FitPeak : Fit a single peak. More...

#include <FitPeak.h>

Inheritance diagram for Mantid::Algorithms::FitPeak:

Public Member Functions
const std::string	category () const override
	Algorithm's category for identification.

	FitPeak ()
	Constructor.

const std::string	name () const override
	Algorithm's name.

const std::string	summary () const override
	Summary of algorithms purpose.

int	version () const override
	Algorithm's version.

Public Member Functions inherited from Mantid::API::Algorithm
	Algorithm ()
	Constructor.

	Algorithm (const Algorithm &)=delete

Algorithm &	operator= (const Algorithm &)=delete

	~Algorithm () override
	Virtual destructor.

void	initialize () override
	Initialization method invoked by the framework.

bool	execute () override final
	The actions to be performed by the algorithm on a dataset.

void	addTimer (const std::string &name, const Kernel::time_point_ns &begin, const Kernel::time_point_ns &end)

void	executeAsChildAlg () override
	Execute as a Child Algorithm.

std::map< std::string, std::string >	validateInputs () override
	Perform validation of ALL the input properties of the algorithm.

ExecutionState	executionState () const override
	Gets the current execution state.

ResultState	resultState () const override
	Gets the current result State.

bool	isInitialized () const override
	Has the Algorithm already been initialized.

bool	isExecuted () const override
	Has the Algorithm already been executed successfully.

bool	isRunning () const override
	True if the algorithm is running.

bool	isReadyForGarbageCollection () const override
	True if the algorithm is ready for garbage collection.

bool	isChild () const override
	To query whether algorithm is a child.

void	setChild (const bool isChild) override
	To set whether algorithm is a child.

void	enableHistoryRecordingForChild (const bool on) override
	Change the state of the history recording flag.

bool	isRecordingHistoryForChild ()

void	setAlwaysStoreInADS (const bool doStore) override
	Do we ALWAYS store in the AnalysisDataService? This is set to true for python algorithms' child algorithms.

bool	getAlwaysStoreInADS () const override
	Returns true if we always store in the AnalysisDataService.

void	setRethrows (const bool rethrow) override
	Set whether the algorithm will rethrow exceptions.

Poco::ActiveResult< bool >	executeAsync () override
	Asynchronous execution.

void	addObserver (const Poco::AbstractObserver &observer) const override
	Add an observer for a notification.

void	removeObserver (const Poco::AbstractObserver &observer) const override
	Remove an observer.

void	cancel () override
	Raises the cancel flag.

bool	getCancel () const
	Returns the cancellation state.

Kernel::Logger &	getLogger () const
	Returns a reference to the logger.

void	setLogging (const bool value) override
	Logging can be disabled by passing a value of false.

bool	isLogging () const override
	returns the status of logging, True = enabled

void	setLoggingOffset (const int value) override
	gets the logging priority offset

int	getLoggingOffset () const override
	returns the logging priority offset

void	setAlgStartupLogging (const bool enabled) override
	disable Logging of start and end messages

bool	getAlgStartupLogging () const override
	get the state of Logging of start and end messages

void	setChildStartProgress (const double startProgress) const override
	setting the child start progress

void	setChildEndProgress (const double endProgress) const override
	setting the child end progress

std::string	toString () const override
	Serialize an object to a string.

::Json::Value	toJson () const override
	Serialize an object to a json object.

virtual std::shared_ptr< Algorithm >	createChildAlgorithm (const std::string &name, const double startProgress=-1., const double endProgress=-1., const bool enableLogging=true, const int &version=-1)
	Create a Child Algorithm.

void	setupAsChildAlgorithm (const Algorithm_sptr &algorithm, const double startProgress=-1., const double endProgress=-1., const bool enableLogging=true)
	Setup algorithm as child algorithm.

void	trackAlgorithmHistory (std::shared_ptr< AlgorithmHistory > parentHist)
	set whether we wish to track the child algorithm's history and pass it the parent object to fill.

void	findWorkspaces (WorkspaceVector &workspaces, unsigned int direction, bool checkADS=false) const
	Populate lists of the workspace properties for a given direction (InOut workspaces are included in both input/output)

virtual bool	checkGroups ()
	Check the input workspace properties for groups.

virtual bool	processGroups ()
	Process WorkspaceGroup inputs.

void	copyNonWorkspaceProperties (IAlgorithm *alg, int periodNum)
	Copy all the non-workspace properties from this to alg.

void	declareProperty (std::unique_ptr< Kernel::Property > p, const std::string &doc="") override
	Add a property to the list of managed properties.

void	declareOrReplaceProperty (std::unique_ptr< Kernel::Property > p, const std::string &doc="") override
	Add or replace property in the list of managed properties.

void	resetProperties () override
	Reset property values back to initial values (blank or default values)

void	setProperties (const std::string &propertiesJson, const std::unordered_set< std::string > &ignoreProperties=std::unordered_set< std::string >(), bool createMissing=false) override
	Set the ordered list of properties by one string of values, separated by semicolons.

void	setProperties (const ::Json::Value &jsonValue, const std::unordered_set< std::string > &ignoreProperties=std::unordered_set< std::string >(), bool createMissing=false) override
	Sets all the declared properties from a json object.

void	setPropertiesWithString (const std::string &propertiesString, const std::unordered_set< std::string > &ignoreProperties=std::unordered_set< std::string >()) override
	Sets all the declared properties from a string.

void	setPropertyValue (const std::string &name, const std::string &value) override
	Set the value of a property by string N.B.

void	setPropertyValueFromJson (const std::string &name, const Json::Value &value) override
	Set the value of a property by Json::Value object.

void	setPropertyOrdinal (const int &index, const std::string &value) override
	Set the value of a property by an index N.B.

virtual void	copyPropertiesFrom (const Algorithm &alg)
	Make m_properties point to the same PropertyManager as alg.m_properties.

bool	existsProperty (const std::string &name) const override
	Checks whether the named property is already in the list of managed property.

bool	validateProperties () const override
	Validates all the properties in the collection.

size_t	propertyCount () const override
	Count the number of properties under management.

std::string	getPropertyValue (const std::string &name) const override
	Get the value of a property as a string.

const std::vector< Kernel::Property * > &	getProperties () const override
	Get the list of managed properties.

std::vector< std::string >	getDeclaredPropertyNames () const noexcept override
	Return the list of declared property names.

TypedValue	getProperty (const std::string &name) const override
	Get the value of a property.

std::string	asString (bool withDefaultValues=false) const override
	Return the property manager serialized as a string.

::Json::Value	asJson (bool withDefaultValues=false) const override
	Return the property manager serialized as a json object.

bool	isDefault (const std::string &name) const

void	removeProperty (const std::string &name, const bool delproperty=true) override
	Removes the property from management.

std::unique_ptr< Kernel::Property >	takeProperty (const size_t index) override
	Removes the property from management and returns a pointer to it.

void	clear () override
	Clears all properties under management.

void	afterPropertySet (const std::string &) override
	Override this method to perform a custom action right after a property was set.

Kernel::Property *	getPointerToProperty (const std::string &name) const override
	Get a property by name.

Kernel::Property *	getPointerToPropertyOrdinal (const int &index) const override
	Get a property by an index.

virtual void	declareProperty (std::unique_ptr< Property > p, const std::string &doc="")=0
	Function to declare properties (i.e. store them)

template<typename T >
void	declareProperty (const std::string &name, T value, IValidator_sptr validator=std::make_shared< NullValidator >(), const std::string &doc="", const unsigned int direction=Direction::Input)
	Add a property of the template type to the list of managed properties.

template<typename T >
void	declareProperty (const std::string &name, T value, const std::string &doc, const unsigned int direction=Direction::Input)
	Add a property to the list of managed properties with no validator.

template<typename T >
void	declareProperty (const std::string &name, T value, const unsigned int direction)
	Add a property of the template type to the list of managed properties.

void	declareProperty (const std::string &name, const char *value, IValidator_sptr validator=std::make_shared< NullValidator >(), const std::string &doc=std::string(), const unsigned int direction=Direction::Input)
	Specialised version of declareProperty template method to prevent the creation of a PropertyWithValue of type const char* if an argument in quotes is passed (it will be converted to a string).

void	declareProperty (const std::string &name, const char *value, const std::string &doc, IValidator_sptr validator=std::make_shared< NullValidator >(), const unsigned int direction=Direction::Input)
	Specialised version of declareProperty template method to prevent the creation of a PropertyWithValue of type const char* if an argument in quotes is passed (it will be converted to a string).

void	declareProperty (const std::string &name, const char *value, const unsigned int direction)
	Add a property of string type to the list of managed properties.

const std::string	category () const override
	function to return a category of the algorithm.

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

const std::string	categorySeparator () const override
	Function to return the separator token for the category string.

const std::vector< std::string >	seeAlso () const override
	Function to return all of the seeAlso (these are not validated) algorithms related to this algorithm.A default implementation is provided.

const std::string	alias () const override
	function to return any aliases to the algorithm; A default implementation is provided

const std::string	aliasDeprecated () const override
	Expiration date (in ISO8601 format) for the algorithm aliases; default implementation for no expiration date.

const std::string	helpURL () const override
	function to return URL for algorithm documentation; A default implementation is provided.

template<typename T , typename = typename std::enable_if<std::is_convertible<T , MatrixWorkspace >::value>::type>
std::tuple< std::shared_ptr< T >, Indexing::SpectrumIndexSet >	getWorkspaceAndIndices (const std::string &name) const
	Mechanism for retriving the index property.

template<typename T1 , typename T2 , typename = typename std::enable_if<std::is_convertible<T1 , MatrixWorkspace >::value>::type, typename = typename std::enable_if<std::is_convertible<T2 , std::string >::value \|\| std::is_convertible<T2 , std::vector<int64_t> >::value>::type>
void	setWorkspaceInputProperties (const std::string &name, const std::shared_ptr< T1 > &wksp, IndexType type, const T2 &list)
	Mechanism for setting the index property with a workspace shared pointer.

template<typename T1 , typename T2 , typename = typename std::enable_if<std::is_convertible<T1 , MatrixWorkspace >::value>::type, typename = typename std::enable_if<std::is_convertible<T2 , std::string >::value \|\| std::is_convertible<T2 , std::vector<int64_t> >::value>::type>
void	setWorkspaceInputProperties (const std::string &name, const std::string &wsName, IndexType type, const T2 &list)
	Mechanism for setting the index property with a workspace shared pointer.

const std::string	workspaceMethodName () const override

const std::vector< std::string >	workspaceMethodOn () const override

const std::string	workspaceMethodInputProperty () const override

AlgorithmID	getAlgorithmID () const override
	Algorithm ID.

Algorithms As Methods
Public Member Functions inherited from Mantid::Kernel::IPropertyManager
void	declareProperty (const std::string &name, const char *value, const std::string &doc, IValidator_sptr validator=std::make_shared< NullValidator >(), const unsigned int direction=Direction::Input)
	Specialised version of declareProperty template method to prevent the creation of a PropertyWithValue of type const char* if an argument in quotes is passed (it will be converted to a string).

void	declareProperty (const std::string &name, const char *value, const unsigned int direction)
	Add a property of string type to the list of managed properties.

void	declareProperty (const std::string &name, const char *value, IValidator_sptr validator=std::make_shared< NullValidator >(), const std::string &doc=std::string(), const unsigned int direction=Direction::Input)
	Specialised version of declareProperty template method to prevent the creation of a PropertyWithValue of type const char* if an argument in quotes is passed (it will be converted to a string).

template<typename T >
void	declareProperty (const std::string &name, T value, const std::string &doc, const unsigned int direction=Direction::Input)
	Add a property to the list of managed properties with no validator.

template<typename T >
void	declareProperty (const std::string &name, T value, const unsigned int direction)
	Add a property of the template type to the list of managed properties.

template<typename T >
void	declareProperty (const std::string &name, T value, IValidator_sptr validator=std::make_shared< NullValidator >(), const std::string &doc="", const unsigned int direction=Direction::Input)
	Add a property of the template type to the list of managed properties.

virtual void	filterByProperty (Mantid::Kernel::LogFilter *, const std::vector< std::string > &)

std::vector< Property * >	getPropertiesInGroup (const std::string &group) const
	Get the list of managed properties in a given group.

IPropertyManager *	setProperty (const std::string &name, const char *value)
	Specialised version of setProperty template method to handle const char *.

IPropertyManager *	setProperty (const std::string &name, const std::string &value)
	Specialised version of setProperty template method to handle std::string.

template<typename T >
IPropertyManager *	setProperty (const std::string &name, const T &value)
	Templated method to set the value of a PropertyWithValue.

template<typename T >
IPropertyManager *	setProperty (const std::string &name, std::unique_ptr< T > value)
	Templated method to set the value of a PropertyWithValue from a std::unique_ptr.

void	setPropertyGroup (const std::string &name, const std::string &group)
	Set the group for a given property.

void	setPropertySettings (const std::string &name, std::unique_ptr< IPropertySettings > settings)

void	updatePropertyValues (const IPropertyManager &other)
	Update values of the existing properties.

virtual	~IPropertyManager ()=default

Private Member Functions
std::vector< std::string >	addFunctionParameterNames (const std::vector< std::string > &funcnames)
	Add function's parameter names after peak function name.

double	checkFittedPeak (API::IPeakFunction_sptr peakfunc, double costfuncvalue, std::string &errorreason)
	Check the fitted peak value to see whether it is valud.

void	createFunctions ()
	Create functions.

double	estimatePeakHeight (API::IPeakFunction_sptr peakfunc, API::MatrixWorkspace_sptr dataws, size_t wsindex, size_t ixmin, size_t ixmax)
	Estimate the peak height from a set of data containing pure peaks.

void	exec () override
	Declare properties.

API::IBackgroundFunction_sptr	fitBackground (API::IBackgroundFunction_sptr bkgdfunc)
	Fit background with multiple domain.

double	fitCompositeFunction (API::IPeakFunction_sptr peakfunc, API::IBackgroundFunction_sptr bkgdfunc, API::MatrixWorkspace_sptr dataws, size_t wsindex, double startx, double endx)
	Fit peak and background composite function.

double	fitFunctionMD (API::IFunction_sptr fitfunc, API::MatrixWorkspace_sptr dataws, size_t wsindex, std::vector< double > vec_xmin, std::vector< double > vec_xmax)
	Fit a function in multi-domain.

double	fitFunctionSD (API::IFunction_sptr fitfunc, API::MatrixWorkspace_sptr dataws, size_t wsindex, double xmin, double xmax, bool calmode)
	Fit a function.

double	fitPeakFunction (API::IPeakFunction_sptr peakfunc, API::MatrixWorkspace_sptr dataws, size_t wsindex, double startx, double endx)
	Fit a single peak function with pure peak workspace.

DataObjects::TableWorkspace_sptr	genOutputTableWS (const API::IPeakFunction_sptr &peakfunc, std::map< std::string, double > peakerrormap, const API::IBackgroundFunction_sptr &bkgdfunc, std::map< std::string, double > bkgderrormap)
	Generate table workspace.

API::MatrixWorkspace_sptr	genPurePeakWS ()
	Backup data.

void	init () override
	Declare properties.

void	makePurePeakWS (API::MatrixWorkspace_sptr purePeakWS)
	Make a pure peak WS in the fit window region.

std::string	parseFunctionTypeFull (const std::string &fullstring, bool &defaultparorder)
	Parse peak type from full peak type/parameter names string.

void	pop (const std::map< std::string, double > &funcparammap, API::IFunction_sptr func)
	Pop.

void	prescreenInputData ()
	Check the input properties and functions.

void	processNStoreFitResult (double rwp, bool storebkgd)
	Process and store fit result.

void	processProperties ()
	Process input propeties.

void	setupGuessedFWHM (std::vector< double > &vec_FWHM)
	Set up a vector of guessed FWHM.

void	setupOutput (const std::map< std::string, double > &m_fitErrorPeakFunc, const std::map< std::string, double > &m_fitErrorBkgdFunc)
	Set up the output workspaces.

Private Attributes
size_t	i_maxFitX
	Vector index of m_maxFitX.

size_t	i_maxPeakX
	Vector index of m_maxPeakX.

size_t	i_minFitX
	Vector index of m_minFitX.

size_t	i_minPeakX
	Vector index of m_minPeakX.

std::map< std::string, double >	m_bestBkgdFunc
	Best background function.

std::map< std::string, double >	m_bestPeakFunc
	Best fitted peak function.

double	m_bestRwp
	Best Rwp ...

API::IBackgroundFunction_sptr	m_bkgdFunc
	Background function.

std::vector< std::string >	m_bkgdParameterNames
	Background.

DataObjects::TableWorkspace_sptr	m_bkgdParameterTableWS

std::map< std::string, double >	m_bkupBkgdFunc
	Storage map for background function.

std::map< std::string, double >	m_bkupPeakFunc
	Storage map for peak function.

std::string	m_costFunction

API::MatrixWorkspace_sptr	m_dataWS
	Input data workspace.

double	m_finalGoodnessValue
	Final.

bool	m_fitBkgdFirst
	fitting strategy

bool	m_fitWithStepPeakWidth
	Flag about guessed FWHM (pixels)

int	m_fwhmFitStep
	Step width of tried FWHM.

bool	m_lightWeightOutput
	Fitting result.

double	m_maxFitX
	Maximum fit position.

int	m_maxGuessedPeakWidth
	Maximum guessed peak width (pixels)

double	m_maxPeakX
	Maximum peak position.

double	m_minFitX
	Minimum fit position.

int	m_minGuessedPeakWidth
	Minimum guessed peak width (pixels)

std::string	m_minimizer
	Minimizer.

double	m_minPeakX
	Minimum peak position.

bool	m_outputRawParams
	output option

API::IPeakFunction_sptr	m_peakFunc
	Peak function.

std::vector< std::string >	m_peakParameterNames
	Peak.

DataObjects::TableWorkspace_sptr	m_peakParameterTableWS

double	m_peakPositionTolerance
	Tolerance on peak positions as criteria.

bool	m_usePeakPositionTolerance
	Use peak position tolerance as a criterial for peak fit.

double	m_userGuessedFWHM
	User guessed FWHM.

double	m_userPeakCentre
	User guessed peak centre.

std::vector< double >	m_vecebkup

std::vector< double >	m_vecybkup
	Backups.

size_t	m_wsIndex

Additional Inherited Members
Public Types inherited from Mantid::API::Algorithm
using	WorkspaceVector = std::vector< std::shared_ptr< Workspace > >

Static Public Member Functions inherited from Mantid::API::Algorithm
static IAlgorithm_sptr	fromString (const std::string &input)
	De-serialize an object from a string.

static IAlgorithm_sptr	fromJson (const Json::Value &input)
	De-serialize an object from a Json.

static IAlgorithm_sptr	fromHistory (const AlgorithmHistory &history)
	Construct an object from a history entry.

Public Attributes inherited from Mantid::API::Algorithm
bool	calledByAlias = false
	Flag to indicate if the algorithm is called by its alias.

Protected Member Functions inherited from Mantid::API::Algorithm
virtual const std::string	workspaceMethodOnTypes () const
	Returns a semi-colon separated list of workspace types to attach this algorithm.

void	cacheWorkspaceProperties ()
	Go through the properties and cache the input/output workspace properties for later use.

void	cacheInputWorkspaceHistories ()
	Cache the histories of any input workspaces so they can be copied over after algorithm completion.

void	setExecutionState (const ExecutionState state)
	Sets the current execution state.

void	setResultState (const ResultState state)
	Sets the result execution state.

void	store ()
	Stores any output workspaces into the AnalysisDataService.

void	progress (double p, const std::string &msg="", double estimatedTime=0.0, int progressPrecision=0)
	Sends ProgressNotification.

void	interruption_point ()
	This is called during long-running operations, and check if the algorithm has requested that it be cancelled.

Poco::NotificationCenter &	notificationCenter () const
	Return a reference to the algorithm's notification dispatcher.

void	handleChildProgressNotification (const Poco::AutoPtr< ProgressNotification > &pNf)
	Observation slot for child algorithm progress notification messages, these are scaled and then signalled for this algorithm.

const Poco::AbstractObserver &	progressObserver () const
	Return a reference to the algorithm's object that is reporting progress.

bool	isWorkspaceProperty (const Kernel::Property *const prop) const
	checks the property is a workspace property

bool	trackingHistory ()
	get whether we are tracking the history for this algorithm,

virtual void	fillHistory ()
	Copy workspace history from input workspaces to output workspaces and record the history for ths algorithm.

void	fillHistory (const std::vector< Workspace_sptr > &outputWorkspaces)
	Copy workspace history from input workspaces to provided vector of output workspaces.

virtual void	setOtherProperties (IAlgorithm *alg, const std::string &propertyName, const std::string &propertyValue, int periodNum)
	Virtual method to set the non workspace properties for this algorithm.

template<typename T , const int AllowedIndexTypes = static_cast<int>(IndexType::WorkspaceIndex), typename... WSPropArgs, typename = typename std::enable_if<std::is_convertible<T , MatrixWorkspace >::value>::type>
void	declareWorkspaceInputProperties (const std::string &propertyName, const std::string &doc, WSPropArgs &&...wsPropArgs)
	Declare a property which defines the workspace and allowed index types, as well as a property for capturing the indices all at once.

Protected Member Functions inherited from Mantid::Kernel::IPropertyManager
template<typename T >
T	getValue (const std::string &name) const
	Templated method to get the value of a property.

template<>
MANTID_KERNEL_DLL PropertyManager_sptr	getValue (const std::string &name) const

template<>
MANTID_KERNEL_DLL PropertyManager_const_sptr	getValue (const std::string &name) const

Static Protected Member Functions inherited from Mantid::API::Algorithm
template<typename NumT >
static bool	isEmpty (const NumT toCheck)
	checks that the value was not set by users, uses the value in empty double/int.

Protected Attributes inherited from Mantid::API::Algorithm
std::atomic< bool >	m_cancel
	Set to true to stop execution.

std::atomic< bool >	m_parallelException
	Set if an exception is thrown, and not caught, within a parallel region.

std::vector< IWorkspaceProperty * >	m_inputWorkspaceProps
	All the WorkspaceProperties that are Input or InOut. Set in execute()

std::shared_ptr< AlgorithmHistory >	m_history
	Pointer to the history for the algorithm being executed.

Kernel::Logger	m_log
	Logger for this algorithm.

Kernel::Logger &	g_log

std::shared_ptr< AlgorithmHistory >	m_parentHistory
	Pointer to the parent history object (if set)

std::vector< WorkspaceVector >	m_unrolledInputWorkspaces
	One vector of workspaces for each input workspace property.

size_t	m_groupSize
	Size of the group(s) being processed.

bool	m_usingBaseProcessGroups = false
	distinguish between base processGroups() and overriden/algorithm specific versions

Static Protected Attributes inherited from Mantid::API::Algorithm
static size_t	g_execCount = 0
	Counter to keep track of algorithm execution order.

Detailed Description

FitPeak : Fit a single peak.

Definition at line 218 of file FitPeak.h.

Constructor & Destructor Documentation

◆ FitPeak()

Mantid::Algorithms::FitPeak::FitPeak ( )

Constructor.

Definition at line 991 of file FitPeak.cpp.

Member Function Documentation

◆ addFunctionParameterNames()

std::vector< std::string > Mantid::Algorithms::FitPeak::addFunctionParameterNames ( const std::vector< std::string > & funcnames )

private

Add function's parameter names after peak function name.

Definition at line 1142 of file FitPeak.cpp.

Referenced by init().

◆ category()

const std::string Mantid::Algorithms::FitPeak::category ( ) const

inlineoverridevirtual

Algorithm's category for identification.

Implements Mantid::API::IAlgorithm.

Definition at line 229 of file FitPeak.h.

◆ checkFittedPeak()

double Mantid::Algorithms::FitPeak::checkFittedPeak	(	API::IPeakFunction_sptr	peakfunc,
		double	costfuncvalue,
		std::string &	errorreason
	)

private

Check the fitted peak value to see whether it is valud.

◆ createFunctions()

void Mantid::Algorithms::FitPeak::createFunctions ( )

private

Create functions.

Create functions from input properties.

Definition at line 1277 of file FitPeak.cpp.

References Mantid::Kernel::Logger::error(), Mantid::API::Algorithm::g_log, Mantid::API::Algorithm::getProperty(), Mantid::API::Algorithm::getPropertyValue(), m_bkgdFunc, m_bkgdParameterNames, m_peakFunc, m_peakParameterNames, and parseFunctionTypeFull().

Referenced by exec().

◆ estimatePeakHeight()

double Mantid::Algorithms::FitPeak::estimatePeakHeight	(	API::IPeakFunction_sptr	peakfunc,
		API::MatrixWorkspace_sptr	dataws,
		size_t	wsindex,
		size_t	ixmin,
		size_t	ixmax
	)

private

Estimate the peak height from a set of data containing pure peaks.

◆ exec()

void Mantid::Algorithms::FitPeak::exec ( )

overrideprivatevirtual

Declare properties.

Implements Mantid::API::Algorithm.

Definition at line 1101 of file FitPeak.cpp.

◆ fitBackground()

API::IBackgroundFunction_sptr Mantid::Algorithms::FitPeak::fitBackground ( API::IBackgroundFunction_sptr bkgdfunc )

private

Fit background with multiple domain.

◆ fitCompositeFunction()

double Mantid::Algorithms::FitPeak::fitCompositeFunction	(	API::IPeakFunction_sptr	peakfunc,
		API::IBackgroundFunction_sptr	bkgdfunc,
		API::MatrixWorkspace_sptr	dataws,
		size_t	wsindex,
		double	startx,
		double	endx
	)

private

Fit peak and background composite function.

◆ fitFunctionMD()

double Mantid::Algorithms::FitPeak::fitFunctionMD	(	API::IFunction_sptr	fitfunc,
		API::MatrixWorkspace_sptr	dataws,
		size_t	wsindex,
		std::vector< double >	vec_xmin,
		std::vector< double >	vec_xmax
	)

private

Fit a function in multi-domain.

◆ fitFunctionSD()

double Mantid::Algorithms::FitPeak::fitFunctionSD	(	API::IFunction_sptr	fitfunc,
		API::MatrixWorkspace_sptr	dataws,
		size_t	wsindex,
		double	xmin,
		double	xmax,
		bool	calmode
	)

private

Fit a function.

◆ fitPeakFunction()

double Mantid::Algorithms::FitPeak::fitPeakFunction	(	API::IPeakFunction_sptr	peakfunc,
		API::MatrixWorkspace_sptr	dataws,
		size_t	wsindex,
		double	startx,
		double	endx
	)

private

Fit a single peak function with pure peak workspace.

◆ genOutputTableWS()

TableWorkspace_sptr Mantid::Algorithms::FitPeak::genOutputTableWS	(	const API::IPeakFunction_sptr &	peakfunc,
		std::map< std::string, double >	peakerrormap,
		const API::IBackgroundFunction_sptr &	bkgdfunc,
		std::map< std::string, double >	bkgderrormap
	)

private

Generate table workspace.

Definition at line 1490 of file FitPeak.cpp.

References error, Mantid::API::Algorithm::getProperty(), m_finalGoodnessValue, and m_outputRawParams.

Referenced by setupOutput().

◆ genPurePeakWS()

API::MatrixWorkspace_sptr Mantid::Algorithms::FitPeak::genPurePeakWS ( )

private

Backup data.

◆ init()

void Mantid::Algorithms::FitPeak::init ( )

overrideprivatevirtual

Declare properties.

Implements Mantid::API::Algorithm.

Definition at line 1004 of file FitPeak.cpp.

References addFunctionParameterNames(), Mantid::API::Algorithm::declareProperty(), Mantid::EMPTY_DBL(), Mantid::EMPTY_INT(), Mantid::Kernel::Direction::Input, and Mantid::Kernel::Direction::Output.

◆ makePurePeakWS()

void Mantid::Algorithms::FitPeak::makePurePeakWS ( API::MatrixWorkspace_sptr purePeakWS )

private

Make a pure peak WS in the fit window region.

◆ name()

const std::string Mantid::Algorithms::FitPeak::name ( ) const

inlineoverridevirtual

Algorithm's name.

Implements Mantid::API::Algorithm.

Definition at line 223 of file FitPeak.h.

◆ parseFunctionTypeFull()

std::string Mantid::Algorithms::FitPeak::parseFunctionTypeFull	(	const std::string &	fullstring,
		bool &	defaultparorder
	)

private

Parse peak type from full peak type/parameter names string.

Definition at line 1356 of file FitPeak.cpp.

References n.

Referenced by createFunctions().

◆ pop()

void Mantid::Algorithms::FitPeak::pop	(	const std::map< std::string, double > &	funcparammap,
		API::IFunction_sptr	func
	)

private

Pop.

◆ prescreenInputData()

void Mantid::Algorithms::FitPeak::prescreenInputData ( )

private

Check the input properties and functions.

Check input data and get some information parameters.

Definition at line 1375 of file FitPeak.cpp.

References m_bkgdFunc, m_maxFitX, m_minFitX, m_peakFunc, m_userGuessedFWHM, and m_userPeakCentre.

Referenced by exec().

◆ processNStoreFitResult()

void Mantid::Algorithms::FitPeak::processNStoreFitResult	(	double	rwp,
		bool	storebkgd
	)

private

Process and store fit result.

◆ processProperties()

void Mantid::Algorithms::FitPeak::processProperties ( )

private

Process input propeties.

Process input properties Including: dataWS, wsIdex, fitWindow, peak range.

Definition at line 1172 of file FitPeak.cpp.

References Mantid::Kernel::Logger::error(), Mantid::API::Algorithm::g_log, Mantid::API::Algorithm::getProperty(), Mantid::API::Algorithm::getPropertyValue(), Mantid::API::Algorithm::isEmpty(), m_costFunction, m_dataWS, m_fitBkgdFirst, m_fitWithStepPeakWidth, m_fwhmFitStep, m_maxFitX, m_maxGuessedPeakWidth, m_maxPeakX, m_minFitX, m_minGuessedPeakWidth, m_minimizer, m_minPeakX, m_outputRawParams, m_peakPositionTolerance, m_usePeakPositionTolerance, m_wsIndex, and Mantid::Kernel::Logger::warning().

Referenced by exec().

◆ setupGuessedFWHM()

void Mantid::Algorithms::FitPeak::setupGuessedFWHM ( std::vector< double > & vec_FWHM )

private

Set up a vector of guessed FWHM.

◆ setupOutput()

void Mantid::Algorithms::FitPeak::setupOutput	(	const std::map< std::string, double > &	m_fitErrorPeakFunc,
		const std::map< std::string, double > &	m_fitErrorBkgdFunc
	)

private

Set up the output workspaces.

Set up the output workspaces including (1) data workspace (2) function parameter workspace.

Definition at line 1394 of file FitPeak.cpp.

References genOutputTableWS(), Mantid::Algorithms::getIndex(), i_maxFitX, m_bkgdFunc, m_bkgdParameterNames, m_dataWS, m_finalGoodnessValue, m_maxFitX, m_minFitX, m_peakFunc, m_peakParameterNames, m_wsIndex, Mantid::Kernel::IPropertyManager::setProperty(), Mantid::API::FunctionDomain1D::toVector(), and Mantid::API::FunctionValues::toVector().

Referenced by exec().

◆ summary()

const std::string Mantid::Algorithms::FitPeak::summary ( ) const

inlineoverridevirtual

Summary of algorithms purpose.

Implements Mantid::API::Algorithm.

Definition at line 225 of file FitPeak.h.

◆ version()

int Mantid::Algorithms::FitPeak::version ( ) const

inlineoverridevirtual

Algorithm's version.

Implements Mantid::API::Algorithm.

Definition at line 227 of file FitPeak.h.

Member Data Documentation

◆ i_maxFitX

size_t Mantid::Algorithms::FitPeak::i_maxFitX

private

Vector index of m_maxFitX.

Definition at line 321 of file FitPeak.h.

Referenced by setupOutput().

◆ i_maxPeakX

size_t Mantid::Algorithms::FitPeak::i_maxPeakX

private

Vector index of m_maxPeakX.

Definition at line 325 of file FitPeak.h.

◆ i_minFitX

size_t Mantid::Algorithms::FitPeak::i_minFitX

private

Vector index of m_minFitX.

Definition at line 319 of file FitPeak.h.

◆ i_minPeakX

size_t Mantid::Algorithms::FitPeak::i_minPeakX

private

Vector index of m_minPeakX.

Definition at line 323 of file FitPeak.h.

◆ m_bestBkgdFunc

std::map<std::string, double> Mantid::Algorithms::FitPeak::m_bestBkgdFunc

private

Best background function.

Definition at line 370 of file FitPeak.h.

◆ m_bestPeakFunc

std::map<std::string, double> Mantid::Algorithms::FitPeak::m_bestPeakFunc

private

Best fitted peak function.

Definition at line 368 of file FitPeak.h.

◆ m_bestRwp

double Mantid::Algorithms::FitPeak::m_bestRwp

private

Best Rwp ...

Definition at line 372 of file FitPeak.h.

◆ m_bkgdFunc

API::IBackgroundFunction_sptr Mantid::Algorithms::FitPeak::m_bkgdFunc

private

Background function.

Definition at line 308 of file FitPeak.h.

Referenced by createFunctions(), exec(), prescreenInputData(), and setupOutput().

◆ m_bkgdParameterNames

std::vector<std::string> Mantid::Algorithms::FitPeak::m_bkgdParameterNames

private

Background.

Definition at line 358 of file FitPeak.h.

Referenced by createFunctions(), and setupOutput().

◆ m_bkgdParameterTableWS

DataObjects::TableWorkspace_sptr Mantid::Algorithms::FitPeak::m_bkgdParameterTableWS

private

Definition at line 353 of file FitPeak.h.

◆ m_bkupBkgdFunc

std::map<std::string, double> Mantid::Algorithms::FitPeak::m_bkupBkgdFunc

private

Storage map for background function.

Definition at line 364 of file FitPeak.h.

◆ m_bkupPeakFunc

std::map<std::string, double> Mantid::Algorithms::FitPeak::m_bkupPeakFunc

private

Storage map for peak function.

Definition at line 366 of file FitPeak.h.

◆ m_costFunction

std::string Mantid::Algorithms::FitPeak::m_costFunction

private

Definition at line 381 of file FitPeak.h.

Referenced by exec(), and processProperties().

◆ m_dataWS

API::MatrixWorkspace_sptr Mantid::Algorithms::FitPeak::m_dataWS

private

Input data workspace.

Definition at line 302 of file FitPeak.h.

Referenced by exec(), processProperties(), and setupOutput().

◆ m_finalGoodnessValue

double Mantid::Algorithms::FitPeak::m_finalGoodnessValue

private

Final.

Definition at line 375 of file FitPeak.h.

Referenced by exec(), genOutputTableWS(), and setupOutput().

◆ m_fitBkgdFirst

bool Mantid::Algorithms::FitPeak::m_fitBkgdFirst

private

fitting strategy

Definition at line 328 of file FitPeak.h.

Referenced by exec(), and processProperties().

◆ m_fitWithStepPeakWidth

bool Mantid::Algorithms::FitPeak::m_fitWithStepPeakWidth

private

Flag about guessed FWHM (pixels)

Definition at line 345 of file FitPeak.h.

Referenced by exec(), and processProperties().

◆ m_fwhmFitStep

int Mantid::Algorithms::FitPeak::m_fwhmFitStep

private

Step width of tried FWHM.

Definition at line 343 of file FitPeak.h.

Referenced by exec(), and processProperties().

◆ m_lightWeightOutput

bool Mantid::Algorithms::FitPeak::m_lightWeightOutput

private

Fitting result.

Option on output

Definition at line 388 of file FitPeak.h.

◆ m_maxFitX

double Mantid::Algorithms::FitPeak::m_maxFitX

private

Maximum fit position.

Definition at line 312 of file FitPeak.h.

Referenced by exec(), prescreenInputData(), processProperties(), and setupOutput().

◆ m_maxGuessedPeakWidth

int Mantid::Algorithms::FitPeak::m_maxGuessedPeakWidth

private

Maximum guessed peak width (pixels)

Definition at line 341 of file FitPeak.h.

Referenced by exec(), and processProperties().

◆ m_maxPeakX

double Mantid::Algorithms::FitPeak::m_maxPeakX

private

Maximum peak position.

Definition at line 316 of file FitPeak.h.

Referenced by exec(), and processProperties().

◆ m_minFitX

double Mantid::Algorithms::FitPeak::m_minFitX

private

Minimum fit position.

Definition at line 310 of file FitPeak.h.

Referenced by exec(), prescreenInputData(), processProperties(), and setupOutput().

◆ m_minGuessedPeakWidth

int Mantid::Algorithms::FitPeak::m_minGuessedPeakWidth

private

Minimum guessed peak width (pixels)

Definition at line 339 of file FitPeak.h.

Referenced by exec(), and processProperties().

◆ m_minimizer

std::string Mantid::Algorithms::FitPeak::m_minimizer

private

Minimizer.

Definition at line 361 of file FitPeak.h.

Referenced by exec(), and processProperties().

◆ m_minPeakX

double Mantid::Algorithms::FitPeak::m_minPeakX

private

Minimum peak position.

Definition at line 314 of file FitPeak.h.

Referenced by exec(), and processProperties().

◆ m_outputRawParams

bool Mantid::Algorithms::FitPeak::m_outputRawParams

private

output option

Definition at line 331 of file FitPeak.h.

Referenced by genOutputTableWS(), and processProperties().

◆ m_peakFunc

API::IPeakFunction_sptr Mantid::Algorithms::FitPeak::m_peakFunc

private

Peak function.

Definition at line 306 of file FitPeak.h.

Referenced by createFunctions(), exec(), prescreenInputData(), and setupOutput().

◆ m_peakParameterNames

std::vector<std::string> Mantid::Algorithms::FitPeak::m_peakParameterNames

private

Peak.

Definition at line 356 of file FitPeak.h.

Referenced by createFunctions(), and setupOutput().

◆ m_peakParameterTableWS

DataObjects::TableWorkspace_sptr Mantid::Algorithms::FitPeak::m_peakParameterTableWS

private

Definition at line 352 of file FitPeak.h.

◆ m_peakPositionTolerance

double Mantid::Algorithms::FitPeak::m_peakPositionTolerance

private

Tolerance on peak positions as criteria.

Definition at line 350 of file FitPeak.h.

Referenced by exec(), and processProperties().

◆ m_usePeakPositionTolerance

bool Mantid::Algorithms::FitPeak::m_usePeakPositionTolerance

private

Use peak position tolerance as a criterial for peak fit.

Definition at line 348 of file FitPeak.h.

Referenced by exec(), and processProperties().

◆ m_userGuessedFWHM

double Mantid::Algorithms::FitPeak::m_userGuessedFWHM

private

User guessed FWHM.

Definition at line 334 of file FitPeak.h.

Referenced by prescreenInputData().

◆ m_userPeakCentre

double Mantid::Algorithms::FitPeak::m_userPeakCentre

private

User guessed peak centre.

Definition at line 336 of file FitPeak.h.

Referenced by prescreenInputData().

◆ m_vecebkup

std::vector<double> Mantid::Algorithms::FitPeak::m_vecebkup

private

Definition at line 379 of file FitPeak.h.

◆ m_vecybkup

std::vector<double> Mantid::Algorithms::FitPeak::m_vecybkup

private

Backups.

Definition at line 378 of file FitPeak.h.

◆ m_wsIndex

size_t Mantid::Algorithms::FitPeak::m_wsIndex

private

Definition at line 303 of file FitPeak.h.

Referenced by exec(), processProperties(), and setupOutput().

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

Framework/Algorithms/inc/MantidAlgorithms/FitPeak.h
Framework/Algorithms/src/FitPeak.cpp

Public Member Functions

Private Member Functions

Private Attributes

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ FitPeak()

Member Function Documentation

◆ addFunctionParameterNames()

◆ category()

◆ checkFittedPeak()

◆ createFunctions()

◆ estimatePeakHeight()

◆ exec()

◆ fitBackground()

◆ fitCompositeFunction()

◆ fitFunctionMD()

◆ fitFunctionSD()

◆ fitPeakFunction()

◆ genOutputTableWS()

◆ genPurePeakWS()

◆ init()

◆ makePurePeakWS()

◆ name()

◆ parseFunctionTypeFull()

◆ pop()

◆ prescreenInputData()

◆ processNStoreFitResult()

◆ processProperties()

◆ setupGuessedFWHM()

◆ setupOutput()

◆ summary()

◆ version()

Member Data Documentation

◆ i_maxFitX

◆ i_maxPeakX

◆ i_minFitX

◆ i_minPeakX

◆ m_bestBkgdFunc

◆ m_bestPeakFunc

◆ m_bestRwp

◆ m_bkgdFunc

◆ m_bkgdParameterNames

◆ m_bkgdParameterTableWS

◆ m_bkupBkgdFunc

◆ m_bkupPeakFunc

◆ m_costFunction

◆ m_dataWS

◆ m_finalGoodnessValue

◆ m_fitBkgdFirst

◆ m_fitWithStepPeakWidth

◆ m_fwhmFitStep

◆ m_lightWeightOutput

◆ m_maxFitX

◆ m_maxGuessedPeakWidth

◆ m_maxPeakX

◆ m_minFitX

◆ m_minGuessedPeakWidth

◆ m_minimizer

◆ m_minPeakX

◆ m_outputRawParams

◆ m_peakFunc

◆ m_peakParameterNames

◆ m_peakParameterTableWS

◆ m_peakPositionTolerance

◆ m_usePeakPositionTolerance

◆ m_userGuessedFWHM

◆ m_userPeakCentre

◆ m_vecebkup

◆ m_vecybkup

◆ m_wsIndex