RefinePowderInstrumentParameters3 : More...

#include <RefinePowderInstrumentParameters3.h>

Inheritance diagram for Mantid::CurveFitting::Algorithms::RefinePowderInstrumentParameters3:

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

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

	RefinePowderInstrumentParameters3 ()
	Constructor.

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

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

int	version () const override
	Algorithm's version for identification overriding a virtual method.

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

	Algorithm (const Algorithm &)=delete

Algorithm &	operator= (const Algorithm &)=delete

	~Algorithm () override
	Virtual destructor.

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

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

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

void	executeAsChildAlg () override
	Execute as a Child Algorithm.

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

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

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

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

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

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

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

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

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

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

bool	isRecordingHistoryForChild ()

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

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

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

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

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

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

void	cancel () override
	Raises the cancel flag.

bool	getCancel () const
	Returns the cancellation state.

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

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

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

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

int	getLoggingOffset () const override
	returns the logging priority offset

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

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

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

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

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

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

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

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

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

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

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

virtual bool	processGroups ()
	Process WorkspaceGroup inputs.

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

void	clear () override
	Clears all properties under management.

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

const std::string	workspaceMethodName () const override

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

const std::string	workspaceMethodInputProperty () const override

AlgorithmID	getAlgorithmID () const override
	Algorithm ID.

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

virtual	~IPropertyManager ()=default

Private Types
enum	{ FIT , MONTECARLO }
	Fit mode. More...

enum	{ CONSTANT , USEINPUT }
	Standard error mode. More...

Private Member Functions
bool	acceptOrDenyChange (double curchisq, double newchisq, double temperature)
	Determine whether the proposed value should be accepted or denied.

void	addOrReplace (std::map< std::string, Parameter > &parameters, const std::string &parname, double parvalue)
	Add a parameter to parameter map.

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

void	bookKeepMCResult (std::map< std::string, Parameter > parammap, double chisq, int istep, int igroup, std::map< std::string, Parameter > &bestparammap)
	Book keep the best fitting result.

double	calculateFunction (const std::map< std::string, Parameter > &parammap, std::vector< double > &vecY)
	Implement parameter values, calculate function and its chi square.

double	calculateFunctionError (const API::IFunction_sptr &function, const DataObjects::Workspace2D_sptr &dataws, int wsindex)
	Calculate Chi^2 of the a function with all parameters are fixed.

bool	doFitFunction (const API::IFunction_sptr &function, const DataObjects::Workspace2D_sptr &dataws, int wsindex, const std::string &minimizer, int numiters, double &chi2, std::string &fitstatus)
	Fit function (single step)

double	doSimulatedAnnealing (std::map< std::string, Parameter > inparammap)
	Do MC/simulated annealing to refine parameters.

void	exec () override
	Implement abstract Algorithm methods.

double	execFitParametersMC ()
	Refine instrument parameters by Monte Carlo/simulated annealing method.

double	execFitParametersNonMC ()
	Fit instrument parameters by non Monte Carlo algorithm.

double	fitFunction (const API::IFunction_sptr &function, const DataObjects::Workspace2D_sptr &dataws, int wsindex, bool powerfit)
	Fit function by non MC minimzer(s)

DataObjects::TableWorkspace_sptr	genOutputProfileTable (std::map< std::string, Parameter > parameters, double startchi2, double finalchi2)
	Construct an output TableWorkspace for refined peak profile parameters.

DataObjects::Workspace2D_sptr	genOutputWorkspace (const API::FunctionDomain1DVector &domain, const API::FunctionValues &rawvalues)
	Construct output.

void	init () override
	Implement abstract Algorithm methods.

void	parseTableWorkspace (const DataObjects::TableWorkspace_sptr &tablews, std::map< std::string, Parameter > &parammap)
	Parse table workspace to a map of Parameters.

void	parseTableWorkspaces ()
	Parse TableWorkspaces.

void	processInputProperties ()
	Process input properties.

void	proposeNewValues (const std::vector< std::string > &mcgroup, std::map< std::string, Parameter > &curparammap, std::map< std::string, Parameter > &newparammap, double currchisq)
	Propose new parameters.

void	setFunctionParameterFitSetups (const API::IFunction_sptr &function, std::map< std::string, Parameter > params)
	Set parameter fitting setup (boundary, fix or unfix) to function from Parameter map.

void	setFunctionParameterValues (const API::IFunction_sptr &function, std::map< std::string, Parameter > params)
	Set parameter values to function from Parameter map.

void	setupRandomWalkStrategy (std::map< std::string, Parameter > &parammap, std::vector< std::vector< std::string > > &mcgroups)
	Set up Monte Carlo random walk strategy.

void	updateFunctionParameterValues (API::IFunction_sptr function, std::map< std::string, Parameter > &params)
	Update parameter values to Parameter map from fuction map.

Private Attributes
double	m_bestChiSq
	Book keep for MC.

int	m_bestChiSqGroup

int	m_bestChiSqStep

double	m_dampingFactor
	Damping factor.

DataObjects::Workspace2D_sptr	m_dataWS
	Data workspace containg peak positions.

enum Mantid::CurveFitting::Algorithms::RefinePowderInstrumentParameters3:: { ... }	m_fitMode
	Fit mode.

int	m_numWalkSteps
	Monte Carlo random walk steps.

DataObjects::TableWorkspace_sptr	m_paramTable
	TableWorkspace containing peak parameters value and fit information.

Functions::ThermalNeutronDtoTOFFunction_sptr	m_positionFunc
	My function for peak positions.

std::map< std::string, Parameter >	m_profileParameters
	Data structure (map of Parameters) to hold parameters.

int	m_randomSeed
	Random seed.

enum Mantid::CurveFitting::Algorithms::RefinePowderInstrumentParameters3:: { ... }	m_stdMode
	Standard error mode.

int	m_wsIndex
	Workspace index of the peak positions.

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

Kernel::Logger	m_log
	Logger for this algorithm.

Kernel::Logger &	g_log

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

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

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

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

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

Detailed Description

RefinePowderInstrumentParameters3 :

Definition at line 25 of file RefinePowderInstrumentParameters3.h.

Member Enumeration Documentation

◆ anonymous enum

anonymous enum

private

Fit mode.

Enumerator
FIT
MONTECARLO

Definition at line 135 of file RefinePowderInstrumentParameters3.h.

◆ anonymous enum

anonymous enum

private

Standard error mode.

Enumerator
CONSTANT
USEINPUT

Definition at line 138 of file RefinePowderInstrumentParameters3.h.

Constructor & Destructor Documentation

◆ RefinePowderInstrumentParameters3()

Mantid::CurveFitting::Algorithms::RefinePowderInstrumentParameters3::RefinePowderInstrumentParameters3 ( )

Constructor.

Definition at line 32 of file RefinePowderInstrumentParameters3.cpp.

Member Function Documentation

◆ acceptOrDenyChange()

bool Mantid::CurveFitting::Algorithms::RefinePowderInstrumentParameters3::acceptOrDenyChange	(	double	curchisq,
		double	newchisq,
		double	temperature
	)

private

Determine whether the proposed value should be accepted or denied.

Parameters

curchisq	present chi^2 (as a factor in step size)
newchisq	new chi^2 (as a factor in step size)
temperature	annealing temperature

Definition at line 581 of file RefinePowderInstrumentParameters3.cpp.

Referenced by doSimulatedAnnealing().

◆ addOrReplace()

void Mantid::CurveFitting::Algorithms::RefinePowderInstrumentParameters3::addOrReplace	(	std::map< std::string, Parameter > &	parameters,
		const std::string &	parname,
		double	parvalue
	)

private

Add a parameter to parameter map.

If this parametere does exist, then replace the value of it

If this parametere does exist, then replace the value of it.

Parameters

parameters	map
parname	string, parameter name
parvalue	double, parameter value

Definition at line 1016 of file RefinePowderInstrumentParameters3.cpp.

References Mantid::CurveFitting::Algorithms::Parameter::curvalue, and Mantid::CurveFitting::Algorithms::Parameter::name.

Referenced by genOutputProfileTable().

◆ addParameterToMCMinimize()

void Mantid::CurveFitting::Algorithms::RefinePowderInstrumentParameters3::addParameterToMCMinimize	(	std::vector< std::string > &	parnamesforMC,
		const std::string &	parname,
		std::map< std::string, Parameter >	parammap
	)

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
parammap	:: parammap

Definition at line 718 of file RefinePowderInstrumentParameters3.cpp.

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

Referenced by setupRandomWalkStrategy().

◆ bookKeepMCResult()

void Mantid::CurveFitting::Algorithms::RefinePowderInstrumentParameters3::bookKeepMCResult	(	std::map< std::string, Parameter >	parammap,
		double	chisq,
		int	istep,
		int	igroup,
		std::map< std::string, Parameter > &	bestparammap
	)

private

Book keep the best fitting result.

Definition at line 600 of file RefinePowderInstrumentParameters3.cpp.

References Mantid::CurveFitting::Algorithms::duplicateParameters(), m_bestChiSq, m_bestChiSqGroup, and m_bestChiSqStep.

Referenced by doSimulatedAnnealing().

◆ calculateFunction()

double Mantid::CurveFitting::Algorithms::RefinePowderInstrumentParameters3::calculateFunction	(	const std::map< std::string, Parameter > &	parammap,
		std::vector< double > &	vecY
	)

private

Implement parameter values, calculate function and its chi square.

Parameters

parammap	if size = 0, there is no action to set function parameter.
vecY	:: vecY Return: chi^2

Definition at line 740 of file RefinePowderInstrumentParameters3.cpp.

References Mantid::CurveFitting::Algorithms::calculateFunctionChiSquare(), m_dataWS, m_positionFunc, m_wsIndex, and setFunctionParameterValues().

Referenced by doSimulatedAnnealing().

◆ calculateFunctionError()

double Mantid::CurveFitting::Algorithms::RefinePowderInstrumentParameters3::calculateFunctionError	(	const API::IFunction_sptr &	function,
		const DataObjects::Workspace2D_sptr &	dataws,
		int	wsindex
	)

private

Calculate Chi^2 of the a function with all parameters are fixed.

Definition at line 785 of file RefinePowderInstrumentParameters3.cpp.

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

Referenced by doSimulatedAnnealing(), exec(), and fitFunction().

◆ category()

const std::string Mantid::CurveFitting::Algorithms::RefinePowderInstrumentParameters3::category ( ) const

inlineoverridevirtual

Algorithm's category for identification overriding a virtual method.

Reimplemented from Mantid::API::Algorithm.

Definition at line 39 of file RefinePowderInstrumentParameters3.h.

◆ doFitFunction()

bool Mantid::CurveFitting::Algorithms::RefinePowderInstrumentParameters3::doFitFunction	(	const API::IFunction_sptr &	function,
		const DataObjects::Workspace2D_sptr &	dataws,
		int	wsindex,
		const std::string &	minimizer,
		int	numiters,
		double &	chi2,
		std::string &	fitstatus
	)

private

Fit function (single step)

Fit function Minimizer: "Levenberg-MarquardtMD"/"Simplex".

Definition at line 918 of file RefinePowderInstrumentParameters3.cpp.

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

Referenced by calculateFunctionError(), doSimulatedAnnealing(), and fitFunction().

◆ doSimulatedAnnealing()

double Mantid::CurveFitting::Algorithms::RefinePowderInstrumentParameters3::doSimulatedAnnealing ( std::map< std::string, Parameter > inparammap )

private

Do MC/simulated annealing to refine parameters.

Helpful: double curchi2 = calculateD2TOFFunction(mFunction, domain, values, rawY, rawE);

Definition at line 318 of file RefinePowderInstrumentParameters3.cpp.

References acceptOrDenyChange(), bookKeepMCResult(), calculateFunction(), calculateFunctionError(), doFitFunction(), Mantid::CurveFitting::Algorithms::duplicateParameters(), Mantid::API::Algorithm::g_log, Mantid::API::Algorithm::getProperty(), m_bestChiSq, m_bestChiSqGroup, m_bestChiSqStep, m_dataWS, m_positionFunc, m_wsIndex, Mantid::Kernel::Logger::notice(), proposeNewValues(), setFunctionParameterValues(), setupRandomWalkStrategy(), and Mantid::Kernel::Logger::warning().

Referenced by execFitParametersMC().

◆ exec()

void Mantid::CurveFitting::Algorithms::RefinePowderInstrumentParameters3::exec ( )

overrideprivatevirtual

Implement abstract Algorithm methods.

Main execution body.

Implements Mantid::API::Algorithm.

Definition at line 100 of file RefinePowderInstrumentParameters3.cpp.

References calculateFunctionError(), execFitParametersMC(), execFitParametersNonMC(), FIT, Mantid::API::Algorithm::g_log, genOutputProfileTable(), genOutputWorkspace(), m_dataWS, m_fitMode, m_positionFunc, m_profileParameters, m_wsIndex, MONTECARLO, Mantid::Kernel::Logger::notice(), parseTableWorkspaces(), processInputProperties(), setFunctionParameterValues(), and Mantid::Kernel::IPropertyManager::setProperty().

◆ execFitParametersMC()

double Mantid::CurveFitting::Algorithms::RefinePowderInstrumentParameters3::execFitParametersMC ( )

private

Refine instrument parameters by Monte Carlo/simulated annealing method.

Definition at line 299 of file RefinePowderInstrumentParameters3.cpp.

References doSimulatedAnnealing(), Mantid::API::Algorithm::g_log, m_bestChiSqGroup, m_bestChiSqStep, m_profileParameters, and Mantid::Kernel::Logger::notice().

Referenced by exec().

◆ execFitParametersNonMC()

double Mantid::CurveFitting::Algorithms::RefinePowderInstrumentParameters3::execFitParametersNonMC ( )

private

Fit instrument parameters by non Monte Carlo algorithm.

Fit instrument parameters by non Monte Carlo algorithm Requirement: m_positionFunc should have the best fit result;.

Definition at line 278 of file RefinePowderInstrumentParameters3.cpp.

References fitFunction(), Mantid::API::Algorithm::g_log, m_dataWS, m_positionFunc, m_profileParameters, m_wsIndex, Mantid::Kernel::Logger::notice(), and setFunctionParameterFitSetups().

Referenced by exec().

◆ fitFunction()

double Mantid::CurveFitting::Algorithms::RefinePowderInstrumentParameters3::fitFunction	(	const API::IFunction_sptr &	function,
		const DataObjects::Workspace2D_sptr &	dataws,
		int	wsindex,
		bool	powerfit
	)

private

Fit function by non MC minimzer(s)

Fit a function by trying various minimizer or minimizer combination.

Parameters

function	:: an instance of a function to fit
dataws	:: a workspace with the data
wsindex	:: a histogram index
powerfit	:: a flag to choose a robust algorithm to fit function

Return: double chi2 of the final (best) solution. If fitting fails, chi2 wil be maximum double

Definition at line 828 of file RefinePowderInstrumentParameters3.cpp.

References calculateFunctionError(), doFitFunction(), Mantid::API::Algorithm::g_log, m_profileParameters, Mantid::Kernel::Logger::notice(), Mantid::CurveFitting::Algorithms::restoreFunctionParameterValue(), Mantid::CurveFitting::Algorithms::storeFunctionParameterValue(), and Mantid::Kernel::Logger::warning().

Referenced by execFitParametersNonMC().

◆ genOutputProfileTable()

TableWorkspace_sptr Mantid::CurveFitting::Algorithms::RefinePowderInstrumentParameters3::genOutputProfileTable	(	std::map< std::string, Parameter >	parameters,
		double	startchi2,
		double	finalchi2
	)

private

Construct an output TableWorkspace for refined peak profile parameters.

Construct an output TableWorkspace for fitting result (profile parameters)

Definition at line 972 of file RefinePowderInstrumentParameters3.cpp.

References addOrReplace(), Mantid::CurveFitting::Algorithms::Parameter::curvalue, Mantid::CurveFitting::Algorithms::Parameter::fit, Mantid::CurveFitting::Algorithms::Parameter::fiterror, Mantid::CurveFitting::Algorithms::Parameter::maxvalue, Mantid::CurveFitting::Algorithms::Parameter::minvalue, Mantid::CurveFitting::Algorithms::Parameter::name, and Mantid::CurveFitting::Algorithms::Parameter::stepsize.

Referenced by exec().

◆ genOutputWorkspace()

Workspace2D_sptr Mantid::CurveFitting::Algorithms::RefinePowderInstrumentParameters3::genOutputWorkspace	(	const API::FunctionDomain1DVector &	domain,
		const API::FunctionValues &	rawvalues
	)

private

Construct output.

Definition at line 1032 of file RefinePowderInstrumentParameters3.cpp.

References Mantid::DataObjects::create(), Mantid::Kernel::getZscore(), Mantid::Kernel::SingletonHolder< T >::Instance(), m_dataWS, m_positionFunc, m_wsIndex, Mantid::API::FunctionDomain1D::toVector(), and Mantid::API::FunctionValues::toVector().

Referenced by exec().

◆ init()

void Mantid::CurveFitting::Algorithms::RefinePowderInstrumentParameters3::init ( )

overrideprivatevirtual

Implement abstract Algorithm methods.

Declare properties.

Implements Mantid::API::Algorithm.

Definition at line 40 of file RefinePowderInstrumentParameters3.cpp.

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

◆ name()

const std::string Mantid::CurveFitting::Algorithms::RefinePowderInstrumentParameters3::name ( ) const

inlineoverridevirtual

Algorithm's name for identification overriding a virtual method.

Implements Mantid::API::Algorithm.

Definition at line 30 of file RefinePowderInstrumentParameters3.h.

◆ parseTableWorkspace()

void Mantid::CurveFitting::Algorithms::RefinePowderInstrumentParameters3::parseTableWorkspace	(	const DataObjects::TableWorkspace_sptr &	tablews,
		std::map< std::string, Parameter > &	parammap
	)

private

Parse table workspace to a map of Parameters.

Definition at line 213 of file RefinePowderInstrumentParameters3.cpp.

References Mantid::CurveFitting::Algorithms::convertToDict(), Mantid::CurveFitting::Algorithms::Parameter::curvalue, Mantid::CurveFitting::Algorithms::Parameter::fit, Mantid::CurveFitting::Algorithms::getStringIndex(), Mantid::CurveFitting::Algorithms::Parameter::maxvalue, Mantid::CurveFitting::Algorithms::Parameter::minvalue, Mantid::CurveFitting::Algorithms::Parameter::name, and Mantid::CurveFitting::Algorithms::Parameter::stepsize.

Referenced by parseTableWorkspaces().

◆ parseTableWorkspaces()

void Mantid::CurveFitting::Algorithms::RefinePowderInstrumentParameters3::parseTableWorkspaces ( )

private

Parse TableWorkspaces.

Definition at line 204 of file RefinePowderInstrumentParameters3.cpp.

References m_paramTable, m_profileParameters, and parseTableWorkspace().

Referenced by exec().

◆ processInputProperties()

void Mantid::CurveFitting::Algorithms::RefinePowderInstrumentParameters3::processInputProperties ( )

private

Process input properties.

Definition at line 157 of file RefinePowderInstrumentParameters3.cpp.

References CONSTANT, FIT, Mantid::API::Algorithm::getProperty(), m_dampingFactor, m_dataWS, m_fitMode, m_numWalkSteps, m_paramTable, m_randomSeed, m_stdMode, m_wsIndex, MONTECARLO, and USEINPUT.

Referenced by exec().

◆ proposeNewValues()

void Mantid::CurveFitting::Algorithms::RefinePowderInstrumentParameters3::proposeNewValues	(	const std::vector< std::string > &	mcgroup,
		std::map< std::string, Parameter > &	curparammap,
		std::map< std::string, Parameter > &	newparammap,
		double	currchisq
	)

private

Propose new parameters.

Parameters

mcgroup	list of parameters to have new values proposed
currchisq	present chi^2 (as a factor in step size)
curparammap	current parameter maps
newparammap	parameters map containing new/proposed value

Definition at line 478 of file RefinePowderInstrumentParameters3.cpp.

Referenced by doSimulatedAnnealing().

◆ seeAlso()

const std::vector< std::string > Mantid::CurveFitting::Algorithms::RefinePowderInstrumentParameters3::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 36 of file RefinePowderInstrumentParameters3.h.

◆ setFunctionParameterFitSetups()

void Mantid::CurveFitting::Algorithms::RefinePowderInstrumentParameters3::setFunctionParameterFitSetups	(	const API::IFunction_sptr &	function,
		std::map< std::string, Parameter >	params
	)

private

Set parameter fitting setup (boundary, fix or unfix) to function from Parameter map.

Update parameter values to Parameter map from fuction map void RefinePowderInstrumentParameters3::updateFunctionParameterValues(IFunction_sptr function, map<string, Parameter>& params) {.

Prepare vector<string> funparamnames = function->getParameterNames();
Set up stringstream msgss; msgss << "Update Instrument Function Parameter To Storage Map : \n";

std::map<std::string, Parameter>::iterator paramiter; for (size_t i = 0; i < funparamnames.size(); ++i) { string parname = funparamnames[i]; paramiter = params.find(parname);

if (paramiter != params.end()) { Found, set up the parameter Parameter& param = paramiter->second; param.prevalue = param.value; param.value = function->getParameter(parname);

msgss << setw(10) << parname << " = " << param.value << '
'; } } // ENDFOR parameter name

g_log.information(msgss.str());

return; } Set parameter fitting setup (boundary, fix or unfix) to function from Parameter map

Definition at line 1151 of file RefinePowderInstrumentParameters3.cpp.

References Mantid::Kernel::Logger::error(), Mantid::CurveFitting::Algorithms::Parameter::fit, Mantid::API::Algorithm::g_log, m_positionFunc, Mantid::CurveFitting::Algorithms::Parameter::maxvalue, Mantid::CurveFitting::Algorithms::Parameter::minvalue, and Mantid::Kernel::Logger::notice().

Referenced by execFitParametersNonMC().

◆ setFunctionParameterValues()

void Mantid::CurveFitting::Algorithms::RefinePowderInstrumentParameters3::setFunctionParameterValues	(	const API::IFunction_sptr &	function,
		std::map< std::string, Parameter >	params
	)

private

Set parameter values to function from Parameter map.

Definition at line 1080 of file RefinePowderInstrumentParameters3.cpp.

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

Referenced by calculateFunction(), doSimulatedAnnealing(), and exec().

◆ setupRandomWalkStrategy()

void Mantid::CurveFitting::Algorithms::RefinePowderInstrumentParameters3::setupRandomWalkStrategy	(	std::map< std::string, Parameter > &	parammap,
		std::vector< std::vector< std::string > > &	mcgroups
	)

private

Set up Monte Carlo random walk strategy.

Definition at line 644 of file RefinePowderInstrumentParameters3.cpp.

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

Referenced by doSimulatedAnnealing().

◆ summary()

const std::string Mantid::CurveFitting::Algorithms::RefinePowderInstrumentParameters3::summary ( ) const

inlineoverridevirtual

Summary of algorithms purpose.

Implements Mantid::API::Algorithm.

Definition at line 32 of file RefinePowderInstrumentParameters3.h.

◆ updateFunctionParameterValues()

void Mantid::CurveFitting::Algorithms::RefinePowderInstrumentParameters3::updateFunctionParameterValues	(	API::IFunction_sptr	function,
		std::map< std::string, Parameter > &	params
	)