RefinePowderInstrumentParameters : Algorithm to refine instrument geometry parameters only. More...

#include <RefinePowderInstrumentParameters.h>

Inheritance diagram for Mantid::CurveFitting::Algorithms::RefinePowderInstrumentParameters:

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

const std::string	name () const override
	Algorithm's name for identification overriding a virtual method. More...

	RefinePowderInstrumentParameters ()
	Constructor. 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::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

Public Member Functions inherited from Mantid::API::DeprecatedAlgorithm
	DeprecatedAlgorithm ()
	Does nothing other than make the compiler happy. More...

void	deprecatedDate (const std::string &)
	The date the algorithm was deprecated on. More...

std::string	deprecationMsg (const IAlgorithm *)
	This merely prints the deprecation error for people to see. More...

void	useAlgorithm (const std::string &, const int version=-1)
	The algorithm to use instead of this one. More...

virtual	~DeprecatedAlgorithm ()
	Does nothing other than make the compiler happy. More...

Private Member Functions
double	calculateD2TOFFunction (const API::IFunction_sptr &func, const API::FunctionDomain1DVector &domain, API::FunctionValues &values, const Mantid::HistogramData::HistogramY &rawY, const Mantid::HistogramData::HistogramE &rawE)
	Calculate the value and chi2. More...

double	calculateFunctionStatistic (const API::IFunction_sptr &func, const API::MatrixWorkspace_sptr &dataws, size_t workspaceindex)
	Calculate function's statistic. More...

void	calculateThermalNeutronSpecial (const API::IFunction_sptr &m_Function, const Mantid::HistogramData::HistogramX &xVals, std::vector< double > &vec_n)
	Calculate d-space value from peak's miller index for thermal neutron. More...

void	doParameterSpaceRandomWalk (std::vector< std::string > parnames, std::vector< double > lowerbounds, std::vector< double > upperbounds, std::vector< double > stepsizes, size_t maxsteps, double stepsizescalefactor, bool fit2)
	Core Monte Carlo random walk on parameter-space. More...

void	exec () override
	Main execution. More...

bool	fitFunction (const API::IFunction_sptr &func, double &gslchi2)
	Fit function to data. More...

void	fitInstrumentParameters ()
	Fit instrument geometry parameters by ThermalNeutronDtoTOFFunction. More...

DataObjects::TableWorkspace_sptr	genMCResultTable ()
	Generate an output table workspace for N best fitting result. More...

DataObjects::TableWorkspace_sptr	genOutputInstrumentParameterTable ()
	Generate (output) table worksspace for instrument parameters. More...

void	genPeakCentersWorkspace (bool montecarlo, size_t numbestfit)
	Generate (output) workspace of peak centers. More...

void	genPeaksFromTable (const DataObjects::TableWorkspace_sptr &peakparamws)
	Generate peaks from table (workspace) More...

void	getD2TOFFuncParamNames (std::vector< std::string > &parnames)
	Get the names of the parameters of D-TOF conversion function. More...

void	importMonteCarloParametersFromTable (const DataObjects::TableWorkspace_sptr &tablews, const std::vector< std::string > &parameternames, std::vector< double > &stepsizes, std::vector< double > &lowerbounds, std::vector< double > &upperbounds)
	Import the Monte Carlo related parameters from table. More...

void	importParametersFromTable (const DataObjects::TableWorkspace_sptr &parameterWS, std::map< std::string, double > &parameters)
	Import instrument parameter from table (workspace) More...

void	init () override
	Parameter declaration. More...

std::string	parseFitParameterWorkspace (API::ITableWorkspace_sptr paramws)
	Parse Fit() output parameter workspace. More...

std::string	parseFitResult (API::IAlgorithm_sptr fitalg, double &chi2)
	Parse the fitting result. More...

void	refineInstrumentParametersMC (const DataObjects::TableWorkspace_sptr &parameterWS, bool fit2=false)
	Set up and run a monte carlo simulation to refine the peak parameters. More...

Private Attributes
std::vector< std::pair< double, double > >	m_BestFitChi2s
	N sets of the homemade chi2 and gsl chi2. More...

std::vector< std::pair< double, std::vector< double > > >	m_BestFitParameters
	N sets of the peak parameter values for the best N chi2 for MC. More...

double	m_BestGSLChi2
	Best Chi2 ever. More...

std::vector< std::pair< double, std::vector< double > > >	m_BestMCParameters
	N sets of the peak parameter values for the best N chi2 for MC. More...

DataObjects::Workspace2D_sptr	m_dataWS
	Output Workspace containing the dspacing ~ TOF peak positions. More...

std::map< std::string, double >	m_FuncParameters
	Map for function (instrument parameter) More...

Functions::ThermalNeutronDtoTOFFunction_sptr	m_Function
	Modelling function. More...

size_t	m_MaxNumberStoredParameters
	Maximum number of data stored. More...

size_t	m_MinNumFittedPeaks
	Minimum number of fitted peaks for refinement. More...

double	m_MinSigma
	Minimum allowed sigma of a peak. More...

std::map< std::string, double >	m_OrigParameters
	Map to store the original (input) parameters. More...

std::map< std::vector< int >, double >	m_PeakErrors
	Map for all peaks' error (fitted vs. experimental): [HKL]: Chi^2. More...

std::vector< std::string >	m_PeakFunctionParameterNames
	Peak function parameter names. More...

std::map< std::vector< int >, Functions::BackToBackExponential_sptr >	m_Peaks
	Map for all peaks to fit individually. 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

RefinePowderInstrumentParameters : Algorithm to refine instrument geometry parameters only.

This algorithm is the second part of the algorithm suite. It must use the output from FitPowderDiffPeaks() as the inputs.

[ASSUMPTIONS]

CYRSTAL LATTICE IS CORRECT! AS FOR FITTING INSTRUMENT PARAMETER, IT IS A GIVEN VALUE.

Definition at line 41 of file RefinePowderInstrumentParameters.h.

Constructor & Destructor Documentation

◆ RefinePowderInstrumentParameters()

Mantid::CurveFitting::Algorithms::RefinePowderInstrumentParameters::RefinePowderInstrumentParameters ( )

Constructor.

Definition at line 59 of file RefinePowderInstrumentParameters.cpp.

Member Function Documentation

◆ calculateD2TOFFunction()

double Mantid::CurveFitting::Algorithms::RefinePowderInstrumentParameters::calculateD2TOFFunction	(	const API::IFunction_sptr &	func,
		const API::FunctionDomain1DVector &	domain,
		API::FunctionValues &	values,
		const Mantid::HistogramData::HistogramY &	rawY,
		const Mantid::HistogramData::HistogramE &	rawE
	)

private

Calculate the value and chi2.

Calculate the function.

Definition at line 713 of file RefinePowderInstrumentParameters.cpp.

References Mantid::API::FunctionValues::size(), and Mantid::API::FunctionDomain1D::size().

Referenced by doParameterSpaceRandomWalk(), fitInstrumentParameters(), and refineInstrumentParametersMC().

◆ calculateFunctionStatistic()

double Mantid::CurveFitting::Algorithms::RefinePowderInstrumentParameters::calculateFunctionStatistic	(	const API::IFunction_sptr &	func,
		const API::MatrixWorkspace_sptr &	dataws,
		size_t	workspaceindex
	)

private

Calculate function's statistic.

Definition at line 380 of file RefinePowderInstrumentParameters.cpp.

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

Referenced by doParameterSpaceRandomWalk(), and fitInstrumentParameters().

◆ calculateThermalNeutronSpecial()

void Mantid::CurveFitting::Algorithms::RefinePowderInstrumentParameters::calculateThermalNeutronSpecial	(	const API::IFunction_sptr &	m_Function,
		const Mantid::HistogramData::HistogramX &	xVals,
		std::vector< double > &	vec_n
	)

private

Calculate d-space value from peak's miller index for thermal neutron.

Calculate thermal neutron's d-spacing double RefinePowderInstrumentParameters::calculateDspaceValue(std::vector<int> hkl, double lattice) { FIXME It only works for the assumption that the lattice is cubical double h = static_cast<double>(hkl[0]); double k = static_cast<double>(hkl[1]); double l = static_cast<double>(hkl[2]);.

Calculate value n for thermal neutron peak profile

double d = lattice/sqrt(h*h+k*k+l*l);

return d; } Calculate value n for thermal neutron peak profile

Definition at line 977 of file RefinePowderInstrumentParameters.cpp.

References Mantid::API::Algorithm::g_log, m_Function, n, and Mantid::Kernel::Logger::warning().

Referenced by refineInstrumentParametersMC().

◆ category()

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

inlineoverridevirtual

Algorithm's category for identification overriding a virtual method.

Reimplemented from Mantid::API::Algorithm.

Definition at line 55 of file RefinePowderInstrumentParameters.h.

◆ doParameterSpaceRandomWalk()

void Mantid::CurveFitting::Algorithms::RefinePowderInstrumentParameters::doParameterSpaceRandomWalk	(	std::vector< std::string >	parnames,
		std::vector< double >	lowerbounds,
		std::vector< double >	upperbounds,
		std::vector< double >	stepsizes,
		size_t	maxsteps,
		double	stepsizescalefactor,
		bool	fit2
	)

private

Core Monte Carlo random walk on parameter-space.

Core Monte Carlo random walk on parameter-space Arguments.

fit2: boolean. if True,then do Simplex fit for each step

Definition at line 486 of file RefinePowderInstrumentParameters.cpp.

References calculateD2TOFFunction(), calculateFunctionStatistic(), Mantid::Kernel::Logger::debug(), Mantid::Kernel::Logger::error(), fitFunction(), Mantid::API::Algorithm::g_log, Mantid::API::Algorithm::getProperty(), m_BestFitChi2s, m_BestFitParameters, m_BestGSLChi2, m_BestMCParameters, m_dataWS, m_FuncParameters, m_Function, m_MaxNumberStoredParameters, name(), Mantid::Kernel::Logger::notice(), and Mantid::Geometry::X.

Referenced by refineInstrumentParametersMC().

◆ exec()

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

overrideprivatevirtual

◆ fitFunction()

bool Mantid::CurveFitting::Algorithms::RefinePowderInstrumentParameters::fitFunction	(	const API::IFunction_sptr &	func,
		double &	gslchi2
	)

private

Fit function to data.

Definition at line 350 of file RefinePowderInstrumentParameters.cpp.

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

Referenced by doParameterSpaceRandomWalk().

◆ fitInstrumentParameters()

void Mantid::CurveFitting::Algorithms::RefinePowderInstrumentParameters::fitInstrumentParameters ( )

private

Fit instrument geometry parameters by ThermalNeutronDtoTOFFunction.

Fit instrument parameters.

It is a straight forward fitting to

Definition at line 203 of file RefinePowderInstrumentParameters.cpp.

References calculateD2TOFFunction(), calculateFunctionStatistic(), Mantid::API::Algorithm::createChildAlgorithm(), Mantid::Kernel::Logger::debug(), Mantid::Kernel::Logger::error(), Mantid::API::Algorithm::g_log, Mantid::API::Algorithm::getProperty(), Mantid::Kernel::getZscore(), Mantid::Kernel::Logger::information(), m_dataWS, m_FuncParameters, m_Function, m_OrigParameters, Mantid::API::FunctionDomain1D::size(), Mantid::Geometry::X, and Mantid::Geometry::Y.

Referenced by exec().

◆ genMCResultTable()

DataObjects::TableWorkspace_sptr Mantid::CurveFitting::Algorithms::RefinePowderInstrumentParameters::genMCResultTable ( )

private

Generate an output table workspace for N best fitting result.

Generate a Monte Carlo result table containing the N best results Column: chi2, parameter1, parameter2, ... ...

Definition at line 1091 of file RefinePowderInstrumentParameters.cpp.

References m_BestFitChi2s, m_BestFitParameters, and m_PeakFunctionParameterNames.

Referenced by exec().

◆ genOutputInstrumentParameterTable()

DataObjects::TableWorkspace_sptr Mantid::CurveFitting::Algorithms::RefinePowderInstrumentParameters::genOutputInstrumentParameterTable ( )

private

Generate (output) table worksspace for instrument parameters.

Generate an output table workspace containing the fitted instrument parameters.

Requirement (1): The output table workspace should be usable by Le Bail Fitting

Definition at line 1121 of file RefinePowderInstrumentParameters.cpp.

References m_FuncParameters.

Referenced by exec().

◆ genPeakCentersWorkspace()

void Mantid::CurveFitting::Algorithms::RefinePowderInstrumentParameters::genPeakCentersWorkspace	(	bool	montecarlo,
		size_t	numbestfit
	)

private

Generate (output) workspace of peak centers.

Get peak positions from peak functions Arguments: Output: outWS 1 spectrum .

dspacing - peak center

Definition at line 1003 of file RefinePowderInstrumentParameters.cpp.

References Mantid::DataObjects::create(), Mantid::Geometry::UnitCell::d(), Mantid::Kernel::Logger::error(), Mantid::API::Algorithm::g_log, Mantid::API::Algorithm::getProperty(), height, Mantid::Kernel::Logger::information(), Mantid::Kernel::SingletonHolder< T >::Instance(), m_dataWS, m_FuncParameters, m_MinSigma, m_Peaks, and sigma.

Referenced by exec().

◆ genPeaksFromTable()

void Mantid::CurveFitting::Algorithms::RefinePowderInstrumentParameters::genPeaksFromTable ( const DataObjects::TableWorkspace_sptr & peakparamws )

private

Generate peaks from table (workspace)

Genearte peaks from input workspace m_Peaks are stored in a map.

(HKL) is the key

Definition at line 747 of file RefinePowderInstrumentParameters.cpp.

References Mantid::Kernel::Logger::error(), Mantid::API::Algorithm::g_log, height, Mantid::Kernel::Logger::information(), m_PeakErrors, m_Peaks, and sigma.

Referenced by exec().

◆ getD2TOFFuncParamNames()

void Mantid::CurveFitting::Algorithms::RefinePowderInstrumentParameters::getD2TOFFuncParamNames ( std::vector< std::string > & parnames )

private

Get the names of the parameters of D-TOF conversion function.

Definition at line 699 of file RefinePowderInstrumentParameters.cpp.

References m_Function.

Referenced by refineInstrumentParametersMC().

◆ importMonteCarloParametersFromTable()

void Mantid::CurveFitting::Algorithms::RefinePowderInstrumentParameters::importMonteCarloParametersFromTable	(	const DataObjects::TableWorkspace_sptr &	tablews,
		const std::vector< std::string > &	parameternames,
		std::vector< double > &	stepsizes,
		std::vector< double > &	lowerbounds,
		std::vector< double > &	upperbounds
	)

private

Import the Monte Carlo related parameters from table.

Import the Monte Carlo related parameters from table Arguments.

Definition at line 870 of file RefinePowderInstrumentParameters.cpp.

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

Referenced by refineInstrumentParametersMC().

◆ importParametersFromTable()

void Mantid::CurveFitting::Algorithms::RefinePowderInstrumentParameters::importParametersFromTable	(	const DataObjects::TableWorkspace_sptr &	parameterWS,
		std::map< std::string, double > &	parameters
	)

private

Import instrument parameter from table (workspace)

Import TableWorkspace containing the instrument parameters for fitting the diffrotometer geometry parameters.

Definition at line 830 of file RefinePowderInstrumentParameters.cpp.

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

Referenced by exec().

◆ init()

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

overrideprivatevirtual

Parameter declaration.

Implements Mantid::API::Algorithm.

Definition at line 67 of file RefinePowderInstrumentParameters.cpp.

References Mantid::API::Algorithm::declareProperty(), Mantid::Kernel::Direction::InOut, Mantid::Kernel::Direction::Input, Mantid::API::PropertyMode::Optional, and Mantid::Kernel::Direction::Output.

◆ name()

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

inlineoverridevirtual

Algorithm's name for identification overriding a virtual method.

Implements Mantid::API::Algorithm.

Definition at line 47 of file RefinePowderInstrumentParameters.h.

Referenced by doParameterSpaceRandomWalk().

◆ parseFitParameterWorkspace()

std::string Mantid::CurveFitting::Algorithms::RefinePowderInstrumentParameters::parseFitParameterWorkspace ( API::ITableWorkspace_sptr paramws )

private

Parse Fit() output parameter workspace.

◆ parseFitResult()

std::string Mantid::CurveFitting::Algorithms::RefinePowderInstrumentParameters::parseFitResult	(	API::IAlgorithm_sptr	fitalg,
		double &	chi2
	)

private

Parse the fitting result.

◆ refineInstrumentParametersMC()

void Mantid::CurveFitting::Algorithms::RefinePowderInstrumentParameters::refineInstrumentParametersMC	(	const DataObjects::TableWorkspace_sptr &	parameterWS,
		bool	fit2 = `false`
	)

private

Set up and run a monte carlo simulation to refine the peak parameters.

Refine instrument parameters by Monte Carlo method.

Definition at line 418 of file RefinePowderInstrumentParameters.cpp.

References calculateD2TOFFunction(), calculateThermalNeutronSpecial(), doParameterSpaceRandomWalk(), Mantid::API::Algorithm::g_log, getD2TOFFuncParamNames(), Mantid::API::Algorithm::getProperty(), importMonteCarloParametersFromTable(), m_BestFitParameters, m_dataWS, m_Function, m_PeakFunctionParameterNames, Mantid::Kernel::Logger::notice(), Mantid::Geometry::X, and Mantid::Geometry::Y.

Referenced by exec().

◆ summary()

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

inlineoverridevirtual

Summary of algorithms purpose.

Implements Mantid::API::Algorithm.

Definition at line 49 of file RefinePowderInstrumentParameters.h.

◆ version()

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

inlineoverridevirtual

Algorithm's version for identification overriding a virtual method.

Implements Mantid::API::Algorithm.

Definition at line 52 of file RefinePowderInstrumentParameters.h.

Member Data Documentation

◆ m_BestFitChi2s

std::vector<std::pair<double, double> > Mantid::CurveFitting::Algorithms::RefinePowderInstrumentParameters::m_BestFitChi2s

private

N sets of the homemade chi2 and gsl chi2.

Definition at line 151 of file RefinePowderInstrumentParameters.h.

Referenced by doParameterSpaceRandomWalk(), and genMCResultTable().

◆ m_BestFitParameters

std::vector<std::pair<double, std::vector<double> > > Mantid::CurveFitting::Algorithms::RefinePowderInstrumentParameters::m_BestFitParameters

private

N sets of the peak parameter values for the best N chi2 for MC.

It is paired with mPeakFunctionParameterNames

Definition at line 149 of file RefinePowderInstrumentParameters.h.

Referenced by doParameterSpaceRandomWalk(), genMCResultTable(), and refineInstrumentParametersMC().

◆ m_BestGSLChi2

double Mantid::CurveFitting::Algorithms::RefinePowderInstrumentParameters::m_BestGSLChi2

private

Best Chi2 ever.

Definition at line 153 of file RefinePowderInstrumentParameters.h.

Referenced by doParameterSpaceRandomWalk().

◆ m_BestMCParameters

std::vector<std::pair<double, std::vector<double> > > Mantid::CurveFitting::Algorithms::RefinePowderInstrumentParameters::m_BestMCParameters

private

N sets of the peak parameter values for the best N chi2 for MC.

It is paired with mPeakFunctionParameterNames

Definition at line 146 of file RefinePowderInstrumentParameters.h.

Referenced by doParameterSpaceRandomWalk().

◆ m_dataWS

DataObjects::Workspace2D_sptr Mantid::CurveFitting::Algorithms::RefinePowderInstrumentParameters::m_dataWS

private

Output Workspace containing the dspacing ~ TOF peak positions.

Definition at line 129 of file RefinePowderInstrumentParameters.h.

Referenced by doParameterSpaceRandomWalk(), exec(), fitFunction(), fitInstrumentParameters(), genPeakCentersWorkspace(), and refineInstrumentParametersMC().

◆ m_FuncParameters

std::map<std::string, double> Mantid::CurveFitting::Algorithms::RefinePowderInstrumentParameters::m_FuncParameters

private

Map for function (instrument parameter)

Definition at line 138 of file RefinePowderInstrumentParameters.h.

Referenced by doParameterSpaceRandomWalk(), exec(), fitInstrumentParameters(), genOutputInstrumentParameterTable(), and genPeakCentersWorkspace().

◆ m_Function

Functions::ThermalNeutronDtoTOFFunction_sptr Mantid::CurveFitting::Algorithms::RefinePowderInstrumentParameters::m_Function

private

Modelling function.

Definition at line 165 of file RefinePowderInstrumentParameters.h.

Referenced by calculateThermalNeutronSpecial(), doParameterSpaceRandomWalk(), fitInstrumentParameters(), getD2TOFFuncParamNames(), and refineInstrumentParametersMC().

◆ m_MaxNumberStoredParameters

size_t Mantid::CurveFitting::Algorithms::RefinePowderInstrumentParameters::m_MaxNumberStoredParameters

private

Maximum number of data stored.

Definition at line 162 of file RefinePowderInstrumentParameters.h.

Referenced by doParameterSpaceRandomWalk(), and exec().

◆ m_MinNumFittedPeaks

size_t Mantid::CurveFitting::Algorithms::RefinePowderInstrumentParameters::m_MinNumFittedPeaks

private

Minimum number of fitted peaks for refinement.

Definition at line 159 of file RefinePowderInstrumentParameters.h.

Referenced by exec().

◆ m_MinSigma

double Mantid::CurveFitting::Algorithms::RefinePowderInstrumentParameters::m_MinSigma

private

Minimum allowed sigma of a peak.

Definition at line 156 of file RefinePowderInstrumentParameters.h.

Referenced by exec(), and genPeakCentersWorkspace().

◆ m_OrigParameters

std::map<std::string, double> Mantid::CurveFitting::Algorithms::RefinePowderInstrumentParameters::m_OrigParameters

private

Map to store the original (input) parameters.

Definition at line 140 of file RefinePowderInstrumentParameters.h.

Referenced by exec(), and fitInstrumentParameters().

◆ m_PeakErrors

std::map<std::vector<int>, double> Mantid::CurveFitting::Algorithms::RefinePowderInstrumentParameters::m_PeakErrors

private

Map for all peaks' error (fitted vs. experimental): [HKL]: Chi^2.

Definition at line 135 of file RefinePowderInstrumentParameters.h.

Referenced by genPeaksFromTable().

◆ m_PeakFunctionParameterNames

std::vector<std::string> Mantid::CurveFitting::Algorithms::RefinePowderInstrumentParameters::m_PeakFunctionParameterNames

private

Peak function parameter names.

Definition at line 143 of file RefinePowderInstrumentParameters.h.

Referenced by genMCResultTable(), and refineInstrumentParametersMC().

◆ m_Peaks

std::map<std::vector<int>, Functions::BackToBackExponential_sptr> Mantid::CurveFitting::Algorithms::RefinePowderInstrumentParameters::m_Peaks

private

Map for all peaks to fit individually.

Definition at line 132 of file RefinePowderInstrumentParameters.h.

Referenced by genPeakCentersWorkspace(), and genPeaksFromTable().

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

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

Public Member Functions

Private Member Functions

Private Attributes

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ RefinePowderInstrumentParameters()

Member Function Documentation

◆ calculateD2TOFFunction()

◆ calculateFunctionStatistic()

◆ calculateThermalNeutronSpecial()

◆ category()

◆ doParameterSpaceRandomWalk()

◆ exec()

◆ fitFunction()

◆ fitInstrumentParameters()

◆ genMCResultTable()

◆ genOutputInstrumentParameterTable()

◆ genPeakCentersWorkspace()

◆ genPeaksFromTable()

◆ getD2TOFFuncParamNames()

◆ importMonteCarloParametersFromTable()

◆ importParametersFromTable()

◆ init()

◆ name()

◆ parseFitParameterWorkspace()

◆ parseFitResult()

◆ refineInstrumentParametersMC()

◆ summary()

◆ version()

Member Data Documentation

◆ m_BestFitChi2s

◆ m_BestFitParameters

◆ m_BestGSLChi2

◆ m_BestMCParameters

◆ m_dataWS

◆ m_FuncParameters

◆ m_Function

◆ m_MaxNumberStoredParameters

◆ m_MinNumFittedPeaks

◆ m_MinSigma

◆ m_OrigParameters

◆ m_PeakErrors

◆ m_PeakFunctionParameterNames

◆ m_Peaks