunction::Attribute::asDouble(), Mantid::API::IFunction::Attribute::asInt(), Mantid::API::IFunction::Attribute::asString(), Mantid::API::IFunction::Attribute::asUnquotedString(), Mantid::CurveFitting::Functions::CrystalFieldUtils::buildSpectrumFunction(), calcExcitations(), Mantid::CurveFitting::Functions::CrystalFieldUtils::calculateNPeaks(), Mantid::API::IFunction::getAttribute(), Mantid::API::FunctionGenerator::getAttribute(), m_fwhmX, m_fwhmY, and m_nPeaks.

Referenced by buildTargetFunction().

◆ buildTargetFunction()

void Mantid::CurveFitting::Functions::CrystalFieldMultiSpectrum::buildTargetFunction ( ) const

overridevirtual

Uses source to calculate peak centres and intensities then populates m_spectrum with peaks of type given in PeakShape attribute.

Implements Mantid::API::FunctionGenerator.

Definition at line 229 of file CrystalFieldMultiSpectrum.cpp.

References Mantid::API::IFunction::Attribute::asVector(), buildPhysprop(), buildSpectrum(), Mantid::API::IFunction::getAttribute(), Mantid::API::FunctionGenerator::getAttribute(), Mantid::API::FunctionGenerator::m_dirty, m_FWHMs, m_fwhmX, m_fwhmY, m_nPeaks, m_physprops, Mantid::API::FunctionGenerator::m_target, m_temperatures, and std::to_string().

Referenced by getNumberDomains(), init(), and updateTargetFunction().

◆ calcExcitations()

void Mantid::CurveFitting::Functions::CrystalFieldMultiSpectrum::calcExcitations	(	int	nre,
		const DoubleFortranVector &	en,
		const ComplexFortranMatrix &	wf,
		double	temperature,
		API::FunctionValues &	values,
		size_t	iSpec
	)		const

private

Calculate excitations at given temperature.

Definition at line 305 of file CrystalFieldMultiSpectrum.cpp.

References Mantid::API::IFunction::Attribute::asDouble(), Mantid::CurveFitting::Functions::calculateExcitations(), Mantid::CurveFitting::Functions::calculateIntensities(), Mantid::API::FunctionValues::expand(), Mantid::CurveFitting::EigenVector::get(), Mantid::API::FunctionGenerator::getAttribute(), Mantid::API::FunctionGenerator::getParameter(), Mantid::API::FunctionGenerator::m_nOwnParams, m_nPeaks, Mantid::API::FunctionValues::setCalculated(), and Mantid::CurveFitting::EigenVector::size().

Referenced by buildSpectrum(), and updateSpectrum().

◆ createEquivalentFunctions()

std::vector< IFunction_sptr > Mantid::CurveFitting::Functions::CrystalFieldMultiSpectrum::createEquivalentFunctions ( ) const

overridevirtual

Split this function (if needed) into a list of independent functions.

The number of functions must be the number of domains this function is working on (== getNumberDomains()). The result of evaluation of the created functions on their domains must be the same as if this function was evaluated on the composition of those domains.

Reimplemented from Mantid::API::IFunction.

Definition at line 136 of file CrystalFieldMultiSpectrum.cpp.

References Mantid::API::FunctionGenerator::checkTargetFunction().

◆ getNumberDomains()

size_t Mantid::CurveFitting::Functions::CrystalFieldMultiSpectrum::getNumberDomains ( ) const

overridevirtual

Get number of domains required by this function.

If it returns a number greater than 1 then the domain passed to function(domain, values) method must have a CompositeDomain type with the same number of parts.

Reimplemented from Mantid::API::IFunction.

Definition at line 124 of file CrystalFieldMultiSpectrum.cpp.

References buildTargetFunction(), and Mantid::API::FunctionGenerator::m_target.

◆ init()

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

overridevirtual

overwrite IFunction base class method, which declare function parameters

Reimplemented from Mantid::API::FunctionGenerator.

Definition at line 116 of file CrystalFieldMultiSpectrum.cpp.

References buildTargetFunction(), Mantid::Kernel::Logger::error(), and Mantid::API::g_log.

◆ name()

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

inlineoverridevirtual

Returns the function's name.

Implements Mantid::API::IFunction.

Definition at line 25 of file CrystalFieldMultiSpectrum.h.

Referenced by setAttribute().

◆ setAttribute()

void Mantid::CurveFitting::Functions::CrystalFieldMultiSpectrum::setAttribute	(	const std::string &	name,
		const Attribute &	attr
	)

overridevirtual

Perform custom actions on setting certain attributes.

Reimplemented from Mantid::API::FunctionGenerator.

Definition at line 147 of file CrystalFieldMultiSpectrum.cpp.

References Mantid::API::IFunction::Attribute::asVector(), Mantid::API::IFunction::declareAttribute(), Mantid::API::FunctionGenerator::getAttribute(), m_fwhmX, m_fwhmY, Mantid::API::FunctionGenerator::m_nOwnParams, Mantid::API::FunctionGenerator::m_source, MagneticMoment, Magnetisation, name(), Mantid::API::FunctionGenerator::setAttribute(), setAttribute(), Mantid::API::IFunction::Attribute::setVector(), Susceptibility, and std::to_string().

Referenced by setAttribute().

◆ updateSpectrum()

void Mantid::CurveFitting::Functions::CrystalFieldMultiSpectrum::updateSpectrum	(	API::IFunction &	spectrum,
		int	nre,
		const DoubleFortranVector &	en,
		const ComplexFortranMatrix &	wf,
		const ComplexFortranMatrix &	ham,
		double	temperature,
		double	fwhm,
		size_t	i
	)		const