Calculates crystal field spectra. More...

#include <CrystalFieldFunction.h>

Inheritance diagram for Mantid::CurveFitting::Functions::CrystalFieldFunction:

Public Member Functions
const std::string	category () const override
	The categories the Fit function belong to. More...

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

	CrystalFieldFunction ()
	Constructor. More...

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

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

size_t	getNumberDomains () const override
	Get number of domains required by this function. 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 API::ParameterReference &ref) const override
	Return parameter index from a parameter reference. More...

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

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

bool	ignoreTie (const API::ParameterTie &tie) const override
	Checks if whether tie should be ignored. More...

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

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

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...

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

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

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

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

void	setAttribute (const std::string &name, const Attribute &) override
	Set a value to attribute attName. More...

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

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 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 std::string	attributeName (size_t index) const
	Get name of ith attribute. More...

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

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

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

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

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

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

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...

Checks
CrystalFieldControl	m_control
	Function that creates the source function. More...

API::IFunction_sptr	m_source
	Function that calculates parameters of the target function. More...

API::CompositeFunction_sptr	m_target
	Function that actually calculates the output. More...

size_t	m_nControlParams
	Cached number of parameters in m_control. More...

size_t	m_nControlSourceParams
	Cached number of parameters in m_control and m_source. More...

bool	m_dirtyTarget
	Flag indicating that updateTargetFunction() is required. More...

std::unordered_map< std::string, size_t >	m_mapNames2Indices
	Map parameter names to indices. More...

std::vector< std::string >	m_mapIndices2Names
	Map parameter indices to names. More...

std::vector< std::string >	m_attributeNames
	Attribute names. More...

std::unordered_map< std::string, API::IFunction_sptr >	m_mapPrefixes2PhysProps
	Map parameter/attribute prefixes to pointers to phys prop functions. More...

std::vector< double >	m_parameterResetCache
	Temporary cache for parameter values during source function resetting. More...

std::vector< bool >	m_fixResetCache

bool	isMultiSite () const
	Check if the function is set up for a multi-site calculations. More...

bool	isMultiSpectrum () const
	Check if the function is set up for a multi-spectrum calculations (Multiple temperatures defined) More...

bool	hasBackground () const
	Check if the spectra have a background. More...

bool	hasPeaks () const
	Check if there are peaks (there is at least one spectrum). More...

bool	hasPhysProperties () const
	Check if there are any phys. properties. More...

void	checkSourceFunction () const
	Build source function if necessary. More...

void	buildTargetFunction () const
	Build target function. More...

size_t	nSpectra () const
	Get number of the number of spectra (excluding phys prop data). More...

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

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

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

void	buildSourceFunction () const
	Build the source function. More...

void	updateTargetFunction () const
	Update the target function. More...

void	buildSingleSite () const
	Build the target function in a single site case. More...

void	buildMultiSite () const
	Build the target function in a multi site case. More...

void	buildSingleSiteSingleSpectrum () const
	Build the target function in a single site - single spectrum case. More...

void	buildSingleSiteMultiSpectrum () const
	Build the target function in a single site - multi spectrum case. More...

void	buildMultiSiteSingleSpectrum () const
	Build the target function in a multi site - single spectrum case. More...

void	buildMultiSiteMultiSpectrum () const
	Build the target function in a multi site - multi spectrum case. More...

void	updateSingleSite () const
	Update the target function in a single site case. More...

void	updateMultiSite () const
	Update the target function in a multi site case. More...

void	updateSingleSiteSingleSpectrum () const
	Update the target function in a single site - single spectrum case. More...

void	updateSingleSiteMultiSpectrum () const
	Update the target function in a single site - multi spectrum case. More...

void	updateMultiSiteSingleSpectrum () const
	Update the target function in a multi site - single spectrum case. More...

void	updateMultiSiteMultiSpectrum () const
	Update the target function in a multi site - multi spectrum case. More...

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

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

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

API::IFunction_sptr	buildPhysprop (int nre, const DoubleFortranVector &en, const ComplexFortranMatrix &wf, const ComplexFortranMatrix &ham, const std::string &propName) const
	Build a physical property function. More...

void	updatePhysprop (int nre, const DoubleFortranVector &en, const ComplexFortranMatrix &wf, const ComplexFortranMatrix &ham, API::IFunction &fun) const
	Update a physical property function. More...

void	setSource (API::IFunction_sptr source) const
	Set the source function. More...

void	checkTargetFunction () const
	Update target function if necessary. More...

API::CompositeFunction &	compositeSource () const
	Get a reference to the source function if it's composite. More...

std::pair< API::IFunction *, std::string >	getAttributeReference (const std::string &attName) const
	Get a reference to an attribute. More...

void	buildAttributeNames () const
	Build and cache the attribute names. More...

void	makeMaps () const
	Make maps between parameter names and indices. More...

void	makeMapsSingleSiteSingleSpectrum () const
	Parameter-index map for single-site single-spectrum. More...

void	makeMapsSingleSiteMultiSpectrum () const
	Parameter-index map for single-site multi-spectrum. More...

void	makeMapsMultiSiteSingleSpectrum () const
	Parameter-index map for multi-site single-spectrum. More...

void	makeMapsMultiSiteMultiSpectrum () const
	Parameter-index map for multi-site multi-spectrum. More...

size_t	makeMapsForFunction (const IFunction &fun, size_t iFirst, const std::string &prefix) const
	Make parameter names from names of a function and map them to indices. More...

void	cacheSourceParameters () const
	Temporary cache parameter values of the source function if it's initialised. 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 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...

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 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...

Detailed Description

Calculates crystal field spectra.

Definition at line 22 of file CrystalFieldFunction.h.

Constructor & Destructor Documentation

◆ CrystalFieldFunction()

Mantid::CurveFitting::Functions::CrystalFieldFunction::CrystalFieldFunction ( )

Constructor.

Definition at line 99 of file CrystalFieldFunction.cpp.

Member Function Documentation

◆ buildAttributeNames()

void Mantid::CurveFitting::Functions::CrystalFieldFunction::buildAttributeNames ( ) const

private

Build and cache the attribute names.

Definition at line 399 of file CrystalFieldFunction.cpp.

References Mantid::API::IFunction::attributeName(), checkSourceFunction(), checkTargetFunction(), Mantid::API::IFunction::getAttributeNames(), Mantid::API::CompositeFunction::getFunction(), m_attributeNames, m_control, m_target, name(), Mantid::API::IFunction::nAttributes(), Mantid::API::CompositeFunction::nFunctions(), nSpectra(), and std::to_string().

Referenced by getAttributeNames(), and nAttributes().

◆ buildMultiSite()

void Mantid::CurveFitting::Functions::CrystalFieldFunction::buildMultiSite ( ) const

private

Build the target function in a multi site case.

Definition at line 690 of file CrystalFieldFunction.cpp.

References buildMultiSiteMultiSpectrum(), buildMultiSiteSingleSpectrum(), and isMultiSpectrum().

Referenced by buildTargetFunction().

◆ buildMultiSiteMultiSpectrum()

void Mantid::CurveFitting::Functions::CrystalFieldFunction::buildMultiSiteMultiSpectrum ( ) const

private

Build the target function in a multi site - multi spectrum case.

Definition at line 814 of file CrystalFieldFunction.cpp.

References buildPhysprop(), buildSpectrum(), Mantid::CurveFitting::Functions::CrystalFieldPeaksBase::calculateEigenSystem(), compositeSource(), Mantid::CurveFitting::Functions::CrystalFieldControl::FWHMs(), Mantid::API::CompositeFunction::getFunction(), m_control, m_mapPrefixes2PhysProps, m_target, nSpectra(), Mantid::CurveFitting::Functions::CrystalFieldControl::physProps(), Mantid::CurveFitting::Functions::CrystalFieldControl::temperatures(), and std::to_string().

Referenced by buildMultiSite().

◆ buildMultiSiteSingleSpectrum()

void Mantid::CurveFitting::Functions::CrystalFieldFunction::buildMultiSiteSingleSpectrum ( ) const

private

Build the target function in a multi site - single spectrum case.

Definition at line 771 of file CrystalFieldFunction.cpp.

References 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::API::IFunction::Attribute::asVector(), Mantid::CurveFitting::Functions::CrystalFieldUtils::buildSpectrumFunction(), Mantid::API::IFunction::CompositeFunction, compositeSource(), Mantid::CurveFitting::Functions::CrystalFieldControl::FWHMs(), Mantid::API::CompositeFunction::getAttribute(), getAttribute(), Mantid::Kernel::SingletonHolder< T >::Instance(), m_control, m_target, and Mantid::API::FunctionValues::size().

Referenced by buildMultiSite().

◆ buildPhysprop()

API::IFunction_sptr Mantid::CurveFitting::Functions::CrystalFieldFunction::buildPhysprop	(	int	nre,
		const DoubleFortranVector &	energies,
		const ComplexFortranMatrix &	waveFunctions,
		const ComplexFortranMatrix &	hamiltonian,
		const std::string &	propName
	)		const

private

Build a physical property function.

Parameters

nre	:: An id of the ion.
energies	:: A vector with energies.
waveFunctions	:: A matrix with wave functions.
hamiltonian	:: A matrix with the hamiltonian.
propName	:: the name of the physical property.

Definition at line 945 of file CrystalFieldFunction.cpp.

Referenced by buildMultiSiteMultiSpectrum(), and buildSingleSiteMultiSpectrum().

◆ buildSingleSite()

void Mantid::CurveFitting::Functions::CrystalFieldFunction::buildSingleSite ( ) const

private

Build the target function in a single site case.

Definition at line 681 of file CrystalFieldFunction.cpp.

References buildSingleSiteMultiSpectrum(), buildSingleSiteSingleSpectrum(), and isMultiSpectrum().

Referenced by buildTargetFunction().

◆ buildSingleSiteMultiSpectrum()

void Mantid::CurveFitting::Functions::CrystalFieldFunction::buildSingleSiteMultiSpectrum ( ) const

private

Build the target function in a single site - multi spectrum case.

Definition at line 736 of file CrystalFieldFunction.cpp.

References buildPhysprop(), buildSpectrum(), Mantid::CurveFitting::Functions::CrystalFieldPeaksBase::calculateEigenSystem(), Mantid::CurveFitting::Functions::CrystalFieldControl::FWHMs(), Mantid::API::CompositeFunction::getFunction(), m_control, m_mapPrefixes2PhysProps, m_target, nSpectra(), Mantid::CurveFitting::Functions::CrystalFieldControl::physProps(), and Mantid::CurveFitting::Functions::CrystalFieldControl::temperatures().

Referenced by buildSingleSite().

◆ buildSingleSiteSingleSpectrum()

void Mantid::CurveFitting::Functions::CrystalFieldFunction::buildSingleSiteSingleSpectrum ( ) const

private

Build the target function in a single site - single spectrum case.

Definition at line 699 of file CrystalFieldFunction.cpp.

References 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::API::IFunction::Attribute::asVector(), Mantid::CurveFitting::Functions::CrystalFieldUtils::buildSpectrumFunction(), Mantid::API::IFunction::CompositeFunction, Mantid::CurveFitting::Functions::CrystalFieldControl::FWHMs(), Mantid::API::CompositeFunction::getAttribute(), getAttribute(), Mantid::Kernel::SingletonHolder< T >::Instance(), m_control, m_source, m_target, and Mantid::API::FunctionValues::size().

Referenced by buildSingleSite().

◆ buildSourceFunction()

void Mantid::CurveFitting::Functions::CrystalFieldFunction::buildSourceFunction ( ) const

protected

Build the source function.

Definition at line 642 of file CrystalFieldFunction.cpp.

References Mantid::CurveFitting::Functions::CrystalFieldControl::buildSource(), m_control, m_fixResetCache, m_nControlParams, m_nControlSourceParams, m_parameterResetCache, m_source, Mantid::API::CompositeFunction::nParams(), and setSource().

Referenced by checkSourceFunction().

◆ buildSpectrum()

API::IFunction_sptr Mantid::CurveFitting::Functions::CrystalFieldFunction::buildSpectrum	(	int	nre,
		const DoubleFortranVector &	energies,
		const ComplexFortranMatrix &	waveFunctions,
		double	temperature,
		double	fwhm,
		size_t	iSpec,
		bool	addBackground,
		double	intensityScaling
	)		const

private

Build a function for a single spectrum.

Parameters

nre	:: An id of the ion.
energies	:: A vector with energies.
waveFunctions	:: A matrix with wave functions.
temperature	:: A temperature of the spectrum.
fwhm	:: A full width at half maximum to set to each peak.
iSpec	:: An index of the created spectrum in m_target composite function.
addBackground	:: An option to add a background to the spectrum.
intensityScaling	:: A scaling factor for the peak intensities.

Definition at line 910 of file CrystalFieldFunction.cpp.

References 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::API::IFunction::CompositeFunction, getAttribute(), Mantid::API::CompositeFunction::getFunction(), Mantid::Kernel::SingletonHolder< T >::Instance(), and m_control.

Referenced by buildMultiSiteMultiSpectrum(), and buildSingleSiteMultiSpectrum().

◆ buildTargetFunction()

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

Build target function.

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

Definition at line 669 of file CrystalFieldFunction.cpp.

References buildMultiSite(), buildSingleSite(), checkSourceFunction(), isMultiSite(), m_attributeNames, and m_dirtyTarget.

Referenced by getNumberDomains(), and updateTargetFunction().

◆ cacheSourceParameters()

void Mantid::CurveFitting::Functions::CrystalFieldFunction::cacheSourceParameters ( ) const

private

Temporary cache parameter values of the source function if it's initialised.

Definition at line 1353 of file CrystalFieldFunction.cpp.

References m_fixResetCache, m_parameterResetCache, and m_source.

Referenced by setAttribute().

◆ calcExcitations()

void Mantid::CurveFitting::Functions::CrystalFieldFunction::calcExcitations	(	int	nre,
		const DoubleFortranVector &	energies,
		const ComplexFortranMatrix &	waveFunctions,
		double	temperature,
		API::FunctionValues &	values,
		double	intensityScaling
	)		const

private

Calculate excitations at given temperature.

Parameters

nre	:: An id of the ion.
energies	:: A vector with energies.
waveFunctions	:: A matrix with wave functions.
temperature	:: A temperature of the spectrum.
values	:: An object to receive computed excitations.
intensityScaling	:: A scaling factor for the intensities.

Definition at line 879 of file CrystalFieldFunction.cpp.

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

Referenced by buildSpectrum(), and updateSpectrum().

◆ category()

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

inlineoverridevirtual

The categories the Fit function belong to.

Categories must be listed as a semi colon separated list. For example: "General, Muon\\Custom" which adds a function to the category "General" and the sub-category "Muon\\Custom"

Reimplemented from Mantid::API::IFunction.

Definition at line 26 of file CrystalFieldFunction.h.

◆ checkSourceFunction()

void Mantid::CurveFitting::Functions::CrystalFieldFunction::checkSourceFunction ( ) const

Build source function if necessary.

Definition at line 635 of file CrystalFieldFunction.cpp.

References buildSourceFunction(), and m_source.

Referenced by buildAttributeNames(), buildTargetFunction(), getConstraint(), getError(), getParameter(), getParameterIndex(), getParameterStatus(), getTie(), isExplicitlySet(), nParams(), parameterDescription(), parameterIndex(), parameterName(), setError(), setParameter(), setParameterDescription(), setParameterStatus(), and setUpForFit().

◆ checkTargetFunction()

void Mantid::CurveFitting::Functions::CrystalFieldFunction::checkTargetFunction ( ) const

private

Update target function if necessary.

Update spectrum function if necessary.

Definition at line 658 of file CrystalFieldFunction.cpp.

References m_dirtyTarget, m_target, and updateTargetFunction().

Referenced by buildAttributeNames(), createEquivalentFunctions(), getConstraint(), getError(), getParameter(), getParameterIndex(), getParameterStatus(), getTie(), isExplicitlySet(), nParams(), parameterDescription(), parameterIndex(), parameterName(), setError(), setParameter(), setParameterDescription(), and setParameterStatus().

◆ compositeSource()

API::CompositeFunction & Mantid::CurveFitting::Functions::CrystalFieldFunction::compositeSource ( ) const

private

Get a reference to the source function if it's composite.

Definition at line 626 of file CrystalFieldFunction.cpp.

References m_source.

Referenced by buildMultiSiteMultiSpectrum(), buildMultiSiteSingleSpectrum(), makeMapsMultiSiteMultiSpectrum(), makeMapsMultiSiteSingleSpectrum(), updateMultiSiteMultiSpectrum(), and updateMultiSiteSingleSpectrum().

◆ createEquivalentFunctions()

std::vector< IFunction_sptr > Mantid::CurveFitting::Functions::CrystalFieldFunction::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 126 of file CrystalFieldFunction.cpp.

References Mantid::API::CompositeFunction::checkFunction(), checkTargetFunction(), and Mantid::API::CompositeFunction::getFunction().

◆ declareParameter()

void Mantid::CurveFitting::Functions::CrystalFieldFunction::declareParameter	(	const std::string &	name,
		double	initValue = `0`,
		const std::string &	description = `""`
	)

overrideprotectedvirtual

Declare a new parameter.

Implements Mantid::API::IFunction.

Definition at line 393 of file CrystalFieldFunction.cpp.

◆ function()

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

overridevirtual

Evaluate the function.

Implements Mantid::API::IFunction.

Definition at line 103 of file CrystalFieldFunction.cpp.

References m_target, and updateTargetFunction().

Referenced by updatePhysprop().

◆ getAttribute()

IFunction::Attribute Mantid::CurveFitting::Functions::CrystalFieldFunction::getAttribute ( const std::string & attName ) const

overridevirtual

Return a value of attribute attName.

Parameters

attName :: Name of an attribute.

Reimplemented from Mantid::API::IFunction.

Definition at line 487 of file CrystalFieldFunction.cpp.

References Mantid::API::IFunction::getAttribute(), and getAttributeReference().

Referenced by buildMultiSiteSingleSpectrum(), buildSingleSiteSingleSpectrum(), buildSpectrum(), calcExcitations(), hasBackground(), updateMultiSiteSingleSpectrum(), and updateSpectrum().

◆ getAttributeNames()

std::vector< std::string > Mantid::CurveFitting::Functions::CrystalFieldFunction::getAttributeNames ( ) const

overridevirtual

Returns a list of attribute names.

Reimplemented from Mantid::API::IFunction.

Definition at line 480 of file CrystalFieldFunction.cpp.

References buildAttributeNames(), and m_attributeNames.

◆ getAttributeReference()

std::pair< API::IFunction *, std::string > Mantid::CurveFitting::Functions::CrystalFieldFunction::getAttributeReference ( const std::string & attName ) const

private

Get a reference to an attribute.

Parameters

attName :: A name of an attribute. It can be a code rather than an actual name. This method interprets the code and finds the function and attribute it refers to.

Returns: :: A pair (IFunction, attribute_name) where attribute_name is a name that the IFunction has.

Definition at line 527 of file CrystalFieldFunction.cpp.

References Mantid::CurveFitting::Functions::CrystalFieldControl::buildControls(), Mantid::API::CompositeFunction::getFunction(), m_control, m_mapPrefixes2PhysProps, name(), and Mantid::API::CompositeFunction::nFunctions().

Referenced by getAttribute(), hasAttribute(), and setAttribute().

◆ getConstraint()

IConstraint * Mantid::CurveFitting::Functions::CrystalFieldFunction::getConstraint ( size_t i ) const

overridevirtual

Get the i-th constraint.

Reimplemented from Mantid::API::IFunction.

Definition at line 587 of file CrystalFieldFunction.cpp.

References checkSourceFunction(), checkTargetFunction(), Mantid::API::IFunction::getConstraint(), Mantid::API::CompositeFunction::getConstraint(), m_control, m_nControlParams, m_nControlSourceParams, m_source, and m_target.

◆ getError() [1/2]

double Mantid::CurveFitting::Functions::CrystalFieldFunction::getError ( const std::string & name ) const

overridevirtual

Get the fitting error for a parameter by name.

Get the fitting error for a parameter.

Implements Mantid::API::IFunction.

Definition at line 301 of file CrystalFieldFunction.cpp.

References checkSourceFunction(), checkTargetFunction(), Mantid::API::CompositeFunction::getError(), index, m_control, m_nControlParams, m_nControlSourceParams, m_source, m_target, name(), and parameterIndex().

◆ getError() [2/2]

double Mantid::CurveFitting::Functions::CrystalFieldFunction::getError ( size_t i ) const

overridevirtual

Get the fitting error for a parameter.

Implements Mantid::API::IFunction.

Definition at line 288 of file CrystalFieldFunction.cpp.

References checkSourceFunction(), checkTargetFunction(), Mantid::API::CompositeFunction::getError(), m_control, m_nControlParams, m_nControlSourceParams, m_source, and m_target.

◆ getNumberDomains()

size_t Mantid::CurveFitting::Functions::CrystalFieldFunction::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 115 of file CrystalFieldFunction.cpp.

References buildTargetFunction(), and m_target.

◆ getParameter() [1/2]

double Mantid::CurveFitting::Functions::CrystalFieldFunction::getParameter ( const std::string & name ) const

overridevirtual

Get parameter by name.

Implements Mantid::API::IFunction.

Definition at line 213 of file CrystalFieldFunction.cpp.

References getParameter(), index, name(), and parameterIndex().

◆ getParameter() [2/2]

double Mantid::CurveFitting::Functions::CrystalFieldFunction::getParameter ( size_t i ) const

overridevirtual

Get i-th parameter.

Implements Mantid::API::IFunction.

Definition at line 170 of file CrystalFieldFunction.cpp.

References checkSourceFunction(), checkTargetFunction(), Mantid::API::CompositeFunction::getParameter(), m_control, m_nControlParams, m_nControlSourceParams, m_source, and m_target.

Referenced by getParameter().

◆ getParameterIndex()

size_t Mantid::CurveFitting::Functions::CrystalFieldFunction::getParameterIndex ( const API::ParameterReference & ref ) const

overridevirtual

Return parameter index from a parameter reference.

Implements Mantid::API::IFunction.

Definition at line 368 of file CrystalFieldFunction.cpp.

References checkSourceFunction(), checkTargetFunction(), Mantid::API::ParameterReference::getLocalFunction(), Mantid::API::ParameterReference::getLocalIndex(), Mantid::API::CompositeFunction::getParameterIndex(), index, m_control, m_nControlParams, m_nControlSourceParams, m_source, m_target, and nParams().

◆ getParameterStatus()

IFunction::ParameterStatus Mantid::CurveFitting::Functions::CrystalFieldFunction::getParameterStatus ( size_t i ) const

overrideprotectedvirtual

Get status of parameter.

Implements Mantid::API::IFunction.

Definition at line 355 of file CrystalFieldFunction.cpp.

References checkSourceFunction(), checkTargetFunction(), Mantid::API::CompositeFunction::getParameterStatus(), m_control, m_nControlParams, m_nControlSourceParams, m_source, and m_target.

◆ getTie()

ParameterTie * Mantid::CurveFitting::Functions::CrystalFieldFunction::getTie ( size_t i ) const

overridevirtual

Get the tie for i-th parameter.

Reimplemented from Mantid::API::IFunction.

Definition at line 562 of file CrystalFieldFunction.cpp.

References checkSourceFunction(), checkTargetFunction(), Mantid::API::IFunction::getTie(), Mantid::API::CompositeFunction::getTie(), m_control, m_nControlParams, m_nControlSourceParams, m_source, m_target, and Mantid::API::IFunction::tie().

◆ hasAttribute()

bool Mantid::CurveFitting::Functions::CrystalFieldFunction::hasAttribute ( const std::string & name ) const

overridevirtual

Check if attribute attName exists.

Reimplemented from Mantid::API::IFunction.

Definition at line 513 of file CrystalFieldFunction.cpp.

References getAttributeReference().

Referenced by hasBackground().

◆ hasBackground()

bool Mantid::CurveFitting::Functions::CrystalFieldFunction::hasBackground ( ) const

Check if the spectra have a background.

Definition at line 612 of file CrystalFieldFunction.cpp.

References getAttribute(), hasAttribute(), and Mantid::API::IFunction::Attribute::isEmpty().

Referenced by makeMapsMultiSiteMultiSpectrum(), makeMapsMultiSiteSingleSpectrum(), makeMapsSingleSiteMultiSpectrum(), makeMapsSingleSiteSingleSpectrum(), updateMultiSiteMultiSpectrum(), updateMultiSiteSingleSpectrum(), updateSingleSiteMultiSpectrum(), and updateSingleSiteSingleSpectrum().

◆ hasParameter()

bool Mantid::CurveFitting::Functions::CrystalFieldFunction::hasParameter ( const std::string & name ) const

overridevirtual

Check if function has a parameter with this name.

Implements Mantid::API::IFunction.

Definition at line 183 of file CrystalFieldFunction.cpp.

References name(), and parameterIndex().

◆ hasPeaks()

bool Mantid::CurveFitting::Functions::CrystalFieldFunction::hasPeaks ( ) const

Check if there are peaks (there is at least one spectrum).

Definition at line 620 of file CrystalFieldFunction.cpp.

References Mantid::CurveFitting::Functions::CrystalFieldControl::hasPeaks(), and m_control.

◆ hasPhysProperties()

bool Mantid::CurveFitting::Functions::CrystalFieldFunction::hasPhysProperties ( ) const

Check if there are any phys. properties.

Definition at line 623 of file CrystalFieldFunction.cpp.

References Mantid::CurveFitting::Functions::CrystalFieldControl::hasPhysProperties(), and m_control.

◆ ignoreTie()

bool Mantid::CurveFitting::Functions::CrystalFieldFunction::ignoreTie ( const API::ParameterTie & tie ) const

overridevirtual

Checks if whether tie should be ignored.

Reimplemented from Mantid::API::IFunction.

Definition at line 580 of file CrystalFieldFunction.cpp.

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

◆ isExplicitlySet()

bool Mantid::CurveFitting::Functions::CrystalFieldFunction::isExplicitlySet ( size_t i ) const

overridevirtual

Checks if a parameter has been set explicitly.

Implements Mantid::API::IFunction.

Definition at line 275 of file CrystalFieldFunction.cpp.

References checkSourceFunction(), checkTargetFunction(), Mantid::API::CompositeFunction::isExplicitlySet(), m_control, m_nControlParams, m_nControlSourceParams, m_source, and m_target.

◆ isMultiSite()

bool Mantid::CurveFitting::Functions::CrystalFieldFunction::isMultiSite ( ) const

Check if the function is set up for a multi-site calculations.

(Multiple ions defined)

Definition at line 605 of file CrystalFieldFunction.cpp.

References Mantid::CurveFitting::Functions::CrystalFieldControl::isMultiSite(), and m_control.

Referenced by buildTargetFunction(), makeMaps(), and updateTargetFunction().

◆ isMultiSpectrum()

bool Mantid::CurveFitting::Functions::CrystalFieldFunction::isMultiSpectrum ( ) const

Check if the function is set up for a multi-spectrum calculations (Multiple temperatures defined)

Definition at line 609 of file CrystalFieldFunction.cpp.

References Mantid::CurveFitting::Functions::CrystalFieldControl::isMultiSpectrum(), and m_control.

Referenced by buildMultiSite(), buildSingleSite(), makeMaps(), updateMultiSite(), and updateSingleSite().

◆ makeMaps()

void Mantid::CurveFitting::Functions::CrystalFieldFunction::makeMaps ( ) const

private

Make maps between parameter names and indices.

Definition at line 1170 of file CrystalFieldFunction.cpp.

References isMultiSite(), isMultiSpectrum(), m_mapIndices2Names, m_mapNames2Indices, makeMapsMultiSiteMultiSpectrum(), makeMapsMultiSiteSingleSpectrum(), makeMapsSingleSiteMultiSpectrum(), makeMapsSingleSiteSingleSpectrum(), and nParams().

Referenced by parameterIndex(), and parameterName().

◆ makeMapsForFunction()

size_t Mantid::CurveFitting::Functions::CrystalFieldFunction::makeMapsForFunction	(	const IFunction &	fun,
		size_t	iFirst,
		const std::string &	prefix
	)		const

private

Make parameter names from names of a function and map them to indices.

Parameters

fun	:: A function to get parameter names from.
iFirst	:: An index that maps to the first parameter of fun.
prefix	:: A prefix to add to all parameters

Definition at line 1192 of file CrystalFieldFunction.cpp.

References m_mapIndices2Names, m_mapNames2Indices, n, name(), Mantid::API::IFunction::nParams(), and Mantid::API::IFunction::parameterName().

Referenced by makeMapsMultiSiteMultiSpectrum(), makeMapsMultiSiteSingleSpectrum(), makeMapsSingleSiteMultiSpectrum(), and makeMapsSingleSiteSingleSpectrum().

◆ makeMapsMultiSiteMultiSpectrum()

void Mantid::CurveFitting::Functions::CrystalFieldFunction::makeMapsMultiSiteMultiSpectrum ( ) const

private

Parameter-index map for multi-site multi-spectrum.

Definition at line 1296 of file CrystalFieldFunction.cpp.

References compositeSource(), Mantid::API::CompositeFunction::getFunction(), hasBackground(), m_control, m_target, makeMapsForFunction(), Mantid::API::CompositeFunction::nFunctions(), nSpectra(), and std::to_string().

Referenced by makeMaps().

◆ makeMapsMultiSiteSingleSpectrum()

void Mantid::CurveFitting::Functions::CrystalFieldFunction::makeMapsMultiSiteSingleSpectrum ( ) const

private

Parameter-index map for multi-site single-spectrum.

Definition at line 1263 of file CrystalFieldFunction.cpp.

References compositeSource(), hasBackground(), m_target, makeMapsForFunction(), and std::to_string().

Referenced by makeMaps().

◆ makeMapsSingleSiteMultiSpectrum()

void Mantid::CurveFitting::Functions::CrystalFieldFunction::makeMapsSingleSiteMultiSpectrum ( ) const

private

Parameter-index map for single-site multi-spectrum.

Definition at line 1224 of file CrystalFieldFunction.cpp.

References Mantid::API::CompositeFunction::getFunction(), hasBackground(), m_control, m_source, m_target, makeMapsForFunction(), Mantid::API::CompositeFunction::nFunctions(), nSpectra(), Mantid::CurveFitting::Functions::CrystalFieldControl::physProps(), and std::to_string().

Referenced by makeMaps().

◆ makeMapsSingleSiteSingleSpectrum()

void Mantid::CurveFitting::Functions::CrystalFieldFunction::makeMapsSingleSiteSingleSpectrum ( ) const

private

Parameter-index map for single-site single-spectrum.

Definition at line 1205 of file CrystalFieldFunction.cpp.

References hasBackground(), m_source, m_target, makeMapsForFunction(), and std::to_string().

Referenced by makeMaps().

◆ name()

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

inlineoverridevirtual

Returns the function's name.

Implements Mantid::API::IFunction.

Definition at line 25 of file CrystalFieldFunction.h.

Referenced by buildAttributeNames(), getAttributeReference(), getError(), getParameter(), hasParameter(), makeMapsForFunction(), parameterIndex(), setError(), setParameter(), and setParameterDescription().

◆ nAttributes()

size_t Mantid::CurveFitting::Functions::CrystalFieldFunction::nAttributes ( ) const

overridevirtual

Returns the number of attributes associated with the function.

Reimplemented from Mantid::API::IFunction.

Definition at line 474 of file CrystalFieldFunction.cpp.

References buildAttributeNames(), and m_attributeNames.

◆ nParams()

size_t Mantid::CurveFitting::Functions::CrystalFieldFunction::nParams ( ) const

overridevirtual

Total number of parameters.

Implements Mantid::API::IFunction.

Definition at line 219 of file CrystalFieldFunction.cpp.

References checkSourceFunction(), checkTargetFunction(), m_nControlSourceParams, m_source, and m_target.

Referenced by getParameterIndex(), makeMaps(), parameterIndex(), and parameterName().

◆ nSpectra()

size_t Mantid::CurveFitting::Functions::CrystalFieldFunction::nSpectra ( ) const

Get number of the number of spectra (excluding phys prop data).

Definition at line 556 of file CrystalFieldFunction.cpp.

References m_control, and Mantid::API::CompositeFunction::nFunctions().

Referenced by buildAttributeNames(), buildMultiSiteMultiSpectrum(), buildSingleSiteMultiSpectrum(), makeMapsMultiSiteMultiSpectrum(), and makeMapsSingleSiteMultiSpectrum().

◆ parameterDescription()

std::string Mantid::CurveFitting::Functions::CrystalFieldFunction::parameterDescription ( size_t i ) const

overridevirtual

Returns the description of parameter i.

Implements Mantid::API::IFunction.

Definition at line 262 of file CrystalFieldFunction.cpp.

References checkSourceFunction(), checkTargetFunction(), m_control, m_nControlParams, m_nControlSourceParams, m_source, m_target, and Mantid::API::CompositeFunction::parameterDescription().

◆ parameterIndex()

size_t Mantid::CurveFitting::Functions::CrystalFieldFunction::parameterIndex ( const std::string & name ) const

overridevirtual

Returns the index of parameter name.

Returns the index of a parameter with a given name.

Parameters

name	:: Name of a parameter.

Implements Mantid::API::IFunction.

Definition at line 234 of file CrystalFieldFunction.cpp.

References checkSourceFunction(), checkTargetFunction(), m_mapIndices2Names, m_mapNames2Indices, makeMaps(), name(), and nParams().

Referenced by getError(), getParameter(), hasParameter(), setError(), setParameter(), and setParameterDescription().

◆ parameterName()

std::string Mantid::CurveFitting::Functions::CrystalFieldFunction::parameterName ( size_t i ) const

overridevirtual

Returns the name of parameter i.

Implements Mantid::API::IFunction.

Definition at line 248 of file CrystalFieldFunction.cpp.

References checkSourceFunction(), checkTargetFunction(), m_mapIndices2Names, makeMaps(), nParams(), and std::to_string().

◆ setAttribute()

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

overridevirtual

Set a value to attribute attName.

Perform custom actions on setting certain attributes.

Reimplemented from Mantid::API::IFunction.

Definition at line 497 of file CrystalFieldFunction.cpp.

References cacheSourceParameters(), getAttributeReference(), m_control, m_dirtyTarget, m_source, and Mantid::API::IFunction::setAttribute().

◆ setError() [1/2]

void Mantid::CurveFitting::Functions::CrystalFieldFunction::setError	(	const std::string &	name,
		double	err
	)

overridevirtual

Set the fitting error for a parameter by name.

Set the fitting error for a parameter.

Implements Mantid::API::IFunction.

Definition at line 328 of file CrystalFieldFunction.cpp.

References checkSourceFunction(), checkTargetFunction(), index, m_control, m_nControlParams, m_nControlSourceParams, m_source, m_target, name(), parameterIndex(), and Mantid::API::CompositeFunction::setError().

◆ setError() [2/2]

void Mantid::CurveFitting::Functions::CrystalFieldFunction::setError	(	size_t	i,
		double	err
	)

overridevirtual

Set the fitting error for a parameter.

Implements Mantid::API::IFunction.

Definition at line 315 of file CrystalFieldFunction.cpp.

References checkSourceFunction(), checkTargetFunction(), m_control, m_nControlParams, m_nControlSourceParams, m_source, m_target, and Mantid::API::CompositeFunction::setError().

◆ setParameter() [1/2]

void Mantid::CurveFitting::Functions::CrystalFieldFunction::setParameter	(	const std::string &	name,
		const double &	value,
		bool	explicitlySet = `true`
	)

overridevirtual

Set parameter by name.

Implements Mantid::API::IFunction.

Definition at line 193 of file CrystalFieldFunction.cpp.

References index, name(), parameterIndex(), setParameter(), and value.

◆ setParameter() [2/2]

void Mantid::CurveFitting::Functions::CrystalFieldFunction::setParameter	(	size_t	i,
		const double &	value,
		bool	explicitlySet = `true`
	)

overridevirtual

Set i-th parameter.

Implements Mantid::API::IFunction.

Definition at line 142 of file CrystalFieldFunction.cpp.

References checkSourceFunction(), checkTargetFunction(), m_control, m_dirtyTarget, m_nControlParams, m_nControlSourceParams, m_source, m_target, Mantid::API::CompositeFunction::setParameter(), and value.

Referenced by setParameter().

◆ setParameterDescription() [1/2]

void Mantid::CurveFitting::Functions::CrystalFieldFunction::setParameterDescription	(	const std::string &	name,
		const std::string &	description
	)

overridevirtual

Set description of parameter by name.

Implements Mantid::API::IFunction.

Definition at line 207 of file CrystalFieldFunction.cpp.

References index, name(), parameterIndex(), and setParameterDescription().

◆ setParameterDescription() [2/2]

void Mantid::CurveFitting::Functions::CrystalFieldFunction::setParameterDescription	(	size_t	i,
		const std::string &	description
	)

overridevirtual

Set i-th parameter description.

Implements Mantid::API::IFunction.

Definition at line 157 of file CrystalFieldFunction.cpp.

References checkSourceFunction(), checkTargetFunction(), m_control, m_nControlParams, m_nControlSourceParams, m_source, m_target, and Mantid::API::CompositeFunction::setParameterDescription().

Referenced by setParameterDescription().

◆ setParameterStatus()

void Mantid::CurveFitting::Functions::CrystalFieldFunction::setParameterStatus	(	size_t	i,
		IFunction::ParameterStatus	status
	)

overrideprotectedvirtual

Change status of parameter.

Implements Mantid::API::IFunction.

Definition at line 342 of file CrystalFieldFunction.cpp.

References checkSourceFunction(), checkTargetFunction(), m_control, m_nControlParams, m_nControlSourceParams, m_source, m_target, and Mantid::API::CompositeFunction::setParameterStatus().

◆ setSource()

void Mantid::CurveFitting::Functions::CrystalFieldFunction::setSource ( API::IFunction_sptr source ) const

private

Set the source function.

Parameters

source :: New source function.

Definition at line 113 of file CrystalFieldFunction.cpp.

References m_source.

Referenced by buildSourceFunction().

◆ setUpForFit()

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

overridevirtual

Set up the function for a fit.

Reimplemented from Mantid::API::IFunction.

Definition at line 386 of file CrystalFieldFunction.cpp.

References checkSourceFunction(), Mantid::API::IFunction::setUpForFit(), and updateTargetFunction().

◆ updateMultiSite()

void Mantid::CurveFitting::Functions::CrystalFieldFunction::updateMultiSite ( ) const

private

Update the target function in a multi site case.

Definition at line 1028 of file CrystalFieldFunction.cpp.

References isMultiSpectrum(), updateMultiSiteMultiSpectrum(), and updateMultiSiteSingleSpectrum().

Referenced by updateTargetFunction().

◆ updateMultiSiteMultiSpectrum()

void Mantid::CurveFitting::Functions::CrystalFieldFunction::updateMultiSiteMultiSpectrum ( ) const

private

Update the target function in a multi site - multi spectrum case.

Definition at line 1106 of file CrystalFieldFunction.cpp.

References Mantid::CurveFitting::Functions::CrystalFieldPeaksBase::calculateEigenSystem(), compositeSource(), Mantid::CurveFitting::Functions::CrystalFieldControl::FWHMs(), Mantid::API::CompositeFunction::getFunction(), hasBackground(), m_control, m_mapPrefixes2PhysProps, m_target, Mantid::CurveFitting::Functions::CrystalFieldControl::temperatures(), std::to_string(), updatePhysprop(), and updateSpectrum().

Referenced by updateMultiSite().

◆ updateMultiSiteSingleSpectrum()

void Mantid::CurveFitting::Functions::CrystalFieldFunction::updateMultiSiteSingleSpectrum ( ) const

private

Update the target function in a multi site - single spectrum case.

Definition at line 1083 of file CrystalFieldFunction.cpp.

References Mantid::API::IFunction::Attribute::asBool(), Mantid::API::IFunction::Attribute::asDouble(), Mantid::API::IFunction::Attribute::asString(), Mantid::API::IFunction::Attribute::asVector(), compositeSource(), Mantid::CurveFitting::Functions::CrystalFieldControl::FWHMs(), Mantid::API::CompositeFunction::getAttribute(), getAttribute(), hasBackground(), m_control, m_target, and Mantid::CurveFitting::Functions::CrystalFieldUtils::updateSpectrumFunction().

Referenced by updateMultiSite().

◆ updatePhysprop()

void Mantid::CurveFitting::Functions::CrystalFieldFunction::updatePhysprop	(	int	nre,
		const DoubleFortranVector &	energies,
		const ComplexFortranMatrix &	waveFunctions,
		const ComplexFortranMatrix &	hamiltonian,
		API::IFunction &	function
	)		const

private

Update a physical property function.

Parameters

nre	:: An id of the ion.
energies	:: A vector with energies.
waveFunctions	:: A matrix with wave functions.
hamiltonian	:: A matrix with the hamiltonian.
function	:: A function to update.

Definition at line 980 of file CrystalFieldFunction.cpp.

References function(), Mantid::CurveFitting::Functions::CrystalFieldSusceptibilityCalculation::setEigensystem(), Mantid::CurveFitting::Functions::CrystalFieldHeatCapacityCalculation::setEnergy(), Mantid::CurveFitting::Functions::CrystalFieldMagnetisationCalculation::setHamiltonian(), and Mantid::CurveFitting::Functions::CrystalFieldMomentCalculation::setHamiltonian().

Referenced by updateMultiSiteMultiSpectrum(), and updateSingleSiteMultiSpectrum().

◆ updateSingleSite()

void Mantid::CurveFitting::Functions::CrystalFieldFunction::updateSingleSite ( ) const

private

Update the target function in a single site case.

Definition at line 1019 of file CrystalFieldFunction.cpp.

References isMultiSpectrum(), updateSingleSiteMultiSpectrum(), and updateSingleSiteSingleSpectrum().

Referenced by updateTargetFunction().

◆ updateSingleSiteMultiSpectrum()

void Mantid::CurveFitting::Functions::CrystalFieldFunction::updateSingleSiteMultiSpectrum ( ) const

private

Update the target function in a single site - multi spectrum case.

Definition at line 1057 of file CrystalFieldFunction.cpp.

References Mantid::CurveFitting::Functions::CrystalFieldPeaksBase::calculateEigenSystem(), Mantid::CurveFitting::Functions::CrystalFieldControl::FWHMs(), Mantid::API::CompositeFunction::getFunction(), hasBackground(), m_control, m_mapPrefixes2PhysProps, Mantid::CurveFitting::Functions::CrystalFieldControl::temperatures(), updatePhysprop(), and updateSpectrum().

Referenced by updateSingleSite().

◆ updateSingleSiteSingleSpectrum()

void Mantid::CurveFitting::Functions::CrystalFieldFunction::updateSingleSiteSingleSpectrum ( ) const

private

Update the target function in a single site - single spectrum case.

Definition at line 1037 of file CrystalFieldFunction.cpp.

References Mantid::API::IFunction::Attribute::asBool(), Mantid::API::IFunction::Attribute::asDouble(), Mantid::API::IFunction::Attribute::asString(), Mantid::API::IFunction::Attribute::asVector(), Mantid::CurveFitting::Functions::CrystalFieldControl::FWHMs(), Mantid::API::CompositeFunction::getAttribute(), hasBackground(), m_control, m_source, m_target, and Mantid::CurveFitting::Functions::CrystalFieldUtils::updateSpectrumFunction().

Referenced by updateSingleSite().

◆ updateSpectrum()

void Mantid::CurveFitting::Functions::CrystalFieldFunction::updateSpectrum	(	API::IFunction &	spectrum,
		int	nre,
		const DoubleFortranVector &	energies,
		const ComplexFortranMatrix &	waveFunctions,
		double	temperature,
		double	fwhm,
		size_t	iSpec,
		size_t	iFirst,
		double	intensityScaling
	)		const

private

Update a function for a single spectrum.

Parameters

spectrum	:: A Spectrum function to update.
nre	:: An id of the ion.
energies	:: A vector with energies.
waveFunctions	:: A matrix with wave functions.
temperature	:: A temperature of the spectrum.
fwhm	:: A full width at half maximum to set to each peak.
iSpec	:: An index of the created spectrum in m_target composite function.
iFirst	:: An index of the first peak in spectrum composite function.
intensityScaling	:: A scaling factor for the intensities.

Definition at line 1153 of file CrystalFieldFunction.cpp.

References Mantid::API::IFunction::Attribute::asBool(), Mantid::API::IFunction::Attribute::asDouble(), Mantid::API::IFunction::Attribute::asString(), calcExcitations(), getAttribute(), Mantid::API::CompositeFunction::getFunction(), m_control, and Mantid::CurveFitting::Functions::CrystalFieldUtils::updateSpectrumFunction().

Referenced by updateMultiSiteMultiSpectrum(), and updateSingleSiteMultiSpectrum().

◆ updateTargetFunction()

void Mantid::CurveFitting::Functions::CrystalFieldFunction::updateTargetFunction ( ) const

protected

Update the target function.

Update m_spectrum function.

Definition at line 1004 of file CrystalFieldFunction.cpp.

References buildTargetFunction(), isMultiSite(), m_dirtyTarget, m_target, updateMultiSite(), and updateSingleSite().

Referenced by checkTargetFunction(), function(), and setUpForFit().

Member Data Documentation

◆ m_attributeNames

std::vector<std::string> Mantid::CurveFitting::Functions::CrystalFieldFunction::m_attributeNames

mutableprivate

Attribute names.

Definition at line 210 of file CrystalFieldFunction.h.

Referenced by buildAttributeNames(), buildTargetFunction(), getAttributeNames(), and nAttributes().

◆ m_control

CrystalFieldControl Mantid::CurveFitting::Functions::CrystalFieldFunction::m_control

mutableprivate

Function that creates the source function.

Definition at line 194 of file CrystalFieldFunction.h.

Referenced by buildAttributeNames(), buildMultiSiteMultiSpectrum(), buildMultiSiteSingleSpectrum(), buildSingleSiteMultiSpectrum(), buildSingleSiteSingleSpectrum(), buildSourceFunction(), buildSpectrum(), getAttributeReference(), getConstraint(), getError(), getParameter(), getParameterIndex(), getParameterStatus(), getTie(), hasPeaks(), hasPhysProperties(), isExplicitlySet(), isMultiSite(), isMultiSpectrum(), makeMapsMultiSiteMultiSpectrum(), makeMapsSingleSiteMultiSpectrum(), nSpectra(), parameterDescription(), setAttribute(), setError(), setParameter(), setParameterDescription(), setParameterStatus(), updateMultiSiteMultiSpectrum(), updateMultiSiteSingleSpectrum(), updateSingleSiteMultiSpectrum(), updateSingleSiteSingleSpectrum(), and updateSpectrum().

◆ m_dirtyTarget

bool Mantid::CurveFitting::Functions::CrystalFieldFunction::m_dirtyTarget

mutableprivate

Flag indicating that updateTargetFunction() is required.

Definition at line 204 of file CrystalFieldFunction.h.

Referenced by buildTargetFunction(), checkTargetFunction(), setAttribute(), setParameter(), and updateTargetFunction().

◆ m_fixResetCache

std::vector<bool> Mantid::CurveFitting::Functions::CrystalFieldFunction::m_fixResetCache

mutableprivate

Definition at line 215 of file CrystalFieldFunction.h.

Referenced by buildSourceFunction(), and cacheSourceParameters().

◆ m_mapIndices2Names

std::vector<std::string> Mantid::CurveFitting::Functions::CrystalFieldFunction::m_mapIndices2Names

mutableprivate

Map parameter indices to names.

Definition at line 208 of file CrystalFieldFunction.h.

Referenced by makeMaps(), makeMapsForFunction(), parameterIndex(), and parameterName().

◆ m_mapNames2Indices

std::unordered_map<std::string, size_t> Mantid::CurveFitting::Functions::CrystalFieldFunction::m_mapNames2Indices

mutableprivate

Map parameter names to indices.

Definition at line 206 of file CrystalFieldFunction.h.

Referenced by makeMaps(), makeMapsForFunction(), and parameterIndex().

◆ m_mapPrefixes2PhysProps

std::unordered_map<std::string, API::IFunction_sptr> Mantid::CurveFitting::Functions::CrystalFieldFunction::m_mapPrefixes2PhysProps

mutableprivate

Map parameter/attribute prefixes to pointers to phys prop functions.

Definition at line 212 of file CrystalFieldFunction.h.

Referenced by buildMultiSiteMultiSpectrum(), buildSingleSiteMultiSpectrum(), getAttributeReference(), updateMultiSiteMultiSpectrum(), and updateSingleSiteMultiSpectrum().

◆ m_nControlParams

size_t Mantid::CurveFitting::Functions::CrystalFieldFunction::m_nControlParams

mutableprivate

Cached number of parameters in m_control.

Definition at line 200 of file CrystalFieldFunction.h.

Referenced by buildSourceFunction(), getConstraint(), getError(), getParameter(), getParameterIndex(), getParameterStatus(), getTie(), isExplicitlySet(), parameterDescription(), setError(), setParameter(), setParameterDescription(), and setParameterStatus().

◆ m_nControlSourceParams

size_t Mantid::CurveFitting::Functions::CrystalFieldFunction::m_nControlSourceParams

mutableprivate

Cached number of parameters in m_control and m_source.

Definition at line 202 of file CrystalFieldFunction.h.

Referenced by buildSourceFunction(), getConstraint(), getError(), getParameter(), getParameterIndex(), getParameterStatus(), getTie(), isExplicitlySet(), nParams(), parameterDescription(), setError(), setParameter(), setParameterDescription(), and setParameterStatus().

◆ m_parameterResetCache

std::vector<double> Mantid::CurveFitting::Functions::CrystalFieldFunction::m_parameterResetCache

mutableprivate

Temporary cache for parameter values during source function resetting.

Definition at line 214 of file CrystalFieldFunction.h.

Referenced by buildSourceFunction(), and cacheSourceParameters().

◆ m_source

API::IFunction_sptr Mantid::CurveFitting::Functions::CrystalFieldFunction::m_source

mutableprivate

Function that calculates parameters of the target function.

Definition at line 196 of file CrystalFieldFunction.h.

Referenced by buildSingleSiteSingleSpectrum(), buildSourceFunction(), cacheSourceParameters(), checkSourceFunction(), compositeSource(), getConstraint(), getError(), getParameter(), getParameterIndex(), getParameterStatus(), getTie(), isExplicitlySet(), makeMapsSingleSiteMultiSpectrum(), makeMapsSingleSiteSingleSpectrum(), nParams(), parameterDescription(), setAttribute(), setError(), setParameter(), setParameterDescription(), setParameterStatus(), setSource(), and updateSingleSiteSingleSpectrum().

◆ m_target

API::CompositeFunction_sptr Mantid::CurveFitting::Functions::CrystalFieldFunction::m_target

mutableprivate

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

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

Public Member Functions

Checks

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ CrystalFieldFunction()

Member Function Documentation

◆ buildAttributeNames()

◆ buildMultiSite()

◆ buildMultiSiteMultiSpectrum()

◆ buildMultiSiteSingleSpectrum()

◆ buildPhysprop()

◆ buildSingleSite()

◆ buildSingleSiteMultiSpectrum()

◆ buildSingleSiteSingleSpectrum()

◆ buildSourceFunction()

◆ buildSpectrum()

◆ buildTargetFunction()

◆ cacheSourceParameters()

◆ calcExcitations()

◆ category()

◆ checkSourceFunction()

◆ checkTargetFunction()

◆ compositeSource()

◆ createEquivalentFunctions()

◆ declareParameter()

◆ function()

◆ getAttribute()

◆ getAttributeNames()

◆ getAttributeReference()

◆ getConstraint()

◆ getError() [1/2]

◆ getError() [2/2]

◆ getNumberDomains()

◆ getParameter() [1/2]

◆ getParameter() [2/2]

◆ getParameterIndex()

◆ getParameterStatus()

◆ getTie()

◆ hasAttribute()

◆ hasBackground()

◆ hasParameter()

◆ hasPeaks()

◆ hasPhysProperties()

◆ ignoreTie()

◆ isExplicitlySet()

◆ isMultiSite()

◆ isMultiSpectrum()

◆ makeMaps()

◆ makeMapsForFunction()

◆ makeMapsMultiSiteMultiSpectrum()

◆ makeMapsMultiSiteSingleSpectrum()

◆ makeMapsSingleSiteMultiSpectrum()

◆ makeMapsSingleSiteSingleSpectrum()

◆ name()

◆ nAttributes()

◆ nParams()

◆ nSpectra()

◆ parameterDescription()

◆ parameterIndex()

◆ parameterName()

◆ setAttribute()

◆ setError() [1/2]

◆ setError() [2/2]

◆ setParameter() [1/2]

◆ setParameter() [2/2]

◆ setParameterDescription() [1/2]

◆ setParameterDescription() [2/2]

◆ setParameterStatus()

◆ setSource()

◆ setUpForFit()

◆ updateMultiSite()

◆ updateMultiSiteMultiSpectrum()

◆ updateMultiSiteSingleSpectrum()

◆ updatePhysprop()

◆ updateSingleSite()

◆ updateSingleSiteMultiSpectrum()

◆ updateSingleSiteSingleSpectrum()

◆ updateSpectrum()

◆ updateTargetFunction()