FitOneSinglePeak: a class to perform peak fitting on a single peak. More...

#include <FitPeak.h>

Inheritance diagram for Mantid::Algorithms::FitOneSinglePeak:

Public Member Functions
	FitOneSinglePeak ()
	Constructor. More...

API::MatrixWorkspace_sptr	genFitWindowWS ()
	Generate a partial workspace at fit window. More...

std::map< std::string, double >	getBackgroundError ()
	Get fitting error for background function. More...

std::string	getDebugMessage ()
	Get debug message. More...

double	getFitCostFunctionValue ()
	Get cost function value from fitting. More...

std::map< std::string, double >	getPeakError ()
	Get fitting error for peak function. More...

void	highBkgdFit ()
	Fit peak first considering high background. More...

void	setFitPeakCriteria (bool usepeakpostol, double peakpostol)
	Set fitted peak parameters' criterial including (a) peak position tolerance to the given one, which is more restricted than peak range. More...

void	setFittingMethod (std::string minimizer, const std::string &costfunction)
	Set fitting method. More...

void	setFitWindow (double leftwindow, double rightwindow)
	Set fit range. More...

void	setFunctions (const API::IPeakFunction_sptr &peakfunc, const API::IBackgroundFunction_sptr &bkgdfunc)
	Set functions. More...

void	setPeakRange (double xpeakleft, double xpeakright)
	Set peak range. More...

void	setupGuessedFWHM (double usrwidth, int minfwhm, int maxfwhm, int stepsize, bool fitwithsteppedfwhm)
	Set peak width to guess. More...

void	setWorskpace (const API::MatrixWorkspace_sptr &dataws, size_t wsindex)
	Set workspaces. More...

bool	simpleFit ()
	Fit peak and background together. More...

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

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

	Algorithm (const Algorithm &)=delete

Algorithm &	operator= (const Algorithm &)=delete

	~Algorithm () override
	Virtual destructor. More...

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

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

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. More...

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

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

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

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

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

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

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

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

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

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

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. More...

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

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

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

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

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

void	cancel () override
	Raises the cancel flag. More...

bool	getCancel () const
	Returns the cancellation state. More...

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

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

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

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

int	getLoggingOffset () const override
	returns the logging priority offset More...

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

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

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

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

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

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

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. More...

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

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. More...

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) More...

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

virtual bool	processGroups ()
	Process WorkspaceGroup inputs. More...

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

const Parallel::Communicator &	communicator () const
	Returns a const reference to the (MPI) communicator of the algorithm. More...

void	setCommunicator (const Parallel::Communicator &communicator)
	Sets the (MPI) communicator of the algorithm. More...

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

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

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

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. More...

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. More...

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. More...

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

void	clear () override
	Clears all properties under management. More...

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

void	filterByTime (const Types::Core::DateAndTime &, const Types::Core::DateAndTime &) override

void	splitByTime (std::vector< Kernel::SplittingInterval > &, std::vector< Kernel::PropertyManager * >) const override

void	filterByProperty (const Kernel::TimeSeriesProperty< bool > &, const std::vector< std::string > &) override

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

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

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

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. More...

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. More...

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. More...

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). More...

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). More...

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. More...

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

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

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

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. More...

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

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

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

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

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)

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)

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. More...

virtual void	addObserver (const Poco::AbstractObserver &observer) const =0
	Add an observer for a notification. More...

virtual const std::string	alias () const =0
	function to return any aliases of the algorithm. More...

virtual const std::string	aliasDeprecated () const =0
	Expiration date (in ISO8601 format) for the algorithm aliases. Empty if no expiration date. More...

virtual void	cancel ()=0
	Raises the cancel flag. More...

virtual const std::vector< std::string >	categories () const =0
	Function to return all of the categories that contain this algorithm. More...

virtual const std::string	category () const =0
	function to return a category of the algorithm. More...

virtual const std::string	categorySeparator () const =0
	Function to return the separator token for the category string. More...

virtual void	enableHistoryRecordingForChild (const bool on)=0
	If true history will be recorded for a child. More...

virtual bool	execute ()=0
	System execution. More...

virtual void	executeAsChildAlg ()=0
	Execute as a Child Algorithm, with try/catch. More...

virtual Poco::ActiveResult< bool >	executeAsync ()=0
	Asynchronous execution of the algorithm. More...

virtual ExecutionState	executionState () const =0
	Gets the current execution state. More...

virtual AlgorithmID	getAlgorithmID () const =0
	Algorithm ID. More...

virtual bool	getAlgStartupLogging () const =0
	get the state of Logging of start and end messages More...

virtual bool	getAlwaysStoreInADS () const =0
	To query whether the output is stored in the analysis data service. More...

virtual int	getLoggingOffset () const =0
	returns the logging priority offset More...

virtual const std::string	helpURL () const =0
	function to return an optional URL for documentation. More...

virtual void	initialize ()=0
	Initialization method invoked by the framework. More...

virtual bool	isChild () const =0
	To query whether algorithm is a child. Default to false. More...

virtual bool	isExecuted () const =0
	Check whether the algorithm has been executed sucessfully. More...

virtual bool	isInitialized () const =0
	Check whether the algorithm is initialized properly. More...

virtual bool	isLogging () const =0
	returns the status of logging, True = enabled More...

virtual bool	isReadyForGarbageCollection () const =0
	True if the algorithm is ready for garbage collection. More...

virtual bool	isRunning () const =0
	True if the algorithm is running. More...

virtual const std::string	name () const =0
	function to return a name of the algorithm, must be overridden in all algorithms More...

virtual void	removeObserver (const Poco::AbstractObserver &observer) const =0
	Remove an observer. More...

virtual ResultState	resultState () const =0
	Gets the currnet result State. More...

virtual const std::vector< std::string >	seeAlso () const =0
	Function to return all of the seeAlso algorithms related to this algorithm. More...

virtual void	setAlgStartupLogging (const bool enabled)=0
	disable Logging of start and end messages More...

virtual void	setAlwaysStoreInADS (const bool doStore)=0
	Set whether we always store the output in the analysis data service. More...

virtual void	setChild (const bool isChild)=0
	To set whether algorithm is a child. More...

virtual void	setChildEndProgress (const double endProgress) const =0
	setting the child end progress More...

virtual void	setChildStartProgress (const double startProgress) const =0
	setting the child start progress More...

virtual void	setLogging (const bool value)=0
	Logging can be disabled by passing a value of false. More...

virtual void	setLoggingOffset (const int value)=0
	gets the logging priority offset More...

virtual void	setRethrows (const bool rethrow)=0
	To query whether an algorithm should rethrow exceptions when executing. More...

virtual const std::string	summary () const =0
	function returns a summary message that will be displayed in the default GUI, and in the help. More...

virtual ::Json::Value	toJson () const =0
	Serialize an algorithm as Json. More...

virtual std::string	toString () const =0
	Serialize an algorithm. More...

virtual std::map< std::string, std::string >	validateInputs ()=0
	Method checking errors on ALL the inputs, before execution. More...

virtual int	version () const =0
	function to return a version of the algorithm, must be overridden in all algorithms More...

Algorithms As Methods
Public Member Functions inherited from Mantid::Kernel::IPropertyManager
virtual ::Json::Value	asJson (bool withDefaultValues=false) const =0
	Return the property manager serialized as a json object. More...

virtual std::string	asString (bool withDefaultValues=false) const =0
	Return the property manager serialized as a string. More...

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

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). More...

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. More...

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). More...

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. More...

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. More...

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. More...

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

virtual bool	existsProperty (const std::string &name) const =0
	Checks whether the named property is already in the list of managed property. More...

virtual void	filterByProperty (const TimeSeriesProperty< bool > &, const std::vector< std::string > &)=0

virtual void	filterByTime (const Types::Core::DateAndTime &, const Types::Core::DateAndTime &)=0

virtual std::vector< std::string >	getDeclaredPropertyNames () const noexcept=0
	Get the list of managed property names. More...

virtual Property *	getPointerToProperty (const std::string &name) const =0
	Get a pointer to property by name. More...

virtual const std::vector< Property * > &	getProperties () const =0
	Get the list of managed properties. More...

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

virtual TypedValue	getProperty (const std::string &name) const =0
	Get the value of a property. More...

virtual std::string	getPropertyValue (const std::string &name) const =0
	Get the value of a property as a string. More...

virtual size_t	propertyCount () const =0
	Returns the number of properties under management. More...

virtual void	removeProperty (const std::string &name, const bool delproperty=true)=0
	Removes the property from management. More...

virtual void	resetProperties ()=0

virtual void	setProperties (const ::Json::Value &jsonValue, const std::unordered_set< std::string > &ignoreProperties=std::unordered_set< std::string >(), bool createMissing=false)=0
	Sets all the properties from a json object. More...

virtual void	setProperties (const std::string &propertiesJson, const std::unordered_set< std::string > &ignoreProperties=std::unordered_set< std::string >(), bool createMissing=false)=0
	Sets all properties from a string. More...

virtual void	setPropertiesWithString (const std::string &propertiesString, const std::unordered_set< std::string > &ignoreProperties=std::unordered_set< std::string >())=0
	Sets all the declared properties from a string. More...

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

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

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

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. More...

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

virtual void	setPropertyOrdinal (const int &index, const std::string &value)=0
	Set the value of a property by an index. More...

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

virtual void	setPropertyValue (const std::string &name, const std::string &value)=0
	Sets property value from a string. More...

virtual void	setPropertyValueFromJson (const std::string &name, const Json::Value &value)=0
	Sets property value from a Json::Value. More...

virtual void	splitByTime (std::vector< SplittingInterval > &, std::vector< PropertyManager * >) const =0

virtual std::unique_ptr< Property >	takeProperty (const size_t index)=0
	Removes the property from management and returns a pointer to it. More...

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

virtual bool	validateProperties () const =0
	Validates all the properties in the collection. More...

virtual	~IPropertyManager ()=default

Private Member Functions
std::map< std::string, double >	backup (const API::IFunction_const_sptr &func)
	Back up fit result. More...

double	calChiSquareSD (const API::IFunction_sptr &fitfunc, const API::MatrixWorkspace_sptr &dataws, size_t wsindex, double xmin, double xmax)
	Calculate chi-square of a single domain function. More...

double	checkFittedPeak (const API::IPeakFunction_sptr &peakfunc, double costfuncvalue, std::string &errorreason)
	Check a peak function whether it is valid comparing to user specified criteria. More...

double	estimatePeakHeight (const API::IPeakFunction_const_sptr &peakfunc, const 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. More...

void	exec () override
	Exec. More...

API::IBackgroundFunction_sptr	fitBackground (API::IBackgroundFunction_sptr bkgdfunc)
	Fit background of a given peak in a given range. More...

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

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

double	fitFunctionSD (API::IFunction_sptr fitfunc, const API::MatrixWorkspace_sptr &dataws, size_t wsindex, double xmin, double xmax)
	Fit function in single domain. More...

double	fitPeakFunction (const API::IPeakFunction_sptr &peakfunc, const API::MatrixWorkspace_sptr &dataws, size_t wsindex, double startx, double endx)
	Fit peak function (flexible) More...

bool	hasSetupToFitPeak (std::string &errmsg)
	Check whether it is ready to fit. More...

void	init () override
	Init. More...

const std::string	name () const override
	Name. More...

void	pop (const std::map< std::string, double > &funcparammap, const API::IFunction_sptr &func)
	Restore the parameters value to a function from a string/double map. More...

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

void	removeBackground (const API::MatrixWorkspace_sptr &purePeakWS)
	remove background More...

const std::vector< std::string >	seeAlso () const override
	Function to return all of the seeAlso algorithms related to this algorithm. More...

std::map< std::string, double >	storeFunctionError (const API::IFunction_const_sptr &func)
	Store function fitting error. More...

int	version () const override
	Version. More...

Private Attributes
size_t	i_maxFitX
	index of m_maxFitX More...

size_t	i_maxPeakX
	index of m_maxPeakX More...

size_t	i_minFitX
	index of m_minFitX More...

size_t	i_minPeakX
	index of m_minPeakX More...

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

std::map< std::string, double >	m_bestPeakFunc
	Best peak parameters. More...

double	m_bestRwp

API::IBackgroundFunction_sptr	m_bkgdFunc
	Background function. More...

std::map< std::string, double >	m_bkupBkgdFunc
	Backed up background function parameters. More...

std::map< std::string, double >	m_bkupPeakFunc
	Backed up peak function parameters. More...

std::string	m_costFunction
	Cost function. More...

API::MatrixWorkspace_sptr	m_dataWS
	Input data workspace. More...

double	m_finalGoodnessValue
	Final goodness value (Rwp/Chi-square) More...

std::map< std::string, double >	m_fitErrorBkgdFunc
	Fit error of background function. More...

std::map< std::string, double >	m_fitErrorPeakFunc
	Fit error of peak function. More...

bool	m_fitMethodSet
	Flag to show whether fitting parameters are set. More...

double	m_maxFitX
	Upper boundary of fitting range. More...

double	m_maxPeakX
	peak right boundary (client-defined) More...

double	m_minFitX
	Lower boundary of fitting range. More...

std::string	m_minimizer
	Minimzer. More...

double	m_minPeakX
	peak left boundary (client-defined) More...

size_t	m_numFitCalls

API::IPeakFunction_sptr	m_peakFunc
	Peak function. More...

double	m_peakPositionTolerance
	Peak position tolerance. More...

bool	m_peakRangeSet
	Flag whether the peak range is set. More...

bool	m_peakWidthSet
	Flag whether the peak width is set. More...

bool	m_peakWindowSet
	Peak widnow is set up. More...

std::stringstream	m_sstream
	String stream. More...

bool	m_usePeakPositionTolerance
	Flag to apply peak position tolerance. More...

double	m_userPeakCentre
	Peak centre provided by user. More...

std::vector< double >	m_vecFWHM

size_t	m_wsIndex
	Input worskpace index. More...

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. More...

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

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

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

Protected Member Functions inherited from Mantid::API::Algorithm
void	exec (Parallel::ExecutionMode executionMode)
	Runs the algorithm with the specified execution mode. More...

virtual void	execDistributed ()
	Runs the algorithm in `distributed` execution mode. More...

virtual void	execMasterOnly ()
	Runs the algorithm in `master-only` execution mode. More...

virtual Parallel::ExecutionMode	getParallelExecutionMode (const std::map< std::string, Parallel::StorageMode > &storageModes) const
	Get correct execution mode based on input storage modes for an MPI run. More...

virtual const std::string	workspaceMethodOnTypes () const
	Returns a semi-colon separated list of workspace types to attach this algorithm. More...

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

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

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

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

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

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

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

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

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

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

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

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

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

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. More...

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)

Protected Member Functions inherited from Mantid::Kernel::IPropertyManager
virtual void	afterPropertySet (const std::string &)
	Override this method to perform a custom action right after a property was set. More...

virtual void	clear ()=0
	Clears all properties under management. More...

virtual Property *	getPointerToPropertyOrdinal (const int &index) const =0
	Get a property by an index. More...

template<typename T >
T	getValue (const std::string &name) const
	Templated method to get the value of a property. More...

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. More...

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

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

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

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

Kernel::Logger	m_log
	Logger for this algorithm. More...

Kernel::Logger &	g_log

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

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

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

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

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

Detailed Description

FitOneSinglePeak: a class to perform peak fitting on a single peak.

Definition at line 30 of file FitPeak.h.

Constructor & Destructor Documentation

◆ FitOneSinglePeak()

Mantid::Algorithms::FitOneSinglePeak::FitOneSinglePeak ( )

Constructor.

Constructor for FitOneSinglePeak.

Definition at line 53 of file FitPeak.cpp.

Member Function Documentation

◆ backup()

std::map< std::string, double > Mantid::Algorithms::FitOneSinglePeak::backup ( const API::IFunction_const_sptr & func )

private

Back up fit result.

Push/store a fit result (function) to storage.

Parameters

func	:: function to get parameter values stored

Returns: :: map to store function parameter's names and value

Definition at line 554 of file FitPeak.cpp.

Referenced by fitBackground(), fitCompositeFunction(), highBkgdFit(), processNStoreFitResult(), and simpleFit().

◆ calChiSquareSD()

double Mantid::Algorithms::FitOneSinglePeak::calChiSquareSD	(	const API::IFunction_sptr &	fitfunc,
		const API::MatrixWorkspace_sptr &	dataws,
		size_t	wsindex,
		double	xmin,
		double	xmax
	)

private

Calculate chi-square of a single domain function.

Calcualte chi-square for single domain data.

FitOneSinglePeak::calChiSquareSD

Parameters

fitfunc
dataws
wsindex
xmin
xmax

Returns

Definition at line 611 of file FitPeak.cpp.

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

Referenced by fitCompositeFunction().

◆ checkFittedPeak()

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

private

Check a peak function whether it is valid comparing to user specified criteria.

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

Returns: :: Rwp/chi2

Definition at line 848 of file FitPeak.cpp.

References m_maxFitX, m_maxPeakX, m_minFitX, m_minPeakX, and MAGICNUMBER.

Referenced by fitCompositeFunction().

◆ estimatePeakHeight()

double Mantid::Algorithms::FitOneSinglePeak::estimatePeakHeight	(	const API::IPeakFunction_const_sptr &	peakfunc,
		const 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.

Definition at line 377 of file FitPeak.cpp.

References m_sstream.

Referenced by highBkgdFit().

◆ exec()

void Mantid::Algorithms::FitOneSinglePeak::exec ( )

overrideprivatevirtual

Exec.

Implements Mantid::API::Algorithm.

Definition at line 988 of file FitPeak.cpp.

◆ fitBackground()

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

private

Fit background of a given peak in a given range.

Parameters

bkgdfunc :: background function to fit

Returns: :: background function fitted

Definition at line 884 of file FitPeak.cpp.

References backup(), fitFunctionMD(), m_bestBkgdFunc, m_bkupBkgdFunc, m_dataWS, m_fitErrorBkgdFunc, m_maxFitX, m_maxPeakX, m_minFitX, m_minPeakX, m_wsIndex, pop(), and storeFunctionError().

Referenced by highBkgdFit().

◆ fitCompositeFunction()

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

private

Fit peak and background composite function.

Fit peak function and background function as composite function.

Parameters

peakfunc	:: peak function to fit
bkgdfunc	:: background function to fit
dataws	:: matrix workspace to fit with
wsindex	:: workspace index of the spectrum in matrix workspace
startx	:: minimum x value of the fitting window
endx	:: maximum x value of the fitting window

Returns: :: Rwp/chi2

Definition at line 791 of file FitPeak.cpp.

References backup(), calChiSquareSD(), checkFittedPeak(), fitFunctionSD(), m_bestRwp, m_fitErrorBkgdFunc, m_fitErrorPeakFunc, m_sstream, pop(), processNStoreFitResult(), and storeFunctionError().

Referenced by highBkgdFit().

◆ fitFunctionMD()

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

private

Fit function in multiple-domain.

Fit function in multi-domain.

Parameters

fitfunc	:: function to fit
dataws	:: matrix workspace to fit with
wsindex	:: workspace index of the spectrum in matrix workspace
vec_xmin	:: minimin values of domains
vec_xmax	:: maximim values of domains

Definition at line 707 of file FitPeak.cpp.

References Mantid::API::Algorithm::createChildAlgorithm(), Mantid::EMPTY_DBL(), Mantid::Kernel::Logger::error(), Mantid::API::Algorithm::g_log, m_minimizer, m_numFitCalls, and m_sstream.

Referenced by fitBackground().

◆ fitFunctionSD()

double Mantid::Algorithms::FitOneSinglePeak::fitFunctionSD	(	API::IFunction_sptr	fitfunc,
		const API::MatrixWorkspace_sptr &	dataws,
		size_t	wsindex,
		double	xmin,
		double	xmax
	)

private

Fit function in single domain.

Exceptions

:	(1) Fit cannot be called. (2) Fit.isExecuted is false (cannot be executed)

Returns: :: chi^2 or Rwp depending on input. If fit is not SUCCESSFUL, return DBL_MAX

Definition at line 650 of file FitPeak.cpp.

References Mantid::API::Algorithm::createChildAlgorithm(), Mantid::EMPTY_DBL(), Mantid::Kernel::Logger::error(), Mantid::API::Algorithm::g_log, m_costFunction, m_minimizer, m_numFitCalls, and m_sstream.

Referenced by fitCompositeFunction(), fitPeakFunction(), and simpleFit().

◆ fitPeakFunction()

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

private

Fit peak function (flexible)

Fit peak function (only.

so must be pure peak). In this function, the fit result will be examined if fit is 'successful' in order to rule out some fit with unphysical result.

Returns: :: chi-square/Rwp

Definition at line 439 of file FitPeak.cpp.

References fitFunctionSD(), and m_sstream.

Referenced by highBkgdFit().

◆ genFitWindowWS()

API::MatrixWorkspace_sptr Mantid::Algorithms::FitOneSinglePeak::genFitWindowWS ( )

Generate a partial workspace at fit window.

Generate a new temporary workspace for removed background peak.

Definition at line 341 of file FitPeak.cpp.

References i_maxFitX, i_minFitX, m_dataWS, and m_wsIndex.

Referenced by highBkgdFit().

◆ getBackgroundError()

std::map< std::string, double > Mantid::Algorithms::FitOneSinglePeak::getBackgroundError ( )

Get fitting error for background function.

Get the fitting error of the background function.

Definition at line 985 of file FitPeak.cpp.

References m_fitErrorBkgdFunc.

Referenced by Mantid::Algorithms::FitPeak::exec().

◆ getDebugMessage()

std::string Mantid::Algorithms::FitOneSinglePeak::getDebugMessage ( )

Get debug message.

Definition at line 276 of file FitPeak.cpp.

References m_sstream.

Referenced by Mantid::Algorithms::FindPeaks::callFitPeak(), and Mantid::Algorithms::FitPeak::exec().

◆ getFitCostFunctionValue()

double Mantid::Algorithms::FitOneSinglePeak::getFitCostFunctionValue ( )

Get cost function value from fitting.

Get the cost function value of the best fit.

Definition at line 974 of file FitPeak.cpp.

References m_bestRwp.

Referenced by Mantid::Algorithms::FindPeaks::callFitPeak(), and Mantid::Algorithms::FitPeak::exec().

◆ getPeakError()

std::map< std::string, double > Mantid::Algorithms::FitOneSinglePeak::getPeakError ( )

Get fitting error for peak function.

Get the fitting error of the peak function.

Definition at line 980 of file FitPeak.cpp.

References m_fitErrorPeakFunc.

Referenced by Mantid::Algorithms::FitPeak::exec().

◆ hasSetupToFitPeak()

bool Mantid::Algorithms::FitOneSinglePeak::hasSetupToFitPeak ( std::string & errmsg )

private

Check whether it is ready to fit.

Check whether the class object is ready to fit peak.

Definition at line 249 of file FitPeak.cpp.

References m_bkgdFunc, m_dataWS, m_fitMethodSet, m_peakFunc, m_peakRangeSet, and m_peakWidthSet.

Referenced by highBkgdFit(), and simpleFit().

◆ highBkgdFit()

void Mantid::Algorithms::FitOneSinglePeak::highBkgdFit ( )

Fit peak first considering high background.

Fit peak with high background Procedure:

Fit background
Create a new workspace with limited region

Definition at line 459 of file FitPeak.cpp.

References backup(), Mantid::Kernel::Logger::error(), estimatePeakHeight(), fitBackground(), fitCompositeFunction(), fitPeakFunction(), Mantid::API::Algorithm::g_log, genFitWindowWS(), hasSetupToFitPeak(), i_maxFitX, i_maxPeakX, i_minFitX, i_minPeakX, m_bestPeakFunc, m_bestRwp, m_bkgdFunc, m_bkupPeakFunc, m_costFunction, m_dataWS, m_maxFitX, m_maxPeakX, m_minFitX, m_minPeakX, m_numFitCalls, m_peakFunc, m_sstream, m_vecFWHM, m_wsIndex, pop(), processNStoreFitResult(), Mantid::API::Algorithm::progress(), removeBackground(), and Mantid::Kernel::Logger::warning().

Referenced by Mantid::Algorithms::FindPeaks::callFitPeak(), and Mantid::Algorithms::FitPeak::exec().

◆ init()

void Mantid::Algorithms::FitOneSinglePeak::init ( )

overrideprivatevirtual

Init.

Implements Mantid::API::Algorithm.

Definition at line 991 of file FitPeak.cpp.

◆ name()

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

inlineoverrideprivatevirtual

Name.

Implements Mantid::API::Algorithm.

Definition at line 80 of file FitPeak.h.

◆ pop()

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

private

Restore the parameters value to a function from a string/double map.

Definition at line 592 of file FitPeak.cpp.

Referenced by fitBackground(), fitCompositeFunction(), highBkgdFit(), and simpleFit().

◆ processNStoreFitResult()

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

private

Process and store fit result.

Process and store fitting reuslt.

Parameters

rwp	:: Rwp of the fitted function to the data
storebkgd	:: flag to store the background function value or not

Definition at line 915 of file FitPeak.cpp.

References backup(), fabs, m_bestBkgdFunc, m_bestPeakFunc, m_bestRwp, m_bkgdFunc, m_fitErrorBkgdFunc, m_fitErrorPeakFunc, m_maxPeakX, m_minPeakX, m_peakFunc, m_peakPositionTolerance, m_sstream, m_usePeakPositionTolerance, m_userPeakCentre, and storeFunctionError().

Referenced by fitCompositeFunction(), highBkgdFit(), and simpleFit().

◆ removeBackground()

void Mantid::Algorithms::FitOneSinglePeak::removeBackground ( const API::MatrixWorkspace_sptr & purePeakWS )

private

remove background

Make a pure peak WS in the fit window region from m_background_function.

Parameters

purePeakWS :: workspace containing pure peak (w/ background removed)

Definition at line 414 of file FitPeak.cpp.

References m_bkgdFunc, and Mantid::Geometry::y.

Referenced by highBkgdFit().

◆ seeAlso()

const std::vector< std::string > Mantid::Algorithms::FitOneSinglePeak::seeAlso ( ) const

inlineoverrideprivatevirtual

Function to return all of the seeAlso algorithms related to this algorithm.

Implements Mantid::API::IAlgorithm.

Definition at line 84 of file FitPeak.h.

◆ setFitPeakCriteria()

void Mantid::Algorithms::FitOneSinglePeak::setFitPeakCriteria	(	bool	usepeakpostol,
		double	peakpostol
	)

Set fitted peak parameters' criterial including (a) peak position tolerance to the given one, which is more restricted than peak range.

Parameters

usepeakpostol	:: boolean as the flag to have this restriction
peakpostol	:: double as the tolerance of the peak position

Definition at line 237 of file FitPeak.cpp.

References fabs, Mantid::API::Algorithm::g_log, m_peakPositionTolerance, m_usePeakPositionTolerance, and Mantid::Kernel::Logger::warning().

Referenced by Mantid::Algorithms::FitPeak::exec().

◆ setFittingMethod()

void Mantid::Algorithms::FitOneSinglePeak::setFittingMethod	(	std::string	minimizer,
		const std::string &	costfunction
	)

Set fitting method.

Set up fitting method other than default.

Parameters

minimizer	:: GSL minimizer (string)
costfunction	:: string of the name of the cost function

Definition at line 129 of file FitPeak.cpp.

References m_costFunction, m_fitMethodSet, and m_minimizer.

Referenced by Mantid::Algorithms::FindPeaks::callFitPeak(), and Mantid::Algorithms::FitPeak::exec().

◆ setFitWindow()

void Mantid::Algorithms::FitOneSinglePeak::setFitWindow	(	double	leftwindow,
		double	rightwindow
	)

Set fit range.

Definition at line 93 of file FitPeak.cpp.

References Mantid::Algorithms::getIndex(), i_maxFitX, i_minFitX, m_dataWS, m_maxFitX, m_minFitX, m_peakWindowSet, and m_wsIndex.

Referenced by Mantid::Algorithms::FindPeaks::callFitPeak(), and Mantid::Algorithms::FitPeak::exec().

◆ setFunctions()

void Mantid::Algorithms::FitOneSinglePeak::setFunctions	(	const API::IPeakFunction_sptr &	peakfunc,
		const API::IBackgroundFunction_sptr &	bkgdfunc
	)

Set functions.

Set peaks.

Definition at line 82 of file FitPeak.cpp.

References m_bkgdFunc, and m_peakFunc.

Referenced by Mantid::Algorithms::FindPeaks::callFitPeak(), and Mantid::Algorithms::FitPeak::exec().

◆ setPeakRange()

void Mantid::Algorithms::FitOneSinglePeak::setPeakRange	(	double	xpeakleft,
		double	xpeakright
	)

Set peak range.

Set the range of peak, which served as (1) range of valid peak centre (2) removing peak for fitting background.

Parameters

xpeakleft	:: position (x-value) of the left end of peak
xpeakright	:: position (x-value) of the right end of peak

Definition at line 112 of file FitPeak.cpp.

References Mantid::Algorithms::getIndex(), i_maxPeakX, i_minPeakX, m_dataWS, m_maxPeakX, m_minPeakX, m_peakRangeSet, and m_wsIndex.

Referenced by Mantid::Algorithms::FindPeaks::callFitPeak(), and Mantid::Algorithms::FitPeak::exec().

◆ setupGuessedFWHM()

void Mantid::Algorithms::FitOneSinglePeak::setupGuessedFWHM	(	double	usrwidth,
		int	minfwhm,
		int	maxfwhm,
		int	stepsize,
		bool	fitwithsteppedfwhm
	)

Set peak width to guess.

Set FWHM of the peak by guessing.

Result is stored to m_vecFWHM

Parameters

usrwidth	:: peak FWHM given by user (in input peak function)
minfwhm	:: minimim FWHM in unit of pixel
maxfwhm	:: maximum FWHM in unit of pixel
stepsize	:: step of FWHM in unit of pixel
fitwithsteppedfwhm	:: boolean flag whether setting a series of FWHM to guess with

Definition at line 156 of file FitPeak.cpp.

References Mantid::Algorithms::getIndex(), m_dataWS, m_peakFunc, m_peakWidthSet, m_sstream, m_vecFWHM, and m_wsIndex.

Referenced by Mantid::Algorithms::FindPeaks::callFitPeak(), and Mantid::Algorithms::FitPeak::exec().

◆ setWorskpace()

void Mantid::Algorithms::FitOneSinglePeak::setWorskpace	(	const API::MatrixWorkspace_sptr &	dataws,
		size_t	wsindex
	)

Set workspaces.

Definition at line 65 of file FitPeak.cpp.

References m_dataWS, and m_wsIndex.

Referenced by Mantid::Algorithms::FindPeaks::callFitPeak(), and Mantid::Algorithms::FitPeak::exec().

◆ simpleFit()

bool Mantid::Algorithms::FitOneSinglePeak::simpleFit ( )

Fit peak and background together.

Fit peak with simple schemem.

Definition at line 281 of file FitPeak.cpp.

References backup(), Mantid::Kernel::Logger::error(), fitFunctionSD(), Mantid::API::Algorithm::g_log, hasSetupToFitPeak(), m_bestBkgdFunc, m_bestPeakFunc, m_bestRwp, m_bkgdFunc, m_bkupBkgdFunc, m_bkupPeakFunc, m_dataWS, m_finalGoodnessValue, m_maxFitX, m_minFitX, m_numFitCalls, m_peakFunc, m_sstream, m_vecFWHM, m_wsIndex, pop(), processNStoreFitResult(), and Mantid::API::Algorithm::progress().

Referenced by Mantid::Algorithms::FindPeaks::callFitPeak(), and Mantid::Algorithms::FitPeak::exec().

◆ storeFunctionError()

std::map< std::string, double > Mantid::Algorithms::FitOneSinglePeak::storeFunctionError ( const API::IFunction_const_sptr & func )

private

Store function fitting error.

Push/store function parameters' error resulted from fitting.

Parameters

func	:: function to get parameter values stored

Returns: :: map to store function parameter's names and fitting error

Definition at line 574 of file FitPeak.cpp.

Referenced by fitBackground(), fitCompositeFunction(), and processNStoreFitResult().

◆ summary()

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

inlineoverridevirtual

Summary of algorithms purpose.

Implements Mantid::API::Algorithm.

Definition at line 36 of file FitPeak.h.

◆ version()

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

inlineoverrideprivatevirtual

Version.

Implements Mantid::API::Algorithm.

Definition at line 83 of file FitPeak.h.

Member Data Documentation

◆ i_maxFitX

size_t Mantid::Algorithms::FitOneSinglePeak::i_maxFitX

private

index of m_maxFitX

Definition at line 164 of file FitPeak.h.

Referenced by genFitWindowWS(), highBkgdFit(), and setFitWindow().

◆ i_maxPeakX

size_t Mantid::Algorithms::FitOneSinglePeak::i_maxPeakX

private

index of m_maxPeakX

Definition at line 173 of file FitPeak.h.

Referenced by highBkgdFit(), and setPeakRange().

◆ i_minFitX

size_t Mantid::Algorithms::FitOneSinglePeak::i_minFitX

private

index of m_minFitX

Definition at line 162 of file FitPeak.h.

Referenced by genFitWindowWS(), highBkgdFit(), and setFitWindow().

◆ i_minPeakX

size_t Mantid::Algorithms::FitOneSinglePeak::i_minPeakX

private

index of m_minPeakX

Definition at line 171 of file FitPeak.h.

Referenced by highBkgdFit(), and setPeakRange().

◆ m_bestBkgdFunc

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

private

Best background parameters.

Definition at line 178 of file FitPeak.h.

Referenced by fitBackground(), processNStoreFitResult(), and simpleFit().

◆ m_bestPeakFunc

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

private

Best peak parameters.

Definition at line 176 of file FitPeak.h.

Referenced by highBkgdFit(), processNStoreFitResult(), and simpleFit().

◆ m_bestRwp

double Mantid::Algorithms::FitOneSinglePeak::m_bestRwp

private

Definition at line 204 of file FitPeak.h.

Referenced by fitCompositeFunction(), getFitCostFunctionValue(), highBkgdFit(), processNStoreFitResult(), and simpleFit().

◆ m_bkgdFunc

API::IBackgroundFunction_sptr Mantid::Algorithms::FitOneSinglePeak::m_bkgdFunc

private

Background function.

Definition at line 150 of file FitPeak.h.

Referenced by hasSetupToFitPeak(), highBkgdFit(), processNStoreFitResult(), removeBackground(), setFunctions(), and simpleFit().

◆ m_bkupBkgdFunc

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

private

Backed up background function parameters.

Definition at line 183 of file FitPeak.h.

Referenced by fitBackground(), and simpleFit().

◆ m_bkupPeakFunc

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

private

Backed up peak function parameters.

Definition at line 181 of file FitPeak.h.

Referenced by highBkgdFit(), and simpleFit().

◆ m_costFunction

std::string Mantid::Algorithms::FitOneSinglePeak::m_costFunction

private

Cost function.

Definition at line 193 of file FitPeak.h.

Referenced by fitFunctionSD(), highBkgdFit(), and setFittingMethod().

◆ m_dataWS

API::MatrixWorkspace_sptr Mantid::Algorithms::FitOneSinglePeak::m_dataWS

private

Input data workspace.

Definition at line 153 of file FitPeak.h.

Referenced by fitBackground(), genFitWindowWS(), hasSetupToFitPeak(), highBkgdFit(), setFitWindow(), setPeakRange(), setupGuessedFWHM(), setWorskpace(), and simpleFit().

◆ m_finalGoodnessValue

double Mantid::Algorithms::FitOneSinglePeak::m_finalGoodnessValue

private

Final goodness value (Rwp/Chi-square)

Definition at line 207 of file FitPeak.h.

Referenced by simpleFit().

◆ m_fitErrorBkgdFunc

std::map<std::string, double> Mantid::Algorithms::FitOneSinglePeak::m_fitErrorBkgdFunc

private

Fit error of background function.

Definition at line 188 of file FitPeak.h.

Referenced by fitBackground(), fitCompositeFunction(), getBackgroundError(), and processNStoreFitResult().

◆ m_fitErrorPeakFunc

std::map<std::string, double> Mantid::Algorithms::FitOneSinglePeak::m_fitErrorPeakFunc

private

Fit error of peak function.

Definition at line 186 of file FitPeak.h.

Referenced by fitCompositeFunction(), getPeakError(), and processNStoreFitResult().

◆ m_fitMethodSet

bool Mantid::Algorithms::FitOneSinglePeak::m_fitMethodSet

private

Flag to show whether fitting parameters are set.

Definition at line 137 of file FitPeak.h.

Referenced by hasSetupToFitPeak(), and setFittingMethod().

◆ m_maxFitX

double Mantid::Algorithms::FitOneSinglePeak::m_maxFitX

private

Upper boundary of fitting range.

Definition at line 160 of file FitPeak.h.

Referenced by checkFittedPeak(), fitBackground(), highBkgdFit(), setFitWindow(), and simpleFit().

◆ m_maxPeakX

double Mantid::Algorithms::FitOneSinglePeak::m_maxPeakX

private

peak right boundary (client-defined)

Definition at line 169 of file FitPeak.h.

Referenced by checkFittedPeak(), fitBackground(), highBkgdFit(), processNStoreFitResult(), and setPeakRange().

◆ m_minFitX

double Mantid::Algorithms::FitOneSinglePeak::m_minFitX

private

Lower boundary of fitting range.

Definition at line 158 of file FitPeak.h.

Referenced by checkFittedPeak(), fitBackground(), highBkgdFit(), setFitWindow(), and simpleFit().

◆ m_minimizer

std::string Mantid::Algorithms::FitOneSinglePeak::m_minimizer

private

Minimzer.

Definition at line 191 of file FitPeak.h.

Referenced by fitFunctionMD(), fitFunctionSD(), and setFittingMethod().

◆ m_minPeakX

double Mantid::Algorithms::FitOneSinglePeak::m_minPeakX

private

peak left boundary (client-defined)

Definition at line 167 of file FitPeak.h.

Referenced by checkFittedPeak(), fitBackground(), highBkgdFit(), processNStoreFitResult(), and setPeakRange().

◆ m_numFitCalls

size_t Mantid::Algorithms::FitOneSinglePeak::m_numFitCalls

private

Definition at line 210 of file FitPeak.h.

Referenced by fitFunctionMD(), fitFunctionSD(), highBkgdFit(), and simpleFit().

◆ m_peakFunc

API::IPeakFunction_sptr Mantid::Algorithms::FitOneSinglePeak::m_peakFunc

private

Peak function.

Definition at line 148 of file FitPeak.h.

Referenced by hasSetupToFitPeak(), highBkgdFit(), processNStoreFitResult(), setFunctions(), setupGuessedFWHM(), and simpleFit().

◆ m_peakPositionTolerance

double Mantid::Algorithms::FitOneSinglePeak::m_peakPositionTolerance

private

Peak position tolerance.

Definition at line 198 of file FitPeak.h.

Referenced by processNStoreFitResult(), and setFitPeakCriteria().

◆ m_peakRangeSet

bool Mantid::Algorithms::FitOneSinglePeak::m_peakRangeSet

private

Flag whether the peak range is set.

Definition at line 139 of file FitPeak.h.

Referenced by hasSetupToFitPeak(), and setPeakRange().

◆ m_peakWidthSet

bool Mantid::Algorithms::FitOneSinglePeak::m_peakWidthSet

private

Flag whether the peak width is set.

Definition at line 141 of file FitPeak.h.

Referenced by hasSetupToFitPeak(), and setupGuessedFWHM().

◆ m_peakWindowSet

bool Mantid::Algorithms::FitOneSinglePeak::m_peakWindowSet

private

Peak widnow is set up.

Definition at line 143 of file FitPeak.h.

Referenced by setFitWindow().

◆ m_sstream

std::stringstream Mantid::Algorithms::FitOneSinglePeak::m_sstream

private

String stream.

Definition at line 213 of file FitPeak.h.

Referenced by estimatePeakHeight(), fitCompositeFunction(), fitFunctionMD(), fitFunctionSD(), fitPeakFunction(), getDebugMessage(), highBkgdFit(), processNStoreFitResult(), setupGuessedFWHM(), and simpleFit().

◆ m_usePeakPositionTolerance

bool Mantid::Algorithms::FitOneSinglePeak::m_usePeakPositionTolerance

private

Flag to apply peak position tolerance.

Definition at line 145 of file FitPeak.h.

Referenced by processNStoreFitResult(), and setFitPeakCriteria().

◆ m_userPeakCentre

double Mantid::Algorithms::FitOneSinglePeak::m_userPeakCentre

private

Peak centre provided by user.

Definition at line 201 of file FitPeak.h.

Referenced by processNStoreFitResult().

◆ m_vecFWHM

std::vector<double> Mantid::Algorithms::FitOneSinglePeak::m_vecFWHM

private

Definition at line 195 of file FitPeak.h.

Referenced by highBkgdFit(), setupGuessedFWHM(), and simpleFit().

◆ m_wsIndex

size_t Mantid::Algorithms::FitOneSinglePeak::m_wsIndex

private

Input worskpace index.

Definition at line 155 of file FitPeak.h.

Referenced by fitBackground(), genFitWindowWS(), highBkgdFit(), setFitWindow(), setPeakRange(), setupGuessedFWHM(), setWorskpace(), and simpleFit().

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

◆ FitOneSinglePeak()

Member Function Documentation

◆ backup()

◆ calChiSquareSD()

◆ checkFittedPeak()

◆ estimatePeakHeight()

◆ exec()

◆ fitBackground()

◆ fitCompositeFunction()

◆ fitFunctionMD()

◆ fitFunctionSD()

◆ fitPeakFunction()

◆ genFitWindowWS()

◆ getBackgroundError()

◆ getDebugMessage()

◆ getFitCostFunctionValue()

◆ getPeakError()

◆ hasSetupToFitPeak()

◆ highBkgdFit()

◆ init()

◆ name()

◆ pop()

◆ processNStoreFitResult()

◆ removeBackground()

◆ seeAlso()

◆ setFitPeakCriteria()

◆ setFittingMethod()

◆ setFitWindow()

◆ setFunctions()

◆ setPeakRange()

◆ setupGuessedFWHM()

◆ setWorskpace()

◆ simpleFit()

◆ storeFunctionError()

◆ summary()

◆ version()

Member Data Documentation

◆ i_maxFitX

◆ i_maxPeakX

◆ i_minFitX

◆ i_minPeakX

◆ m_bestBkgdFunc

◆ m_bestPeakFunc

◆ m_bestRwp

◆ m_bkgdFunc

◆ m_bkupBkgdFunc

◆ m_bkupPeakFunc

◆ m_costFunction

◆ m_dataWS

◆ m_finalGoodnessValue

◆ m_fitErrorBkgdFunc

◆ m_fitErrorPeakFunc

◆ m_fitMethodSet

◆ m_maxFitX

◆ m_maxPeakX

◆ m_minFitX

◆ m_minimizer

◆ m_minPeakX

◆ m_numFitCalls

◆ m_peakFunc

◆ m_peakPositionTolerance

◆ m_peakRangeSet

◆ m_peakWidthSet

◆ m_peakWindowSet

◆ m_sstream

◆ m_usePeakPositionTolerance

◆ m_userPeakCentre

◆ m_vecFWHM

◆ m_wsIndex