#include <LeBailFit.h>

Inheritance diagram for Mantid::CurveFitting::Algorithms::LeBailFit:

Public Types
enum	FunctionMode { CALCULATION , FIT , BACKGROUNDPROCESS , MONTECARLO }
	Enumerate. More...

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

Public Member Functions
const std::string	category () const override
	Algorithm's category for identification overriding a virtual method. More...

	LeBailFit ()
	Constructor. More...

const std::string	name () const override
	Algorithm's name for identification overriding a virtual method. 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	summary () const override
	Summary of algorithms purpose. More...

int	version () const override
	Algorithm's version for identification overriding a virtual method. 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::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::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 Types
enum	{ RANDOMWALK , DRUNKENWALK }
	Monte Carlo algorithm. More...

Private Member Functions
bool	acceptOrDeny (Kernel::Rfactor currR, Kernel::Rfactor newR)
	Determine whether the proposed value should be accepted or denied. More...

void	addParameterToMCMinimize (std::vector< std::string > &parnamesforMC, const std::string &parname)
	Add parameter (to a vector of string/name) for MC random walk. More...

void	applyParameterValues (std::map< std::string, Parameter > &srcparammap, std::map< std::string, Parameter > &tgtparammap)
	Apply the value of parameters in the source to target. More...

void	bookKeepBestMCResult (std::map< std::string, Parameter > parammap, const std::vector< double > &bkgddata, Kernel::Rfactor rfactor, size_t istep)
	Book keep the (sopposed) best MC result. More...

bool	calculateDiffractionPattern (const Mantid::HistogramData::HistogramX &vecX, const Mantid::HistogramData::HistogramY &vecY, bool inputraw, bool outputwithbkgd, const Mantid::HistogramData::HistogramY &vecBkgd, std::vector< double > &values, Kernel::Rfactor &rfactor)
	Calculate diffraction pattern in Le Bail algorithm for MC Random walk. More...

bool	calculatePeaksIntensities (API::MatrixWorkspace_sptr dataws, size_t workspaceindex, bool zerobackground, std::vector< double > &allpeaksvalues)
	Calcualte peak heights from model to data. More...

std::map< std::string, double >	convertToDoubleMap (std::map< std::string, Parameter > &inmap)
	Convert a map of Parameter to a map of double. More...

void	createLeBailFunction ()
	Create LeBailFunction. More...

void	createOutputDataWorkspace ()
	Create output data workspace. More...

API::MatrixWorkspace_sptr	cropWorkspace (const API::MatrixWorkspace_sptr &inpws, size_t wsindex)
	Crop the workspace for better usage. More...

void	doMarkovChain (const std::map< std::string, Parameter > &parammap, const Mantid::HistogramData::HistogramX &vecX, const Mantid::HistogramData::HistogramY &vecPurePeak, const std::vector< double > &vecBkgd, size_t maxcycles, const Kernel::Rfactor &startR, int randomseed)
	Work on Markov chain to 'solve' LeBail function. More...

void	exec () override
	Implement abstract Algorithm methods. More...

void	execPatternCalculation ()
	Calculate LeBail pattern from from input peak parameters. More...

void	execRandomWalkMinimizer (size_t maxcycles, std::map< std::string, Parameter > &parammap)
	Main for random walk process. More...

void	execRefineBackground ()
	Calcualte background by fitting peak heights. More...

void	exportBraggPeakParameterToTable ()
	Create and set up output table workspace for peaks. More...

void	exportInstrumentParameterToTable (std::map< std::string, Parameter > parammap)
	Output parameters (fitted or tied) More...

void	init () override
	Declare the input properties for this algorithm. More...

double	limitProposedValueInBound (const Parameter &param, double newvalue, double direction, int choice)
	Limit proposed value in the specified boundary. More...

void	parseBackgroundTableWorkspace (const DataObjects::TableWorkspace_sptr &bkgdparamws, std::vector< std::string > &bkgdparnames, std::vector< double > &bkgdorderparams)
	Parse content in a table workspace to vector for background parameters. More...

void	parseBraggPeaksParametersTable ()
	Import Miller Indices (HKL) More...

void	parseInstrumentParametersTable ()
	Import peak parameters. More...

void	processInputBackground ()
	Process and calculate input background. More...

void	processInputProperties ()
	Process input properties. More...

void	proposeNewBackgroundValues ()
	Propose new background parameters. More...

bool	proposeNewValues (const std::vector< std::string > &mcgroup, Kernel::Rfactor r, std::map< std::string, Parameter > &curparammap, std::map< std::string, Parameter > &newparammap, bool prevBetterRwp)
	Propose new parameters. More...

void	recoverBackgroundParameters (const std::vector< double > &bkgdparamvec)
	Restore/recover the buffered background parameters to m_background function. More...

void	setupBuiltInRandomWalkStrategy ()
	Set up Monte Carlo random walk strategy. More...

void	setupRandomWalkStrategyFromTable (const DataObjects::TableWorkspace_sptr &tablews)
	Set up Monte Carlo random walk strategy. More...

void	storeBackgroundParameters (std::vector< double > &bkgdparamvec)
	Store/buffer current background parameters. More...

Private Attributes
Functions::BackgroundFunction_sptr	m_backgroundFunction
	Background function. More...

std::vector< std::string >	m_backgroundParameterNames

std::vector< double >	m_backgroundParameters
	Background polynomials. More...

std::string	m_backgroundType
	Background type. More...

std::vector< double >	m_bestBackgroundData

std::vector< double >	m_bestBkgdParams

size_t	m_bestMCStep

std::map< std::string, Parameter >	m_bestParameters

double	m_bestRp

double	m_bestRwp

unsigned int	m_bkgdorder

std::vector< double >	m_bkgdParameterBuffer

std::vector< std::string >	m_bkgdParameterNames

std::vector< double >	m_bkgdParameterStepVec

double	m_dampingFactor
	Damping factor. More...

API::MatrixWorkspace_sptr	m_dataWS
	Instance data. More...

double	m_endX

FunctionMode	m_fitMode
	Fit mode. More...

std::map< std::string, Parameter >	m_funcParameters
	Function parameters updated by fit. More...

double	m_indicatePeakHeight

bool	m_inputParameterPhysical
	Flag to show whether the input profile parameters are physical to all peaks. More...

std::vector< std::pair< std::vector< int >, double > >	m_inputPeakInfoVec
	Input Bragg peak information for future processing;. More...

double	m_lebailCalChi2

double	m_lebailFitChi2
	Fit Chi^2. More...

LeBailFunction_sptr	m_lebailFunction
	Le Bail Function (Composite) More...

std::map< int, std::vector< std::string > >	m_MCGroups

double	m_minimumPeakHeight
	Minimum height of a peak to be counted in smoothing background. More...

size_t	m_numberBkgdParameters

size_t	m_numMCGroups

size_t	m_numMinimizeSteps
	Number of minimization steps. For both MC and regular. More...

std::map< std::string, double >	m_origFuncParameters
	Input function parameters that are stored for reference. More...

DataObjects::Workspace2D_sptr	m_outputWS

double	m_peakCentreTol

std::string	m_peakType
	============================= =========================== /// More...

int	m_roundBkgd

double	m_startX

double	m_Temperature
	Monte Carlo temperature. More...

bool	m_tolerateInputDupHKL2Peaks
	Flag to allow peaks with duplicated (HKL)^2 in input .hkl file. More...

bool	m_useAnnealing
	Flag to use Annealing Simulation (i.e., use automatic adjusted temperature) More...

enum Mantid::CurveFitting::Algorithms::LeBailFit:: { ... }	m_walkStyle
	Monte Carlo algorithm. More...

size_t	m_wsIndex

std::string	mMinimizer
	Minimizer. More...

int	mPeakRadius
	Peak Radius. More...

DataObjects::TableWorkspace_sptr	parameterWS

DataObjects::TableWorkspace_sptr	reflectionWS

Additional Inherited Members
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

Definition at line 62 of file LeBailFit.h.

Member Enumeration Documentation

◆ anonymous enum

anonymous enum

private

Monte Carlo algorithm.

Enumerator
RANDOMWALK
DRUNKENWALK

Definition at line 268 of file LeBailFit.h.

◆ FunctionMode

enum Mantid::CurveFitting::Algorithms::LeBailFit::FunctionMode

Enumerate.

Enumerator
CALCULATION
FIT
BACKGROUNDPROCESS
MONTECARLO

Definition at line 65 of file LeBailFit.h.

Constructor & Destructor Documentation

◆ LeBailFit()

Mantid::CurveFitting::Algorithms::LeBailFit::LeBailFit ( )

Constructor.

Definition at line 61 of file LeBailFit.cpp.

Member Function Documentation

◆ acceptOrDeny()

bool Mantid::CurveFitting::Algorithms::LeBailFit::acceptOrDeny	(	Kernel::Rfactor	currR,
		Kernel::Rfactor	newR
	)

private

Determine whether the proposed value should be accepted or denied.

Parameters

currR	current R-factor Rwp
newR	R-factor of function whose parameters' values are the proposed.

Definition at line 2115 of file LeBailFit.cpp.

References Mantid::Kernel::Logger::debug(), Mantid::API::Algorithm::g_log, m_Temperature, and Mantid::Kernel::Rfactor::Rwp.

Referenced by doMarkovChain(), and execRefineBackground().

◆ addParameterToMCMinimize()

void Mantid::CurveFitting::Algorithms::LeBailFit::addParameterToMCMinimize	(	std::vector< std::string > &	parnamesforMC,
		const std::string &	parname
	)

private

Add parameter (to a vector of string/name) for MC random walk.

Add parameter (to a vector of string/name) for MC random walk according to Fit in Parameter.

Parameters

parnamesforMC	vector of parameter for MC minimizer
parname	name of parameter to check whether to put into refinement list

Definition at line 1792 of file LeBailFit.cpp.

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

Referenced by setupBuiltInRandomWalkStrategy().

◆ applyParameterValues()

void Mantid::CurveFitting::Algorithms::LeBailFit::applyParameterValues	(	std::map< std::string, Parameter > &	srcparammap,
		std::map< std::string, Parameter > &	tgtparammap
	)

private

Apply the value of parameters in the source to target.

Parameters

srcparammap	map of Parameters whose values to be copied to others;
tgtparammap	map of Parameters whose values to be copied from others;

Definition at line 2189 of file LeBailFit.cpp.

References Mantid::CurveFitting::Algorithms::Parameter::curvalue, Mantid::Kernel::Logger::error(), and Mantid::API::Algorithm::g_log.

Referenced by bookKeepBestMCResult(), doMarkovChain(), and execRandomWalkMinimizer().

◆ bookKeepBestMCResult()

void Mantid::CurveFitting::Algorithms::LeBailFit::bookKeepBestMCResult	(	std::map< std::string, Parameter >	parammap,
		const std::vector< double > &	bkgddata,
		Kernel::Rfactor	rfactor,
		size_t	istep
	)

private

Book keep the (sopposed) best MC result.

Book keep the (sopposed) best MC result including a) best MC step, Rp, Rwp b) parameter values of these.

Parameters

parammap	map of Parameters to book keep with
bkgddata	background data to book keep with
rfactor	:: R-factor (Rwp and Rp)
istep	current MC step to be recorded

Definition at line 2151 of file LeBailFit.cpp.

References applyParameterValues(), Mantid::API::Algorithm::g_log, m_bestBackgroundData, m_bestMCStep, m_bestParameters, m_bestRp, m_bestRwp, Mantid::Kernel::Rfactor::Rp, Mantid::Kernel::Rfactor::Rwp, and Mantid::Kernel::Logger::warning().

Referenced by doMarkovChain().

◆ calculateDiffractionPattern()

bool Mantid::CurveFitting::Algorithms::LeBailFit::calculateDiffractionPattern	(	const Mantid::HistogramData::HistogramX &	vecX,
		const Mantid::HistogramData::HistogramY &	vecY,
		bool	inputraw,
		bool	outputwithbkgd,
		const Mantid::HistogramData::HistogramY &	vecBkgd,
		std::vector< double > &	values,
		Kernel::Rfactor &	rfactor
	)

private

Calculate diffraction pattern in Le Bail algorithm for MC Random walk.

Calculate diffraction pattern in Le Bail algorithm for MC Random walk (1) The calculation will be cased on vectors.

(2) m_lebailFunction will NOT be used; (3) background will not be calculated.

Parameters

vecX	:: vector of X
vecY	:: vector of Y (may be raw data or pure peak data/background removed)
inputraw	:: True if vecY is raw data. Otherwise, with background removed
outputwithbkgd	:: output vector (values) should include background values
vecBkgd,:	vector of background values (input)
values	:: (output) function values, i.e., summation of all peaks and background in option
rfactor	R-factor (Rwp and Rp) as output

Returns: :: boolean value. whether all the peaks' parameters are physical.

Definition at line 1826 of file LeBailFit.cpp.

References Mantid::CurveFitting::Algorithms::badR, Mantid::Kernel::Logger::debug(), Mantid::Kernel::Logger::error(), Mantid::API::Algorithm::g_log, Mantid::Kernel::getRFactor(), Mantid::Kernel::Logger::information(), m_dataWS, m_lebailFunction, and m_wsIndex.

Referenced by doMarkovChain(), execPatternCalculation(), execRandomWalkMinimizer(), and execRefineBackground().

◆ calculatePeaksIntensities()

bool Mantid::CurveFitting::Algorithms::LeBailFit::calculatePeaksIntensities	(	API::MatrixWorkspace_sptr	dataws,
		size_t	workspaceindex,
		bool	zerobackground,
		std::vector< double > &	allpeaksvalues
	)

private

Calcualte peak heights from model to data.

◆ category()

const std::string Mantid::CurveFitting::Algorithms::LeBailFit::category ( ) const

inlineoverridevirtual

Algorithm's category for identification overriding a virtual method.

Reimplemented from Mantid::API::Algorithm.

Definition at line 79 of file LeBailFit.h.

◆ convertToDoubleMap()

std::map< std::string, double > Mantid::CurveFitting::Algorithms::LeBailFit::convertToDoubleMap ( std::map< std::string, Parameter > & inmap )

private

Convert a map of Parameter to a map of double.

Definition at line 2210 of file LeBailFit.cpp.

Referenced by createLeBailFunction(), doMarkovChain(), execPatternCalculation(), execRandomWalkMinimizer(), and execRefineBackground().

◆ createLeBailFunction()

void Mantid::CurveFitting::Algorithms::LeBailFit::createLeBailFunction ( )

private

Create LeBailFunction.

Create LeBailFunction, including creating Le Bail function, add peaks and background.

Definition at line 641 of file LeBailFit.cpp.

References convertToDoubleMap(), Mantid::API::Algorithm::isEmpty(), m_backgroundParameterNames, m_backgroundParameters, m_backgroundType, m_bkgdorder, m_dataWS, m_endX, m_funcParameters, m_inputPeakInfoVec, m_lebailFunction, m_peakCentreTol, m_peakType, m_startX, and m_wsIndex.

Referenced by exec().

◆ createOutputDataWorkspace()

void Mantid::CurveFitting::Algorithms::LeBailFit::createOutputDataWorkspace ( )

private

Create output data workspace.

Create output data workspace Basic spectra list: (0) original data (1) fitted data (2) difference (3) fitted pattern w/o background (4) background (being fitted after peak) (5) calculation based on input only (no fit) (6) background (input) (7) original data with background removed; (8) Smoothed background In mode of CALCULATION (9+) One spectrum for each peak.

Definition at line 1263 of file LeBailFit.cpp.

References CALCULATION, Mantid::DataObjects::create(), Mantid::API::Algorithm::g_log, Mantid::API::Algorithm::getProperty(), Mantid::Kernel::Logger::information(), Mantid::Kernel::SingletonHolder< T >::Instance(), m_dataWS, m_fitMode, m_lebailFunction, m_outputWS, m_wsIndex, and OBSDATAINDEX().

Referenced by exec().

◆ cropWorkspace()

API::MatrixWorkspace_sptr Mantid::CurveFitting::Algorithms::LeBailFit::cropWorkspace	(	const API::MatrixWorkspace_sptr &	inpws,
		size_t	wsindex
	)

private

Crop the workspace for better usage.

Crop workspace if user required.

Parameters

inpws	: input workspace to crop
wsindex	workspace index of the data to fit against

Definition at line 674 of file LeBailFit.cpp.

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

Referenced by processInputProperties().

◆ doMarkovChain()

void Mantid::CurveFitting::Algorithms::LeBailFit::doMarkovChain	(	const std::map< std::string, Parameter > &	parammap,
		const Mantid::HistogramData::HistogramX &	vecX,
		const Mantid::HistogramData::HistogramY &	vecPurePeak,
		const std::vector< double > &	vecBkgd,
		size_t	maxcycles,
		const Kernel::Rfactor &	startR,
		int	randomseed
	)

private

Work on Markov chain to 'solve' LeBail function.

Definition at line 1408 of file LeBailFit.cpp.

Referenced by execRandomWalkMinimizer().

◆ exec()

void Mantid::CurveFitting::Algorithms::LeBailFit::exec ( )

overrideprivatevirtual

Implement abstract Algorithm methods.

Implements Mantid::API::Algorithm.

Definition at line 238 of file LeBailFit.cpp.

References BACKGROUNDPROCESS, CALCULATION, createLeBailFunction(), createOutputDataWorkspace(), Mantid::Kernel::Logger::error(), execPatternCalculation(), execRandomWalkMinimizer(), execRefineBackground(), exportBraggPeakParameterToTable(), exportInstrumentParameterToTable(), FIT, Mantid::API::Algorithm::g_log, Mantid::Kernel::getRFactor(), m_fitMode, m_funcParameters, m_inputParameterPhysical, m_lebailCalChi2, m_lebailFitChi2, m_lebailFunction, m_numMinimizeSteps, m_outputWS, MONTECARLO, Mantid::Kernel::Logger::notice(), parseBraggPeaksParametersTable(), parseInstrumentParametersTable(), processInputBackground(), processInputProperties(), Mantid::Kernel::Rfactor::Rp, Mantid::Kernel::Rfactor::Rwp, Mantid::Kernel::IPropertyManager::setProperty(), and Mantid::Kernel::Logger::warning().

◆ execPatternCalculation()

void Mantid::CurveFitting::Algorithms::LeBailFit::execPatternCalculation ( )

private

Calculate LeBail pattern from from input peak parameters.

Calcualte LeBail diffraction pattern: Output spectra: 0: data; 1: calculated pattern; 3: difference 4: input pattern w/o background 5~5+(N-1): optional individual peak.

Definition at line 394 of file LeBailFit.cpp.

References calculateDiffractionPattern(), CALDATAINDEX(), convertToDoubleMap(), Mantid::CurveFitting::Algorithms::Parameter::curvalue, DATADIFFINDEX(), Mantid::API::Algorithm::g_log, Mantid::API::Algorithm::getProperty(), Mantid::Kernel::Logger::information(), INPUTBKGDINDEX(), INPUTPUREPEAKINDEX(), m_dataWS, m_funcParameters, m_lebailFunction, m_outputWS, m_wsIndex, Mantid::CurveFitting::Algorithms::Parameter::name, Mantid::Kernel::Logger::notice(), OBSDATAINDEX(), Mantid::Kernel::Rfactor::Rp, Mantid::Kernel::Rfactor::Rwp, and Mantid::Kernel::Logger::warning().

Referenced by exec().

◆ execRandomWalkMinimizer()

void Mantid::CurveFitting::Algorithms::LeBailFit::execRandomWalkMinimizer	(	size_t	maxcycles,
		std::map< std::string, Parameter > &	parammap
	)

private

Main for random walk process.

Refine instrument parameters by random walk algorithm (MC)

Parameters

maxcycles	number of Monte Carlo steps/cycles
parammap	map containing Parameters to refine in MC algorithm

Definition at line 1325 of file LeBailFit.cpp.

References applyParameterValues(), CALBKGDINDEX(), calculateDiffractionPattern(), CALDATAINDEX(), CALPUREPEAKINDEX(), convertToDoubleMap(), Mantid::CurveFitting::Algorithms::Parameter::curvalue, DATADIFFINDEX(), doMarkovChain(), DRUNKENWALK, fabs, Mantid::API::Algorithm::getProperty(), INPUTBKGDINDEX(), INPUTPUREPEAKINDEX(), m_bestParameters, m_bestRwp, m_dataWS, m_lebailFunction, m_outputWS, m_Temperature, m_useAnnealing, m_walkStyle, m_wsIndex, Mantid::CurveFitting::Algorithms::Parameter::name, RANDOMWALK, setupBuiltInRandomWalkStrategy(), and setupRandomWalkStrategyFromTable().

Referenced by exec().

◆ execRefineBackground()

void Mantid::CurveFitting::Algorithms::LeBailFit::execRefineBackground ( )

private

Calcualte background by fitting peak heights.

Calculate background of the specified diffraction pattern by.

fix the peak parameters but height;
fit only heights of the peaks in a peak-group and background coefficients (assumed order 2 or 3 polynomial)
remove peaks by the fitting result

Definition at line 458 of file LeBailFit.cpp.

References acceptOrDeny(), CALBKGDINDEX(), calculateDiffractionPattern(), CALPUREPEAKINDEX(), convertToDoubleMap(), Mantid::API::Algorithm::g_log, Mantid::Kernel::Logger::information(), INPUTPUREPEAKINDEX(), m_backgroundFunction, m_bestBkgdParams, m_bkgdParameterBuffer, m_bkgdParameterNames, m_bkgdParameterStepVec, m_dataWS, m_funcParameters, m_lebailFunction, m_numberBkgdParameters, m_numMinimizeSteps, m_outputWS, m_roundBkgd, m_wsIndex, Mantid::Kernel::Logger::notice(), Mantid::API::Algorithm::progress(), proposeNewBackgroundValues(), recoverBackgroundParameters(), Mantid::Kernel::Rfactor::Rp, Mantid::Kernel::Rfactor::Rwp, Mantid::Kernel::IPropertyManager::setProperty(), storeBackgroundParameters(), and Mantid::API::FunctionValues::toVector().

Referenced by exec().

◆ exportBraggPeakParameterToTable()

void Mantid::CurveFitting::Algorithms::LeBailFit::exportBraggPeakParameterToTable ( )

private

Create and set up output table workspace for peaks.

Create and set up an output TableWorkspace for each individual peaks Parameters include H, K, L, Height, TOF_h, PeakGroup, Chi^2, FitStatus Where chi^2 and fit status are used only in 'CalculateBackground'.

Definition at line 1112 of file LeBailFit.cpp.

References Mantid::Kernel::Logger::error(), Mantid::API::Algorithm::g_log, height, m_lebailFunction, and Mantid::Kernel::IPropertyManager::setProperty().

Referenced by exec().

◆ exportInstrumentParameterToTable()

void Mantid::CurveFitting::Algorithms::LeBailFit::exportInstrumentParameterToTable ( std::map< std::string, Parameter > parammap )

private

Output parameters (fitted or tied)

Create a new table workspace for parameter values and set to output to replace the input peaks' parameter workspace.

Parameters

parammap : map of Parameters whose values are written to TableWorkspace

Definition at line 1168 of file LeBailFit.cpp.

References Mantid::DataObjects::TableWorkspace::addColumn(), Mantid::API::ITableWorkspace::appendRow(), FIT, m_fitMode, m_inputParameterPhysical, m_lebailCalChi2, m_lebailFitChi2, m_origFuncParameters, and Mantid::Kernel::IPropertyManager::setProperty().

Referenced by exec().

◆ init()

void Mantid::CurveFitting::Algorithms::LeBailFit::init ( )

overrideprivatevirtual

Declare the input properties for this algorithm.

Implements Mantid::API::Algorithm.

Definition at line 75 of file LeBailFit.cpp.

References Mantid::API::Algorithm::declareProperty(), Mantid::EMPTY_DBL(), Mantid::Kernel::Direction::InOut, Mantid::Kernel::Direction::Input, Mantid::Kernel::SingletonHolder< T >::Instance(), Mantid::Kernel::IS_EQUAL_TO, Mantid::API::PropertyMode::Optional, Mantid::Kernel::Direction::Output, and Mantid::Kernel::IPropertyManager::setPropertySettings().

◆ limitProposedValueInBound()

double Mantid::CurveFitting::Algorithms::LeBailFit::limitProposedValueInBound	(	const Parameter &	param,
		double	newvalue,
		double	direction,
		int	choice
	)

private

Limit proposed value in the specified boundary.

Parameters

param	:: Parameter
newvalue	:: proposed new value that is out of boundary
direction	:: direction of parameter moved. -1 for lower. 1 for upper
choice	:: option for various method 0: half distance. 1: periodic / reflection based on boundary

Returns: :: new value in boundary

Definition at line 2068 of file LeBailFit.cpp.

References Mantid::CurveFitting::Algorithms::Parameter::curvalue, Mantid::CurveFitting::Algorithms::Parameter::maxvalue, Mantid::CurveFitting::Algorithms::Parameter::minvalue, and NOBOUNDARYLIMIT().

Referenced by proposeNewValues().

◆ name()

const std::string Mantid::CurveFitting::Algorithms::LeBailFit::name ( ) const

inlineoverridevirtual

Algorithm's name for identification overriding a virtual method.

Implements Mantid::API::Algorithm.

Definition at line 70 of file LeBailFit.h.

◆ parseBackgroundTableWorkspace()

void Mantid::CurveFitting::Algorithms::LeBailFit::parseBackgroundTableWorkspace	(	const DataObjects::TableWorkspace_sptr &	bkgdparamws,
		std::vector< std::string > &	bkgdparnames,
		std::vector< double > &	bkgdorderparams
	)

private

Parse content in a table workspace to vector for background parameters.

Parse table workspace (from Fit()) containing background parameters to a vector.

Definition at line 1037 of file LeBailFit.cpp.

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

Referenced by processInputBackground().

◆ parseBraggPeaksParametersTable()

void Mantid::CurveFitting::Algorithms::LeBailFit::parseBraggPeaksParametersTable ( )

private

Import Miller Indices (HKL)

Parse the reflections workspace to a list of reflections; Output --> mPeakHKLs It will NOT screen the peaks whether they are in the data range.

Definition at line 972 of file LeBailFit.cpp.

References Mantid::Kernel::Logger::error(), Mantid::API::Algorithm::g_log, Mantid::Kernel::Logger::information(), m_inputPeakInfoVec, and reflectionWS.

Referenced by exec().

◆ parseInstrumentParametersTable()

void Mantid::CurveFitting::Algorithms::LeBailFit::parseInstrumentParametersTable ( )

private

Import peak parameters.

Parse the input TableWorkspace to some maps for easy access Output : m_functionParameters.

Definition at line 814 of file LeBailFit.cpp.

Referenced by exec().

◆ processInputBackground()

void Mantid::CurveFitting::Algorithms::LeBailFit::processInputBackground ( )

private

Process and calculate input background.

Process input background properties and do the calculation upon it and also calculate the input data with (input) background reduced.

Definition at line 327 of file LeBailFit.cpp.

References Mantid::API::Algorithm::g_log, Mantid::API::Algorithm::getProperty(), Mantid::API::Algorithm::getPropertyValue(), Mantid::Kernel::Logger::information(), m_backgroundParameterNames, m_backgroundParameters, m_backgroundType, m_bkgdorder, m_endX, m_startX, parseBackgroundTableWorkspace(), and Mantid::Kernel::Logger::warning().

Referenced by exec().

◆ processInputProperties()

void Mantid::CurveFitting::Algorithms::LeBailFit::processInputProperties ( )

private

Process input properties.

Process input properties to class variables and do some initial check.

Definition at line 729 of file LeBailFit.cpp.

References BACKGROUNDPROCESS, CALCULATION, cropWorkspace(), Mantid::Kernel::Logger::error(), FIT, Mantid::API::Algorithm::g_log, Mantid::API::Algorithm::getProperty(), Mantid::API::Algorithm::getPropertyValue(), m_dampingFactor, m_dataWS, m_endX, m_fitMode, m_indicatePeakHeight, m_minimumPeakHeight, m_numMinimizeSteps, m_peakCentreTol, m_peakType, m_startX, m_tolerateInputDupHKL2Peaks, m_wsIndex, mMinimizer, MONTECARLO, mPeakRadius, parameterWS, and reflectionWS.

Referenced by exec().

◆ proposeNewBackgroundValues()

void Mantid::CurveFitting::Algorithms::LeBailFit::proposeNewBackgroundValues ( )

private

Propose new background parameters.

Definition at line 620 of file LeBailFit.cpp.

References Mantid::API::Algorithm::g_log, Mantid::Kernel::Logger::information(), m_backgroundFunction, m_bkgdParameterStepVec, m_numberBkgdParameters, and m_roundBkgd.

Referenced by execRefineBackground().

◆ proposeNewValues()

bool Mantid::CurveFitting::Algorithms::LeBailFit::proposeNewValues	(	const std::vector< std::string > &	mcgroup,
		Kernel::Rfactor	r,
		std::map< std::string, Parameter > &	curparammap,
		std::map< std::string, Parameter > &	newparammap,
		bool	prevBetterRwp
	)

private

Propose new parameters.

Parameters

mcgroup	monte carlo group
r	R factor (Rp, Rwp)
curparammap	current map of Parameters whose values are used for propose new values
newparammap	map of Parameters hold new values
prevBetterRwp	boolean. true if previously proposed value resulted in a better Rwp

Return: Boolean to indicate whether there is any parameter that have proposed new values in this group

Definition at line 1929 of file LeBailFit.cpp.

Referenced by doMarkovChain().

◆ recoverBackgroundParameters()

void Mantid::CurveFitting::Algorithms::LeBailFit::recoverBackgroundParameters ( const std::vector< double > & bkgdparamvec )

private

Restore/recover the buffered background parameters to m_background function.

Parameters

bkgdparamvec :: vector holding the background parameters whose order is same in background function

Definition at line 612 of file LeBailFit.cpp.

References m_backgroundFunction, and m_numberBkgdParameters.

Referenced by execRefineBackground().

◆ seeAlso()

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

inlineoverridevirtual

Function to return all of the seeAlso (these are not validated) algorithms related to this algorithm.A default implementation is provided.

Reimplemented from Mantid::API::Algorithm.

Definition at line 76 of file LeBailFit.h.

◆ setupBuiltInRandomWalkStrategy()

void Mantid::CurveFitting::Algorithms::LeBailFit::setupBuiltInRandomWalkStrategy ( )

private

Set up Monte Carlo random walk strategy.

Definition at line 1650 of file LeBailFit.cpp.

References addParameterToMCMinimize(), Mantid::API::Algorithm::g_log, Mantid::Kernel::Logger::information(), m_funcParameters, m_MCGroups, m_numMCGroups, and Mantid::Kernel::Logger::notice().

Referenced by execRandomWalkMinimizer().

◆ setupRandomWalkStrategyFromTable()

void Mantid::CurveFitting::Algorithms::LeBailFit::setupRandomWalkStrategyFromTable ( const DataObjects::TableWorkspace_sptr & tablews )

private

Set up Monte Carlo random walk strategy.

Parameters

tablews :: TableWorkspace containing the Monte Carlo setup

Definition at line 1600 of file LeBailFit.cpp.

References Mantid::API::Algorithm::g_log, Mantid::Kernel::Logger::information(), m_funcParameters, m_MCGroups, and m_numMCGroups.

Referenced by execRandomWalkMinimizer().

◆ storeBackgroundParameters()

void Mantid::CurveFitting::Algorithms::LeBailFit::storeBackgroundParameters ( std::vector< double > & bkgdparamvec )

private

Store/buffer current background parameters.

Parameters

bkgdparamvec :: vector to save the background parameters whose order is same in background function

Definition at line 602 of file LeBailFit.cpp.

References m_backgroundFunction, and m_numberBkgdParameters.

Referenced by execRefineBackground().

◆ summary()

const std::string Mantid::CurveFitting::Algorithms::LeBailFit::summary ( ) const

inlineoverridevirtual

Summary of algorithms purpose.

Implements Mantid::API::Algorithm.

Definition at line 72 of file LeBailFit.h.

◆ version()

int Mantid::CurveFitting::Algorithms::LeBailFit::version ( ) const

inlineoverridevirtual

Algorithm's version for identification overriding a virtual method.

Implements Mantid::API::Algorithm.

Definition at line 75 of file LeBailFit.h.

Member Data Documentation

◆ m_backgroundFunction

Functions::BackgroundFunction_sptr Mantid::CurveFitting::Algorithms::LeBailFit::m_backgroundFunction

private

Background function.

Definition at line 203 of file LeBailFit.h.

Referenced by execRefineBackground(), proposeNewBackgroundValues(), recoverBackgroundParameters(), and storeBackgroundParameters().

◆ m_backgroundParameterNames

std::vector<std::string> Mantid::CurveFitting::Algorithms::LeBailFit::m_backgroundParameterNames

private

Definition at line 222 of file LeBailFit.h.

Referenced by createLeBailFunction(), and processInputBackground().

◆ m_backgroundParameters

std::vector<double> Mantid::CurveFitting::Algorithms::LeBailFit::m_backgroundParameters

private

Background polynomials.

Definition at line 221 of file LeBailFit.h.

Referenced by createLeBailFunction(), and processInputBackground().

◆ m_backgroundType

std::string Mantid::CurveFitting::Algorithms::LeBailFit::m_backgroundType

private

Background type.

Definition at line 218 of file LeBailFit.h.

Referenced by createLeBailFunction(), and processInputBackground().

◆ m_bestBackgroundData

std::vector<double> Mantid::CurveFitting::Algorithms::LeBailFit::m_bestBackgroundData

private

Definition at line 254 of file LeBailFit.h.

Referenced by bookKeepBestMCResult().

◆ m_bestBkgdParams

std::vector<double> Mantid::CurveFitting::Algorithms::LeBailFit::m_bestBkgdParams

private

Definition at line 281 of file LeBailFit.h.

Referenced by execRefineBackground().

◆ m_bestMCStep

size_t Mantid::CurveFitting::Algorithms::LeBailFit::m_bestMCStep

private

Definition at line 255 of file LeBailFit.h.

Referenced by bookKeepBestMCResult(), and doMarkovChain().

◆ m_bestParameters

std::map<std::string, Parameter> Mantid::CurveFitting::Algorithms::LeBailFit::m_bestParameters

private

Definition at line 253 of file LeBailFit.h.

Referenced by bookKeepBestMCResult(), doMarkovChain(), and execRandomWalkMinimizer().

◆ m_bestRp

double Mantid::CurveFitting::Algorithms::LeBailFit::m_bestRp

private

Definition at line 251 of file LeBailFit.h.

Referenced by bookKeepBestMCResult(), and doMarkovChain().

◆ m_bestRwp

double Mantid::CurveFitting::Algorithms::LeBailFit::m_bestRwp

private

Definition at line 250 of file LeBailFit.h.

Referenced by bookKeepBestMCResult(), doMarkovChain(), and execRandomWalkMinimizer().

◆ m_bkgdorder

unsigned int Mantid::CurveFitting::Algorithms::LeBailFit::m_bkgdorder

private

Definition at line 223 of file LeBailFit.h.

Referenced by createLeBailFunction(), and processInputBackground().

◆ m_bkgdParameterBuffer

std::vector<double> Mantid::CurveFitting::Algorithms::LeBailFit::m_bkgdParameterBuffer

private

Definition at line 280 of file LeBailFit.h.

Referenced by execRefineBackground().

◆ m_bkgdParameterNames

std::vector<std::string> Mantid::CurveFitting::Algorithms::LeBailFit::m_bkgdParameterNames

private

Definition at line 278 of file LeBailFit.h.

Referenced by execRefineBackground().

◆ m_bkgdParameterStepVec

std::vector<double> Mantid::CurveFitting::Algorithms::LeBailFit::m_bkgdParameterStepVec

private

Definition at line 283 of file LeBailFit.h.

Referenced by execRefineBackground(), and proposeNewBackgroundValues().

◆ m_dampingFactor

double Mantid::CurveFitting::Algorithms::LeBailFit::m_dampingFactor

private

Damping factor.

Definition at line 235 of file LeBailFit.h.

Referenced by processInputProperties(), and proposeNewValues().

◆ m_dataWS

API::MatrixWorkspace_sptr Mantid::CurveFitting::Algorithms::LeBailFit::m_dataWS

private

Instance data.

Definition at line 190 of file LeBailFit.h.

Referenced by calculateDiffractionPattern(), createLeBailFunction(), createOutputDataWorkspace(), execPatternCalculation(), execRandomWalkMinimizer(), execRefineBackground(), and processInputProperties().

◆ m_endX

double Mantid::CurveFitting::Algorithms::LeBailFit::m_endX

private

Definition at line 197 of file LeBailFit.h.

Referenced by createLeBailFunction(), processInputBackground(), and processInputProperties().

◆ m_fitMode

FunctionMode Mantid::CurveFitting::Algorithms::LeBailFit::m_fitMode

private

Fit mode.

Definition at line 242 of file LeBailFit.h.

Referenced by createOutputDataWorkspace(), exec(), exportInstrumentParameterToTable(), and processInputProperties().

◆ m_funcParameters

std::map<std::string, Parameter> Mantid::CurveFitting::Algorithms::LeBailFit::m_funcParameters

private

Function parameters updated by fit.

Definition at line 206 of file LeBailFit.h.

Referenced by addParameterToMCMinimize(), createLeBailFunction(), exec(), execPatternCalculation(), execRefineBackground(), parseInstrumentParametersTable(), setupBuiltInRandomWalkStrategy(), and setupRandomWalkStrategyFromTable().

◆ m_indicatePeakHeight

double Mantid::CurveFitting::Algorithms::LeBailFit::m_indicatePeakHeight

private

Definition at line 244 of file LeBailFit.h.

Referenced by processInputProperties().

◆ m_inputParameterPhysical

bool Mantid::CurveFitting::Algorithms::LeBailFit::m_inputParameterPhysical

private

Flag to show whether the input profile parameters are physical to all peaks.

Definition at line 239 of file LeBailFit.h.

Referenced by exec(), and exportInstrumentParameterToTable().

◆ m_inputPeakInfoVec

std::vector<std::pair<std::vector<int>, double> > Mantid::CurveFitting::Algorithms::LeBailFit::m_inputPeakInfoVec

private

Input Bragg peak information for future processing;.

Definition at line 200 of file LeBailFit.h.

Referenced by createLeBailFunction(), and parseBraggPeaksParametersTable().

◆ m_lebailCalChi2

double Mantid::CurveFitting::Algorithms::LeBailFit::m_lebailCalChi2

private

Definition at line 230 of file LeBailFit.h.

Referenced by exec(), and exportInstrumentParameterToTable().

◆ m_lebailFitChi2

double Mantid::CurveFitting::Algorithms::LeBailFit::m_lebailFitChi2

private

Fit Chi^2.

Definition at line 229 of file LeBailFit.h.

Referenced by exec(), and exportInstrumentParameterToTable().

◆ m_lebailFunction

LeBailFunction_sptr Mantid::CurveFitting::Algorithms::LeBailFit::m_lebailFunction

private

Le Bail Function (Composite)

Definition at line 187 of file LeBailFit.h.

Referenced by calculateDiffractionPattern(), createLeBailFunction(), createOutputDataWorkspace(), doMarkovChain(), exec(), execPatternCalculation(), execRandomWalkMinimizer(), execRefineBackground(), and exportBraggPeakParameterToTable().

◆ m_MCGroups

std::map<int, std::vector<std::string> > Mantid::CurveFitting::Algorithms::LeBailFit::m_MCGroups

private

Definition at line 247 of file LeBailFit.h.

Referenced by doMarkovChain(), setupBuiltInRandomWalkStrategy(), and setupRandomWalkStrategyFromTable().

◆ m_minimumPeakHeight

double Mantid::CurveFitting::Algorithms::LeBailFit::m_minimumPeakHeight

private

Minimum height of a peak to be counted in smoothing background.

Definition at line 271 of file LeBailFit.h.

Referenced by processInputProperties().

◆ m_numberBkgdParameters

size_t Mantid::CurveFitting::Algorithms::LeBailFit::m_numberBkgdParameters

private

Definition at line 279 of file LeBailFit.h.

Referenced by execRefineBackground(), proposeNewBackgroundValues(), recoverBackgroundParameters(), and storeBackgroundParameters().

◆ m_numMCGroups

size_t Mantid::CurveFitting::Algorithms::LeBailFit::m_numMCGroups

private

Definition at line 248 of file LeBailFit.h.

Referenced by doMarkovChain(), setupBuiltInRandomWalkStrategy(), and setupRandomWalkStrategyFromTable().

◆ m_numMinimizeSteps

size_t Mantid::CurveFitting::Algorithms::LeBailFit::m_numMinimizeSteps

private

Number of minimization steps. For both MC and regular.

Definition at line 258 of file LeBailFit.h.

Referenced by exec(), execRefineBackground(), and processInputProperties().

◆ m_origFuncParameters

std::map<std::string, double> Mantid::CurveFitting::Algorithms::LeBailFit::m_origFuncParameters

private

Input function parameters that are stored for reference.

Definition at line 208 of file LeBailFit.h.

Referenced by exportInstrumentParameterToTable(), and parseInstrumentParametersTable().

◆ m_outputWS

DataObjects::Workspace2D_sptr Mantid::CurveFitting::Algorithms::LeBailFit::m_outputWS

private

Definition at line 191 of file LeBailFit.h.

Referenced by createOutputDataWorkspace(), exec(), execPatternCalculation(), execRandomWalkMinimizer(), and execRefineBackground().

◆ m_peakCentreTol

double Mantid::CurveFitting::Algorithms::LeBailFit::m_peakCentreTol

private

Definition at line 285 of file LeBailFit.h.

Referenced by createLeBailFunction(), and processInputProperties().

◆ m_peakType

std::string Mantid::CurveFitting::Algorithms::LeBailFit::m_peakType

private

============================= =========================== ///

Definition at line 215 of file LeBailFit.h.

Referenced by createLeBailFunction(), and processInputProperties().

◆ m_roundBkgd

int Mantid::CurveFitting::Algorithms::LeBailFit::m_roundBkgd

private

Definition at line 282 of file LeBailFit.h.

Referenced by execRefineBackground(), and proposeNewBackgroundValues().

◆ m_startX

double Mantid::CurveFitting::Algorithms::LeBailFit::m_startX

private

Definition at line 197 of file LeBailFit.h.

Referenced by createLeBailFunction(), processInputBackground(), and processInputProperties().

◆ m_Temperature

double Mantid::CurveFitting::Algorithms::LeBailFit::m_Temperature

private

Monte Carlo temperature.

Definition at line 261 of file LeBailFit.h.

Referenced by acceptOrDeny(), doMarkovChain(), and execRandomWalkMinimizer().

◆ m_tolerateInputDupHKL2Peaks

bool Mantid::CurveFitting::Algorithms::LeBailFit::m_tolerateInputDupHKL2Peaks

private

Flag to allow peaks with duplicated (HKL)^2 in input .hkl file.

Definition at line 274 of file LeBailFit.h.

Referenced by processInputProperties().

◆ m_useAnnealing

bool Mantid::CurveFitting::Algorithms::LeBailFit::m_useAnnealing

private

Flag to use Annealing Simulation (i.e., use automatic adjusted temperature)

Definition at line 265 of file LeBailFit.h.

Referenced by doMarkovChain(), and execRandomWalkMinimizer().

◆

enum { ... } Mantid::CurveFitting::Algorithms::LeBailFit::m_walkStyle

Monte Carlo algorithm.

Referenced by execRandomWalkMinimizer(), and proposeNewValues().

◆ m_wsIndex

size_t Mantid::CurveFitting::Algorithms::LeBailFit::m_wsIndex

private

Definition at line 195 of file LeBailFit.h.

Referenced by calculateDiffractionPattern(), createLeBailFunction(), createOutputDataWorkspace(), execPatternCalculation(), execRandomWalkMinimizer(), execRefineBackground(), and processInputProperties().

◆ mMinimizer

std::string Mantid::CurveFitting::Algorithms::LeBailFit::mMinimizer

private

Minimizer.

Definition at line 233 of file LeBailFit.h.

Referenced by processInputProperties().

◆ mPeakRadius

int Mantid::CurveFitting::Algorithms::LeBailFit::mPeakRadius

private

Peak Radius.

Definition at line 226 of file LeBailFit.h.

Referenced by processInputProperties().

◆ parameterWS

DataObjects::TableWorkspace_sptr Mantid::CurveFitting::Algorithms::LeBailFit::parameterWS

private

Definition at line 192 of file LeBailFit.h.

Referenced by parseInstrumentParametersTable(), and processInputProperties().

◆ reflectionWS

DataObjects::TableWorkspace_sptr Mantid::CurveFitting::Algorithms::LeBailFit::reflectionWS

private

Definition at line 193 of file LeBailFit.h.

Referenced by parseBraggPeaksParametersTable(), and processInputProperties().

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

Framework/CurveFitting/inc/MantidCurveFitting/Algorithms/LeBailFit.h
Framework/CurveFitting/src/Algorithms/LeBailFit.cpp

Public Types

Public Member Functions

Private Types

Private Member Functions

Private Attributes

Additional Inherited Members

Detailed Description

Member Enumeration Documentation

◆ anonymous enum

◆ FunctionMode

Constructor & Destructor Documentation

◆ LeBailFit()

Member Function Documentation

◆ acceptOrDeny()

◆ addParameterToMCMinimize()

◆ applyParameterValues()

◆ bookKeepBestMCResult()

◆ calculateDiffractionPattern()

◆ calculatePeaksIntensities()

◆ category()

◆ convertToDoubleMap()

◆ createLeBailFunction()

◆ createOutputDataWorkspace()

◆ cropWorkspace()

◆ doMarkovChain()

◆ exec()

◆ execPatternCalculation()

◆ execRandomWalkMinimizer()

◆ execRefineBackground()

◆ exportBraggPeakParameterToTable()

◆ exportInstrumentParameterToTable()

◆ init()

◆ limitProposedValueInBound()

◆ name()

◆ parseBackgroundTableWorkspace()

◆ parseBraggPeaksParametersTable()

◆ parseInstrumentParametersTable()

◆ processInputBackground()

◆ processInputProperties()

◆ proposeNewBackgroundValues()

◆ proposeNewValues()

◆ recoverBackgroundParameters()

◆ seeAlso()

◆ setupBuiltInRandomWalkStrategy()

◆ setupRandomWalkStrategyFromTable()

◆ storeBackgroundParameters()

◆ summary()

◆ version()

Member Data Documentation

◆ m_backgroundFunction

◆ m_backgroundParameterNames

◆ m_backgroundParameters

◆ m_backgroundType

◆ m_bestBackgroundData

◆ m_bestBkgdParams

◆ m_bestMCStep

◆ m_bestParameters

◆ m_bestRp

◆ m_bestRwp

◆ m_bkgdorder

◆ m_bkgdParameterBuffer

◆ m_bkgdParameterNames

◆ m_bkgdParameterStepVec

◆ m_dampingFactor

◆ m_dataWS

◆ m_endX

◆ m_fitMode

◆ m_funcParameters

◆ m_indicatePeakHeight

◆ m_inputParameterPhysical

◆ m_inputPeakInfoVec

◆ m_lebailCalChi2

◆ m_lebailFitChi2

◆ m_lebailFunction

◆ m_MCGroups

◆ m_minimumPeakHeight

◆ m_numberBkgdParameters

◆ m_numMCGroups

◆ m_numMinimizeSteps

◆ m_origFuncParameters