PDCalibration : TODO: DESCRIPTION. More...

#include <PDCalibration.h>

Inheritance diagram for Mantid::Algorithms::PDCalibration:

Classes
class	FittedPeaks
	private inner class More...

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

const std::string	name () const override
	Algorithms name for identification.

	PDCalibration ()
	Constructor.

const std::string	summary () const override
	Algorithm's summary for use in the GUI and help.

int	version () const override
	Algorithm's version for identification.

	~PDCalibration () override
	Destructor.

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

	Algorithm (const Algorithm &)=delete

Algorithm &	operator= (const Algorithm &)=delete

	~Algorithm () override
	Virtual destructor.

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

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

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

void	executeAsChildAlg () override
	Execute as a Child Algorithm.

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

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

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

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

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

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

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

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

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

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

bool	isRecordingHistoryForChild ()

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

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

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

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

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

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

void	cancel () override
	Raises the cancel flag.

bool	getCancel () const
	Returns the cancellation state.

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

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

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

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

int	getLoggingOffset () const override
	returns the logging priority offset

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

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

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

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

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

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

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

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

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

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

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

virtual bool	processGroups ()
	Process WorkspaceGroup inputs.

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

void	clear () override
	Clears all properties under management.

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

const std::string	workspaceMethodName () const override

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

const std::string	workspaceMethodInputProperty () const override

AlgorithmID	getAlgorithmID () const override
	Algorithm ID.

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

virtual	~IPropertyManager ()=default

Private Member Functions
API::MatrixWorkspace_sptr	calculateResolutionTable ()

void	createCalTableFromExisting ()
	Read a calibration table workspace provided by user, or load from a file provided by User.

void	createCalTableHeader ()

void	createCalTableNew ()
	Initialize the calibration table workspace.

void	createInformationWorkspaces ()
	Table workspaces where the first column is the detector ID and subsequent columns are termed "@x.xxxxx" where x.xxxxx are the peak positions of the "PeakPositions" input property array (the nominal peak center positions)

std::pair< API::MatrixWorkspace_sptr, API::MatrixWorkspace_sptr >	createTOFPeakCenterFitWindowWorkspaces (const API::MatrixWorkspace_sptr &dataws, const std::vector< double > &peakWindowMaxInDSpacing)
	NEW: convert peak positions in dSpacing to peak centers workspace.

std::set< detid_t >	detIdsForTable ()

std::vector< double >	dSpacingWindows (const std::vector< double > &centres, const std::vector< double > &widthMax)
	Fitting ranges to the left and right of peak center (the window cannot exceed half the distance to the adjacent peaks in either direction)

void	exec () override
	Execute the algorithm.

void	fitDIFCtZeroDIFA_LM (const std::vector< double > &d, const std::vector< double > &tof, const std::vector< double > &height2, double &difc, double &t0, double &difa)
	Fit the nominal peak center positions, in d-spacing against the fitted peak center positions, in TOF units.

std::tuple< double, double, double >	getDSpacingToTof (const std::set< detid_t > &detIds)
	Return a function that converts from d-spacing to TOF units for a particular pixel, evaulating the GSAS conversion formula: TOF = DIFC∗d + DIFA∗d^2 + TZERO.

std::vector< double >	getTOFminmax (const double difc, const double difa, const double tzero)
	Adjustment of TofMin and TofMax values, to ensure positive values of d-spacing when converting from TOF to d-spacing using the GSAS equation TOF = DIFC∗d + DIFA∗d^2 + TZERO See calcTofMin and calcTofMax for adjustments to TofMin and TofMax.

void	init () override
	Initialize the algorithm's properties.

API::MatrixWorkspace_sptr	load (const std::string &filename)

API::MatrixWorkspace_sptr	loadAndBin ()
	load input workspace and rebin with parameters "TofBinning" provided by User

API::MatrixWorkspace_sptr	rebin (API::MatrixWorkspace_sptr wksp)

void	setCalibrationValues (const detid_t detid, const double difc, const double difa, const double tzero)

API::ITableWorkspace_sptr	sortTableWorkspace (API::ITableWorkspace_sptr &table)
	sort the calibration table according increasing values in column "detid"

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

Private Attributes
API::ITableWorkspace_sptr	m_calibrationTable {nullptr}

std::map< detid_t, size_t >	m_detidToRow

double	m_difaMax {0.}

double	m_difaMin {0.}

bool	m_hasDasIds {false}

size_t	m_numberMaxParams {0}

API::ITableWorkspace_sptr	m_peakHeightTable {nullptr}

API::ITableWorkspace_sptr	m_peakPositionTable {nullptr}

std::vector< double >	m_peaksInDspacing

API::ITableWorkspace_sptr	m_peakWidthTable {nullptr}

int	m_startWorkspaceIndex
	start index

int	m_stopWorkspaceIndex
	stop index (workspace index of the last spectrum included)

double	m_tofMax {0.}
	last bin boundary when rebinning in TOF (user input)

double	m_tofMin {0.}
	first bin boundary when rebinning in TOF (user input)

double	m_tzeroMax {0.}

double	m_tzeroMin {0.}

API::MatrixWorkspace_sptr	m_uncalibratedWS {nullptr}

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

PDCalibration : TODO: DESCRIPTION.

Definition at line 22 of file PDCalibration.h.

Constructor & Destructor Documentation

◆ PDCalibration()

Mantid::Algorithms::PDCalibration::PDCalibration ( )

default

Constructor.

◆ ~PDCalibration()

Mantid::Algorithms::PDCalibration::~PDCalibration ( )

overridedefault

Destructor.

References Mantid::Kernel::VectorHelper::rebin().

Member Function Documentation

◆ calculateResolutionTable()

API::MatrixWorkspace_sptr Mantid::Algorithms::PDCalibration::calculateResolutionTable ( )

private

Definition at line 1438 of file PDCalibration.cpp.

References m_peakPositionTable, m_peaksInDspacing, m_peakWidthTable, m_uncalibratedWS, and value.

Referenced by exec().

◆ category()

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

overridevirtual

Algorithm's category for identification.

See also: Algorithm::category

Implements Mantid::API::IAlgorithm.

Definition at line 183 of file PDCalibration.cpp.

◆ createCalTableFromExisting()

void Mantid::Algorithms::PDCalibration::createCalTableFromExisting ( )

private

Read a calibration table workspace provided by user, or load from a file provided by User.

Every pixel may need adjustment of TofMin and TofMax values, to ensure positive values of d-spacing when converting from TOF to d-spacing using the GSAS equation TOF = DIFC∗d + DIFA∗d^2 + TZERO. See calcTofMin and calcTofMax for adjustments to TofMin and TofMax.

The output calibration has columns "detid", "difc", "difa", "tzero", "tofmin", and "tofmax", and possible additional columns "dasid" and "offset"

Definition at line 1296 of file PDCalibration.cpp.

References createCalTableHeader(), Mantid::API::Algorithm::createChildAlgorithm(), detIdsForTable(), Mantid::Kernel::difa, Mantid::Kernel::difc, Mantid::API::Algorithm::getProperty(), getTOFminmax(), m_calibrationTable, m_detidToRow, m_hasDasIds, m_tofMax, m_tofMin, Mantid::API::ColumnVector< T >::size(), and Mantid::Kernel::tzero.

Referenced by exec().

◆ createCalTableHeader()

void Mantid::Algorithms::PDCalibration::createCalTableHeader ( )

private

Definition at line 1269 of file PDCalibration.cpp.

References m_calibrationTable, and m_hasDasIds.

Referenced by createCalTableFromExisting(), and createCalTableNew().

◆ createCalTableNew()

void Mantid::Algorithms::PDCalibration::createCalTableNew ( )

private

Initialize the calibration table workspace.

The output calibration has columns "detid", "difc", "difa", "tzero", "tofmin", and "tofmax". "difc" from the instrument geometry: m_n * (L1 + L2) * 2 * sin(theta) / h "difa", "tzero", and "tofmin" set to zero, "tofmax" to DBL_MAX

Definition at line 1351 of file PDCalibration.cpp.

References createCalTableHeader(), Mantid::API::Algorithm::createChildAlgorithm(), detIdsForTable(), m_calibrationTable, m_detidToRow, and m_uncalibratedWS.

Referenced by exec().

◆ createInformationWorkspaces()

void Mantid::Algorithms::PDCalibration::createInformationWorkspaces ( )

private

Table workspaces where the first column is the detector ID and subsequent columns are termed "@x.xxxxx" where x.xxxxx are the peak positions of the "PeakPositions" input property array (the nominal peak center positions)

Definition at line 1392 of file PDCalibration.cpp.

References m_detidToRow, m_peakHeightTable, m_peakPositionTable, m_peaksInDspacing, m_peakWidthTable, and UNUSED_ARG.

Referenced by exec().

◆ createTOFPeakCenterFitWindowWorkspaces()

std::pair< API::MatrixWorkspace_sptr, API::MatrixWorkspace_sptr > Mantid::Algorithms::PDCalibration::createTOFPeakCenterFitWindowWorkspaces	(	const API::MatrixWorkspace_sptr &	dataws,
		const std::vector< double > &	peakWindow
	)

private

NEW: convert peak positions in dSpacing to peak centers workspace.

Create a pair of workspaces, one containing the nominal peak centers in TOF units, the other containing the left and right fitting ranges around each nominal peak center, also in TOF units.

Because each pixel has a different set of difc, difa, and tzero values, the position of the nominal peak centers (and the fitting ranges) will be different when expressed in TOF units. Thus, they have to be calculated for each pixel.

Parameters

dataws	:: input signal workspace
peakWindow,:	A vector of boundaries in d-spacing (if the vector has only one element this is half the width of the window for all peaks) left and right of the nominal peak center to look for the peak

Definition at line 1505 of file PDCalibration.cpp.

References Mantid::Algorithms::PDCalibration::FittedPeaks::detid, Mantid::Kernel::difa, Mantid::Kernel::difc, dSpacingWindows(), Mantid::API::Algorithm::g_log, getDSpacingToTof(), Mantid::Kernel::Logger::information(), Mantid::Algorithms::PDCalibration::FittedPeaks::inTofPos, Mantid::Algorithms::PDCalibration::FittedPeaks::inTofWindows, m_peaksInDspacing, m_startWorkspaceIndex, m_stopWorkspaceIndex, PARALLEL_CHECK_INTERRUPT_REGION, PARALLEL_END_INTERRUPT_REGION, PARALLEL_START_INTERRUPT_REGION, PRAGMA_OMP, Mantid::Kernel::ProgressBase::report(), Mantid::Algorithms::PDCalibration::FittedPeaks::setPositions(), and Mantid::Kernel::tzero.

Referenced by exec().

◆ detIdsForTable()

std::set< detid_t > Mantid::Algorithms::PDCalibration::detIdsForTable ( )

private

Definition at line 1249 of file PDCalibration.cpp.

References Mantid::API::Algorithm::isDefault(), m_startWorkspaceIndex, m_stopWorkspaceIndex, and m_uncalibratedWS.

Referenced by createCalTableFromExisting(), and createCalTableNew().

◆ dSpacingWindows()

vector< double > Mantid::Algorithms::PDCalibration::dSpacingWindows	(	const std::vector< double > &	centres,
		const std::vector< double > &	windows_in
	)

private

Fitting ranges to the left and right of peak center (the window cannot exceed half the distance to the adjacent peaks in either direction)

Parameters

centres	:: peak centers, in d-spacing
windows_in	:: A vector of boundaries in d-sapcing (if only one element this is half the width of the window for all peaks)

Returns: array containing left and right ranges for first peak, left and right for second peak, and so on.

Definition at line 1102 of file PDCalibration.cpp.

References left, and right.

Referenced by createTOFPeakCenterFitWindowWorkspaces(), and exec().

◆ exec()

void Mantid::Algorithms::PDCalibration::exec ( )

overrideprivatevirtual

Execute the algorithm.

Implements Mantid::API::Algorithm.

Definition at line 431 of file PDCalibration.cpp.

References calculateResolutionTable(), createCalTableFromExisting(), createCalTableNew(), Mantid::API::Algorithm::createChildAlgorithm(), createInformationWorkspaces(), createTOFPeakCenterFitWindowWorkspaces(), Mantid::Kernel::Logger::debug(), Mantid::Algorithms::PDCalibration::FittedPeaks::detid, Mantid::Kernel::difa, Mantid::Kernel::difc, dSpacingWindows(), fitDIFCtZeroDIFA_LM(), Mantid::API::Algorithm::g_log, getDSpacingToTof(), Mantid::Kernel::Logger::getLogStream(), Mantid::API::Algorithm::getProperty(), Mantid::API::Algorithm::getPropertyValue(), height, Mantid::Kernel::Logger::information(), Mantid::Kernel::Unit::initialize(), Mantid::Algorithms::PDCalibration::FittedPeaks::inTofWindows, Mantid::API::Algorithm::isDefault(), loadAndBin(), m_calibrationTable, m_detidToRow, m_difaMax, m_difaMin, m_numberMaxParams, m_peakHeightTable, m_peakPositionTable, m_peaksInDspacing, m_peakWidthTable, m_startWorkspaceIndex, m_stopWorkspaceIndex, m_tofMax, m_tofMin, m_tzeroMax, m_tzeroMin, m_uncalibratedWS, Mantid::Kernel::Logger::notice(), PARALLEL_CHECK_INTERRUPT_REGION, PARALLEL_END_INTERRUPT_REGION, PARALLEL_START_INTERRUPT_REGION, PRAGMA_OMP, Mantid::Kernel::ProgressBase::report(), setCalibrationValues(), Mantid::Algorithms::PDCalibration::FittedPeaks::setPositions(), Mantid::Kernel::IPropertyManager::setProperty(), Mantid::Kernel::Units::dSpacing::singleFromTOF(), sortTableWorkspace(), and Mantid::Kernel::tzero.

◆ fitDIFCtZeroDIFA_LM()

void Mantid::Algorithms::PDCalibration::fitDIFCtZeroDIFA_LM	(	const std::vector< double > &	d,
		const std::vector< double > &	tof,
		const std::vector< double > &	weights,
		double &	difc,
		double &	t0,
		double &	difa
	)

private

Fit the nominal peak center positions, in d-spacing against the fitted peak center positions, in TOF units.

We use the GSAS formula: TOF = DIFC∗d + DIFA∗d^2 + TZERO

No fitting is performed if the number of peaks is less than two.

Parameters

d	:: nominal peak center positions, in d-spacing units
tof	:: fitted peak center positions, in TOF units
weights	:: weights for leastsq fit
difc	:: output optimized DIFC parameter
t0	:: output optimized TZERO parameter
difa	:: output optimized DIFA parameter

Definition at line 1017 of file PDCalibration.cpp.

References Mantid::Geometry::d, Mantid::Kernel::difa, Mantid::Kernel::difc, m_difaMax, m_difaMin, m_numberMaxParams, m_tzeroMax, and m_tzeroMin.

Referenced by exec().

◆ getDSpacingToTof()

std::tuple< double, double, double > Mantid::Algorithms::PDCalibration::getDSpacingToTof ( const std::set< detid_t > & detIds )

private

Return a function that converts from d-spacing to TOF units for a particular pixel, evaulating the GSAS conversion formula: TOF = DIFC∗d + DIFA∗d^2 + TZERO.

Parameters

detIds :: set of detector IDs

Definition at line 1148 of file PDCalibration.cpp.

References Mantid::Kernel::difa, Mantid::Kernel::difc, m_calibrationTable, m_detidToRow, and Mantid::Kernel::tzero.

Referenced by createTOFPeakCenterFitWindowWorkspaces(), and exec().

◆ getTOFminmax()

vector< double > Mantid::Algorithms::PDCalibration::getTOFminmax	(	const double	difc,
		const double	difa,
		const double	tzero
	)

private

Adjustment of TofMin and TofMax values, to ensure positive values of d-spacing when converting from TOF to d-spacing using the GSAS equation TOF = DIFC∗d + DIFA∗d^2 + TZERO See calcTofMin and calcTofMax for adjustments to TofMin and TofMax.

Returns: two-item array containing adjusted TofMin and TofMax values

Definition at line 1201 of file PDCalibration.cpp.

References Mantid::Kernel::Units::dSpacing::calcTofMax(), Mantid::Kernel::Units::dSpacing::calcTofMin(), Mantid::Kernel::difa, Mantid::Kernel::difc, m_tofMax, m_tofMin, and Mantid::Kernel::tzero.

Referenced by createCalTableFromExisting(), and setCalibrationValues().

◆ init()

void Mantid::Algorithms::PDCalibration::init ( )

overrideprivatevirtual

Initialize the algorithm's properties.

Implements Mantid::API::Algorithm.

Definition at line 194 of file PDCalibration.cpp.

References Mantid::API::Algorithm::declareProperty(), Mantid::EMPTY_DBL(), Mantid::EMPTY_INT(), Mantid::Kernel::Direction::Input, Mantid::API::PropertyMode::Optional, Mantid::API::FileProperty::OptionalLoad, Mantid::Kernel::Direction::Output, and Mantid::Kernel::IPropertyManager::setPropertyGroup().

◆ load()

MatrixWorkspace_sptr Mantid::Algorithms::PDCalibration::load ( const std::string & filename )

private

Definition at line 1210 of file PDCalibration.cpp.

References Mantid::API::Algorithm::createChildAlgorithm(), Mantid::API::Algorithm::getProperty(), m_tofMax, m_tofMin, and workspace.

◆ loadAndBin()

MatrixWorkspace_sptr Mantid::Algorithms::PDCalibration::loadAndBin ( )

private

load input workspace and rebin with parameters "TofBinning" provided by User

Definition at line 1230 of file PDCalibration.cpp.

References Mantid::API::Algorithm::getProperty(), m_uncalibratedWS, and rebin().

Referenced by exec().

◆ name()

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

overridevirtual

Algorithms name for identification.

See also: Algorithm::name

Implements Mantid::API::Algorithm.

Definition at line 177 of file PDCalibration.cpp.

◆ rebin()

API::MatrixWorkspace_sptr Mantid::Algorithms::PDCalibration::rebin ( API::MatrixWorkspace_sptr wksp )

private

Definition at line 1235 of file PDCalibration.cpp.

References Mantid::API::Algorithm::createChildAlgorithm(), Mantid::API::Algorithm::g_log, Mantid::API::Algorithm::getPropertyValue(), Mantid::Kernel::Logger::information(), and rebin().

Referenced by loadAndBin(), and rebin().

◆ setCalibrationValues()

void Mantid::Algorithms::PDCalibration::setCalibrationValues	(	const detid_t	detid,
		const double	difc,
		const double	difa,
		const double	tzero
	)

private

Definition at line 1169 of file PDCalibration.cpp.

References Mantid::Kernel::difa, Mantid::Kernel::difc, getTOFminmax(), m_calibrationTable, m_detidToRow, m_hasDasIds, and Mantid::Kernel::tzero.

Referenced by exec().

◆ sortTableWorkspace()

API::ITableWorkspace_sptr Mantid::Algorithms::PDCalibration::sortTableWorkspace ( API::ITableWorkspace_sptr & table )

private

sort the calibration table according increasing values in column "detid"

Definition at line 1478 of file PDCalibration.cpp.

References Mantid::API::Algorithm::createChildAlgorithm().

Referenced by exec().

◆ summary()

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

overridevirtual

Algorithm's summary for use in the GUI and help.

See also: Algorithm::summary

Implements Mantid::API::Algorithm.

Definition at line 186 of file PDCalibration.cpp.

◆ validateInputs()

std::map< std::string, std::string > Mantid::Algorithms::PDCalibration::validateInputs ( )

overrideprivatevirtual

Method checking errors on ALL the inputs, before execution.

For use mostly in dialogs.

Implements Mantid::API::IAlgorithm.

Definition at line 356 of file PDCalibration.cpp.

References Mantid::API::Algorithm::getProperty().

◆ version()

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

overridevirtual

Algorithm's version for identification.

See also: Algorithm::version

Implements Mantid::API::Algorithm.

Definition at line 180 of file PDCalibration.cpp.

Member Data Documentation

◆ m_calibrationTable

API::ITableWorkspace_sptr Mantid::Algorithms::PDCalibration::m_calibrationTable {nullptr}

private

Definition at line 62 of file PDCalibration.h.

Referenced by createCalTableFromExisting(), createCalTableHeader(), createCalTableNew(), exec(), getDSpacingToTof(), and setCalibrationValues().

◆ m_detidToRow

std::map<detid_t, size_t> Mantid::Algorithms::PDCalibration::m_detidToRow

private

Definition at line 67 of file PDCalibration.h.

Referenced by createCalTableFromExisting(), createCalTableNew(), createInformationWorkspaces(), exec(), getDSpacingToTof(), and setCalibrationValues().

◆ m_difaMax

double Mantid::Algorithms::PDCalibration::m_difaMax {0.}

private

Definition at line 75 of file PDCalibration.h.

Referenced by exec(), and fitDIFCtZeroDIFA_LM().

◆ m_difaMin

double Mantid::Algorithms::PDCalibration::m_difaMin {0.}

private

Definition at line 74 of file PDCalibration.h.

Referenced by exec(), and fitDIFCtZeroDIFA_LM().

◆ m_hasDasIds

bool Mantid::Algorithms::PDCalibration::m_hasDasIds {false}

private

Definition at line 76 of file PDCalibration.h.

Referenced by createCalTableFromExisting(), createCalTableHeader(), and setCalibrationValues().

◆ m_numberMaxParams

size_t Mantid::Algorithms::PDCalibration::m_numberMaxParams {0}

private

Definition at line 77 of file PDCalibration.h.

Referenced by exec(), and fitDIFCtZeroDIFA_LM().

◆ m_peakHeightTable

API::ITableWorkspace_sptr Mantid::Algorithms::PDCalibration::m_peakHeightTable {nullptr}

private

Definition at line 65 of file PDCalibration.h.

Referenced by createInformationWorkspaces(), and exec().

◆ m_peakPositionTable

API::ITableWorkspace_sptr Mantid::Algorithms::PDCalibration::m_peakPositionTable {nullptr}

private

Definition at line 63 of file PDCalibration.h.

Referenced by calculateResolutionTable(), createInformationWorkspaces(), and exec().

◆ m_peaksInDspacing

std::vector<double> Mantid::Algorithms::PDCalibration::m_peaksInDspacing

private

Definition at line 66 of file PDCalibration.h.

Referenced by calculateResolutionTable(), createInformationWorkspaces(), createTOFPeakCenterFitWindowWorkspaces(), and exec().

◆ m_peakWidthTable

API::ITableWorkspace_sptr Mantid::Algorithms::PDCalibration::m_peakWidthTable {nullptr}

private

Definition at line 64 of file PDCalibration.h.

Referenced by calculateResolutionTable(), createInformationWorkspaces(), and exec().

◆ m_startWorkspaceIndex

int Mantid::Algorithms::PDCalibration::m_startWorkspaceIndex

private

start index

Definition at line 68 of file PDCalibration.h.

Referenced by createTOFPeakCenterFitWindowWorkspaces(), detIdsForTable(), and exec().

◆ m_stopWorkspaceIndex

int Mantid::Algorithms::PDCalibration::m_stopWorkspaceIndex

private

stop index (workspace index of the last spectrum included)

Definition at line 69 of file PDCalibration.h.

Referenced by createTOFPeakCenterFitWindowWorkspaces(), detIdsForTable(), and exec().

◆ m_tofMax

double Mantid::Algorithms::PDCalibration::m_tofMax {0.}

private

last bin boundary when rebinning in TOF (user input)

Definition at line 71 of file PDCalibration.h.

Referenced by createCalTableFromExisting(), exec(), getTOFminmax(), and load().

◆ m_tofMin

double Mantid::Algorithms::PDCalibration::m_tofMin {0.}

private

first bin boundary when rebinning in TOF (user input)

Definition at line 70 of file PDCalibration.h.

Referenced by createCalTableFromExisting(), exec(), getTOFminmax(), and load().

◆ m_tzeroMax

double Mantid::Algorithms::PDCalibration::m_tzeroMax {0.}

private

Definition at line 73 of file PDCalibration.h.

Referenced by exec(), and fitDIFCtZeroDIFA_LM().

◆ m_tzeroMin

double Mantid::Algorithms::PDCalibration::m_tzeroMin {0.}

private

Definition at line 72 of file PDCalibration.h.

Referenced by exec(), and fitDIFCtZeroDIFA_LM().

◆ m_uncalibratedWS

API::MatrixWorkspace_sptr Mantid::Algorithms::PDCalibration::m_uncalibratedWS {nullptr}

private

Definition at line 61 of file PDCalibration.h.

Referenced by calculateResolutionTable(), createCalTableNew(), detIdsForTable(), exec(), and loadAndBin().

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

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

Classes

Public Member Functions

Private Member Functions

Private Attributes

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ PDCalibration()

◆ ~PDCalibration()

Member Function Documentation

◆ calculateResolutionTable()

◆ category()

◆ createCalTableFromExisting()

◆ createCalTableHeader()

◆ createCalTableNew()

◆ createInformationWorkspaces()

◆ createTOFPeakCenterFitWindowWorkspaces()

◆ detIdsForTable()

◆ dSpacingWindows()

◆ exec()

◆ fitDIFCtZeroDIFA_LM()

◆ getDSpacingToTof()

◆ getTOFminmax()

◆ init()

◆ load()

◆ loadAndBin()

◆ name()

◆ rebin()

◆ setCalibrationValues()

◆ sortTableWorkspace()

◆ summary()

◆ validateInputs()

◆ version()

Member Data Documentation

◆ m_calibrationTable

◆ m_detidToRow

◆ m_difaMax

◆ m_difaMin

◆ m_hasDasIds

◆ m_numberMaxParams

◆ m_peakHeightTable

◆ m_peakPositionTable

◆ m_peaksInDspacing

◆ m_peakWidthTable

◆ m_startWorkspaceIndex

◆ m_stopWorkspaceIndex

◆ m_tofMax

◆ m_tofMin

◆ m_tzeroMax

◆ m_tzeroMin

◆ m_uncalibratedWS