SaveGSASInstrumentFile : Convert Fullprof"s instrument resolution file (.irf) to GSAS"s instrument file (.iparm/.prm). More...

#include <SaveGSASInstrumentFile.h>

Inheritance diagram for Mantid::DataHandling::SaveGSASInstrumentFile:

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

const std::string	name () const override
	Algorithm's name. More...

	SaveGSASInstrumentFile ()
	Constructor. More...

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

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

int	version () const override
	Algorithm's version. More...

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

	Algorithm (const Algorithm &)=delete

Algorithm &	operator= (const Algorithm &)=delete

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

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

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

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

void	executeAsChildAlg () override
	Execute as a Child Algorithm. More...

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

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

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

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

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

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

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

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

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

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

bool	isRecordingHistoryForChild ()

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

template<typename T , typename = typename std::enable_if<std::is_convertible<T , MatrixWorkspace >::value>::type>
std::tuple< std::shared_ptr< T >, Indexing::SpectrumIndexSet >	getWorkspaceAndIndices (const std::string &name) const

template<typename T1 , typename T2 , typename = typename std::enable_if<std::is_convertible<T1 , MatrixWorkspace >::value>::type, typename = typename std::enable_if<std::is_convertible<T2 , std::string >::value \|\| std::is_convertible<T2 , std::vector<int64_t> >::value>::type>
void	setWorkspaceInputProperties (const std::string &name, const std::shared_ptr< T1 > &wksp, IndexType type, const T2 &list)

template<typename T1 , typename T2 , typename = typename std::enable_if<std::is_convertible<T1 , MatrixWorkspace >::value>::type, typename = typename std::enable_if<std::is_convertible<T2 , std::string >::value \|\| std::is_convertible<T2 , std::vector<int64_t> >::value>::type>
void	setWorkspaceInputProperties (const std::string &name, const std::string &wsName, IndexType type, const T2 &list)

const std::string	workspaceMethodName () const override

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

const std::string	workspaceMethodInputProperty () const override

AlgorithmID	getAlgorithmID () const override
	Algorithm ID. More...

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

virtual void	resetProperties ()=0

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

virtual	~IPropertyManager ()=default

Private Member Functions
double	aaba (double n, double ea1, double ea2, double ta1, double ta2, double dsp)
	Calculate a value related to (alph0, alph1, alph0t, alph1t) or (beta0, beta1, beta0t, beta1t) More...

void	buildGSASTabulatedProfile (const std::map< unsigned int, std::map< std::string, double > > &bankprofilemap, unsigned int bankid)
	Build a data structure for GSAS's tabulated peak profile. More...

double	calDspRange (double dtt1, double zero, double tof)
	Calcualte d-space value. More...

double	calL2FromDtt1 (double difc, double L1, double twotheta)
	Caclualte L2 from DIFFC and L1. More...

double	calTOF (double n, double ep, double eq, double er, double tp, double tq, double tr, double dsp)
	Calculate TOF difference. More...

void	convertToGSAS (const std::vector< unsigned int > &outputbankids, const std::string &gsasinstrfilename, const std::map< unsigned int, std::map< std::string, double > > &bankprofilemap)
	Convert to GSAS instrument file. More...

double	erfc (double xx)
	Complementary error function. More...

void	exec () override
	Execution code. More...

double	getProfileParameterValue (const std::map< std::string, double > &profilemap, const std::string &paramname)
	Get parameter value from class storage. More...

double	getValueFromMap (const std::map< std::string, double > &profilemap, const std::string &parname)
	Get parameter value from a map. More...

void	init () override
	Initialisation code. More...

void	initConstants (const std::map< unsigned int, std::map< std::string, double > > &profmap)
	Set up some constant by default. More...

void	loadFullprofResolutionFile (const std::string &irffilename)
	Load fullprof resolution file. More...

void	parseProfileTableWorkspace (const API::ITableWorkspace_sptr &ws, std::map< unsigned int, std::map< std::string, double > > &profilemap)
	Parse profile table workspace to a map. More...

void	processProperties ()
	Process properties. More...

std::shared_ptr< ChopperConfiguration >	setupInstrumentConstants (const std::map< unsigned int, std::map< std::string, double > > &profmap)
	Set up chopper/instrument constant parameters from profile map. More...

std::shared_ptr< ChopperConfiguration >	setupNOMConstants (int intfrequency)
	Set up for NOM chopper constants. More...

std::shared_ptr< ChopperConfiguration >	setupPG3Constants (int intfrequency)
	Set up for PG3 chopper constants. More...

void	writePRMHeader (const std::vector< unsigned int > &banks, const std::string &prmfilename)
	Write the header of the file. More...

void	writePRMSingleBank (const std::map< unsigned int, std::map< std::string, double > > &bankprofilemap, unsigned int bankid, const std::string &prmfilename)
	Write out .prm/.iparm file. More...

Private Attributes
double	m_2theta
	2Theta More...

std::map< unsigned int, double >	m_bank_mndsp

std::map< unsigned int, double >	m_bank_mxtof

std::shared_ptr< ChopperConfiguration >	m_configuration
	Chopper configuration. More...

int	m_frequency
	Frequency. More...

std::vector< double >	m_galpha

std::vector< double >	m_gbeta

std::vector< double >	m_gdsp

std::vector< double >	m_gdt

std::string	m_gsasFileName
	Output file name. More...

std::string	m_id_line
	User input ID line. More...

API::ITableWorkspace_sptr	m_inpWS
	Input workspace. More...

std::string	m_instrument
	Instrument. More...

double	m_L1
	L1. More...

double	m_L2
	L2. More...

std::map< unsigned int, std::map< std::string, double > >	m_profileMap
	Profile parameter map. More...

std::string	m_sample
	Sample. More...

std::vector< unsigned int >	m_vecBankID2File
	Banks IDs to process. 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

SaveGSASInstrumentFile : Convert Fullprof"s instrument resolution file (.irf) to GSAS"s instrument file (.iparm/.prm).

Definition at line 24 of file SaveGSASInstrumentFile.h.

Constructor & Destructor Documentation

◆ SaveGSASInstrumentFile()

Mantid::DataHandling::SaveGSASInstrumentFile::SaveGSASInstrumentFile ( )

Constructor.

Definition at line 263 of file SaveGSASInstrumentFile.cpp.

Member Function Documentation

◆ aaba()

double Mantid::DataHandling::SaveGSASInstrumentFile::aaba	(	double	n,
		double	ea1,
		double	ea2,
		double	ta1,
		double	ta2,
		double	dsp
	)

private

Calculate a value related to (alph0, alph1, alph0t, alph1t) or (beta0, beta1, beta0t, beta1t)

Calculate a value related to alph0, alph1, alph0t, alph1t or beta0, beta1, beta0t, beta1t.

Definition at line 931 of file SaveGSASInstrumentFile.cpp.

References n.

Referenced by buildGSASTabulatedProfile().

◆ buildGSASTabulatedProfile()

void Mantid::DataHandling::SaveGSASInstrumentFile::buildGSASTabulatedProfile	(	const std::map< unsigned int, std::map< std::string, double > > &	bankprofilemap,
		unsigned int	bankid
	)

private

Build a data structure for GSAS's tabulated peak profile.

Build a data structure for GSAS"s tabulated peak profile from Fullprof"s TOF peak profile.

Parameters

bankprofilemap	:: map of all banks' peak profile that is stored in map;
bankid	:: the ID of the bank to be converted

Definition at line 687 of file SaveGSASInstrumentFile.cpp.

References aaba(), calTOF(), Mantid::Kernel::Logger::debug(), erfc(), Mantid::API::Algorithm::g_log, getProfileParameterValue(), m_configuration, m_galpha, m_gbeta, m_gdsp, and m_gdt.

Referenced by convertToGSAS().

◆ calDspRange()

double Mantid::DataHandling::SaveGSASInstrumentFile::calDspRange	(	double	dtt1,
		double	zero,
		double	tof
	)

private

Calcualte d-space value.

Calcualte range of data on d-spacing from TOF.

Algorithm: use the approximation from Dtt1. The part with thermal neutron has complex operation on d ralated.

Returns: :: d-space value

Definition at line 986 of file SaveGSASInstrumentFile.cpp.

Referenced by setupInstrumentConstants().

◆ calL2FromDtt1()

double Mantid::DataHandling::SaveGSASInstrumentFile::calL2FromDtt1	(	double	difc,
		double	L1,
		double	twotheta
	)

private

Caclualte L2 from DIFFC and L1.

Calculate L2 from DIFFC and L1 DIFC = 252.816*2sin(theta)sqrt(L1+L2)

Definition at line 896 of file SaveGSASInstrumentFile.cpp.

References Mantid::Kernel::Logger::debug(), Mantid::Kernel::difc, Mantid::API::Algorithm::g_log, and Mantid::Kernel::l2.

Referenced by writePRMSingleBank().

◆ calTOF()

double Mantid::DataHandling::SaveGSASInstrumentFile::calTOF	(	double	n,
		double	ep,
		double	eq,
		double	er,
		double	tp,
		double	tq,
		double	tr,
		double	dsp
	)

private

Calculate TOF difference.

Calculate TOF from d-space value of thermal neutron back-to-back exponential conv.

pseudo-voigt Epithermal: te = zero + d*dtt1 + 0.5*dtt2*erfc( (1/d-1.05)*10 ); Thermal: tt = zerot + d*dtt1t + dtt2t/d; Total TOF: t = n*te + (1-n) tt

Parameters

n	:: ratio between thermal neutron and epithermal neutron
ep	:: zero
eq	:: dtt1
er	:: dtt2
tp	:: zerot
tq	:: dtt1t
tr	:: dtt2t
dsp	:: d-space value

Definition at line 918 of file SaveGSASInstrumentFile.cpp.

References erfc(), n, and tp.

Referenced by buildGSASTabulatedProfile().

◆ category()

const std::string Mantid::DataHandling::SaveGSASInstrumentFile::category ( ) const

inlineoverridevirtual

Algorithm's category for identification.

Reimplemented from Mantid::API::Algorithm.

Definition at line 40 of file SaveGSASInstrumentFile.h.

◆ convertToGSAS()

void Mantid::DataHandling::SaveGSASInstrumentFile::convertToGSAS	(	const std::vector< unsigned int > &	outputbankids,
		const std::string &	gsasinstrfilename,
		const std::map< unsigned int, std::map< std::string, double > > &	bankprofilemap
	)

private

Convert to GSAS instrument file.

Parameters

outputbankids	: list of banks (sorted) to .iparm or prm file
gsasinstrfilename	string
bankprofilemap	:: map containing each bank's profile parameter stored in map.

Definition at line 634 of file SaveGSASInstrumentFile.cpp.

References buildGSASTabulatedProfile(), Mantid::Kernel::Logger::error(), Mantid::API::Algorithm::g_log, Mantid::Kernel::Logger::information(), m_bank_mndsp, m_bank_mxtof, m_configuration, writePRMHeader(), and writePRMSingleBank().

Referenced by exec().

◆ erfc()

double Mantid::DataHandling::SaveGSASInstrumentFile::erfc ( double xx )

private

Complementary error function.

Definition at line 1024 of file SaveGSASInstrumentFile.cpp.

References fabs, Mantid::Geometry::x, and Mantid::Geometry::y.

Referenced by buildGSASTabulatedProfile(), and calTOF().

◆ exec()

void Mantid::DataHandling::SaveGSASInstrumentFile::exec ( )

overrideprivatevirtual

Execution code.

Main execution body.

Implements Mantid::API::Algorithm.

Definition at line 314 of file SaveGSASInstrumentFile.cpp.

References convertToGSAS(), Mantid::API::Algorithm::createChildAlgorithm(), Mantid::Kernel::Logger::debug(), Mantid::Kernel::Logger::error(), Mantid::API::Algorithm::g_log, initConstants(), Mantid::Kernel::SingletonHolder< T >::Instance(), m_gsasFileName, m_inpWS, m_vecBankID2File, parseProfileTableWorkspace(), and processProperties().

◆ getProfileParameterValue()

double Mantid::DataHandling::SaveGSASInstrumentFile::getProfileParameterValue	(	const std::map< std::string, double > &	profilemap,
		const std::string &	paramname
	)

private

Get parameter value from class storage.

Get parameter value from m_configuration/m_profile.

Definition at line 961 of file SaveGSASInstrumentFile.cpp.

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

Referenced by buildGSASTabulatedProfile(), setupInstrumentConstants(), and writePRMSingleBank().

◆ getValueFromMap()

double Mantid::DataHandling::SaveGSASInstrumentFile::getValueFromMap	(	const std::map< std::string, double > &	profilemap,
		const std::string &	parname
	)

private

Get parameter value from a map.

Definition at line 943 of file SaveGSASInstrumentFile.cpp.

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

◆ init()

void Mantid::DataHandling::SaveGSASInstrumentFile::init ( )

overrideprivatevirtual

Initialisation code.

Declare properties.

Implements Mantid::API::Algorithm.

Definition at line 271 of file SaveGSASInstrumentFile.cpp.

References Mantid::API::Algorithm::declareProperty(), Mantid::EMPTY_DBL(), Mantid::Kernel::Direction::Input, Mantid::API::PropertyMode::Optional, Mantid::API::FileProperty::OptionalLoad, and Mantid::API::FileProperty::Save.

◆ initConstants()

void Mantid::DataHandling::SaveGSASInstrumentFile::initConstants ( const std::map< unsigned int, std::map< std::string, double > > & profmap )

private

Set up some constant by default.

Set up some constant by default Output--> m_configuration.

Parameters

profmap :: map of parameters

Definition at line 441 of file SaveGSASInstrumentFile.cpp.

References m_configuration, and setupInstrumentConstants().

Referenced by exec().

◆ loadFullprofResolutionFile()

void Mantid::DataHandling::SaveGSASInstrumentFile::loadFullprofResolutionFile ( const std::string & irffilename )

private

Load fullprof resolution file.

call LoadFullprofResolution
set output table workspace to m_inpWS
Parameters

irffilename

Definition at line 997 of file SaveGSASInstrumentFile.cpp.

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

Referenced by processProperties().

◆ name()

const std::string Mantid::DataHandling::SaveGSASInstrumentFile::name ( ) const

inlineoverridevirtual

Algorithm's name.

Implements Mantid::API::Algorithm.

Definition at line 28 of file SaveGSASInstrumentFile.h.

◆ parseProfileTableWorkspace()

void Mantid::DataHandling::SaveGSASInstrumentFile::parseProfileTableWorkspace	(	const API::ITableWorkspace_sptr &	ws,
		std::map< unsigned int, std::map< std::string, double > > &	profilemap
	)

private

Parse profile table workspace to a map.

Parse profile table workspace to a map (the new ...

Definition at line 465 of file SaveGSASInstrumentFile.cpp.

References Mantid::API::Algorithm::g_log, Mantid::Kernel::Logger::information(), and Mantid::API::TableRow::size().

Referenced by exec().

◆ processProperties()

void Mantid::DataHandling::SaveGSASInstrumentFile::processProperties ( )

private

Process properties.

Process input properties.

Definition at line 359 of file SaveGSASInstrumentFile.cpp.

References Mantid::EMPTY_DBL(), Mantid::Kernel::Logger::error(), Mantid::API::Algorithm::g_log, Mantid::API::Algorithm::getProperty(), Mantid::API::Algorithm::getPropertyValue(), Mantid::API::Algorithm::isEmpty(), loadFullprofResolutionFile(), m_2theta, m_frequency, m_gsasFileName, m_id_line, m_inpWS, m_instrument, m_L1, m_L2, m_sample, and m_vecBankID2File.

Referenced by exec().

◆ seeAlso()

const std::vector< std::string > Mantid::DataHandling::SaveGSASInstrumentFile::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 38 of file SaveGSASInstrumentFile.h.

◆ setupInstrumentConstants()

ChopperConfiguration_sptr Mantid::DataHandling::SaveGSASInstrumentFile::setupInstrumentConstants ( const std::map< unsigned int, std::map< std::string, double > > & profmap )

private

Set up chopper/instrument constant parameters from profile map.

Definition at line 517 of file SaveGSASInstrumentFile.cpp.

References calDspRange(), Mantid::API::Algorithm::g_log, getProfileParameterValue(), and Mantid::Kernel::Logger::information().

Referenced by initConstants().

◆ setupNOMConstants()

ChopperConfiguration_sptr Mantid::DataHandling::SaveGSASInstrumentFile::setupNOMConstants ( int intfrequency )

private

Set up for NOM chopper constants.

Set up the converting constants for NOMAD.

Parameters

intfrequency :: frequency in integer

Definition at line 602 of file SaveGSASInstrumentFile.cpp.

◆ setupPG3Constants()

ChopperConfiguration_sptr Mantid::DataHandling::SaveGSASInstrumentFile::setupPG3Constants ( int intfrequency )

private

Set up for PG3 chopper constants.

Set up the chopper/instrument constant parameters for PG3.

Definition at line 557 of file SaveGSASInstrumentFile.cpp.

◆ summary()

const std::string Mantid::DataHandling::SaveGSASInstrumentFile::summary ( ) const

inlineoverridevirtual

Summary of algorithms purpose.

Implements Mantid::API::Algorithm.

Definition at line 30 of file SaveGSASInstrumentFile.h.

◆ version()

int Mantid::DataHandling::SaveGSASInstrumentFile::version ( ) const

inlineoverridevirtual

Algorithm's version.

Implements Mantid::API::Algorithm.

Definition at line 37 of file SaveGSASInstrumentFile.h.

◆ writePRMHeader()

void Mantid::DataHandling::SaveGSASInstrumentFile::writePRMHeader	(	const std::vector< unsigned int > &	banks,
		const std::string &	prmfilename
	)

private

Write the header of the file.

Definition at line 756 of file SaveGSASInstrumentFile.cpp.

References m_id_line, and m_L1.

Referenced by convertToGSAS().

◆ writePRMSingleBank()

void Mantid::DataHandling::SaveGSASInstrumentFile::writePRMSingleBank	(	const std::map< unsigned int, std::map< std::string, double > > &	bankprofilemap,
		unsigned int	bankid,
		const std::string &	prmfilename
	)

private

Write out .prm/.iparm file.

Parameters

bankid	: integer as the ID of the bank to be written to file
bankprofilemap	map of all banks' profile parameters stored in map
prmfilename	output file name

Definition at line 782 of file SaveGSASInstrumentFile.cpp.

References calL2FromDtt1(), Mantid::Kernel::Logger::debug(), Mantid::EMPTY_DBL(), Mantid::API::Algorithm::g_log, getProfileParameterValue(), m_2theta, m_configuration, m_frequency, m_galpha, m_gbeta, m_gdsp, m_gdt, m_instrument, m_L1, m_L2, and m_sample.

Referenced by convertToGSAS().

Member Data Documentation

◆ m_2theta

double Mantid::DataHandling::SaveGSASInstrumentFile::m_2theta

private

2Theta

Definition at line 118 of file SaveGSASInstrumentFile.h.

Referenced by processProperties(), and writePRMSingleBank().

◆ m_bank_mndsp

std::map<unsigned int, double> Mantid::DataHandling::SaveGSASInstrumentFile::m_bank_mndsp

private

Definition at line 144 of file SaveGSASInstrumentFile.h.

Referenced by convertToGSAS().

◆ m_bank_mxtof

std::map<unsigned int, double> Mantid::DataHandling::SaveGSASInstrumentFile::m_bank_mxtof

private

Definition at line 145 of file SaveGSASInstrumentFile.h.

Referenced by convertToGSAS().

◆ m_configuration

std::shared_ptr<ChopperConfiguration> Mantid::DataHandling::SaveGSASInstrumentFile::m_configuration

private

Chopper configuration.

Definition at line 133 of file SaveGSASInstrumentFile.h.

Referenced by buildGSASTabulatedProfile(), convertToGSAS(), initConstants(), and writePRMSingleBank().

◆ m_frequency

int Mantid::DataHandling::SaveGSASInstrumentFile::m_frequency

private

Frequency.

Definition at line 120 of file SaveGSASInstrumentFile.h.

Referenced by processProperties(), and writePRMSingleBank().

◆ m_galpha

std::vector<double> Mantid::DataHandling::SaveGSASInstrumentFile::m_galpha

private

Definition at line 141 of file SaveGSASInstrumentFile.h.

Referenced by buildGSASTabulatedProfile(), and writePRMSingleBank().

◆ m_gbeta

std::vector<double> Mantid::DataHandling::SaveGSASInstrumentFile::m_gbeta

private

Definition at line 142 of file SaveGSASInstrumentFile.h.

Referenced by buildGSASTabulatedProfile(), and writePRMSingleBank().

◆ m_gdsp

std::vector<double> Mantid::DataHandling::SaveGSASInstrumentFile::m_gdsp

private

Definition at line 139 of file SaveGSASInstrumentFile.h.

Referenced by buildGSASTabulatedProfile(), and writePRMSingleBank().

◆ m_gdt

std::vector<double> Mantid::DataHandling::SaveGSASInstrumentFile::m_gdt

private

Definition at line 140 of file SaveGSASInstrumentFile.h.

Referenced by buildGSASTabulatedProfile(), and writePRMSingleBank().

◆ m_gsasFileName

std::string Mantid::DataHandling::SaveGSASInstrumentFile::m_gsasFileName

private

Output file name.

Definition at line 130 of file SaveGSASInstrumentFile.h.

Referenced by exec(), and processProperties().

◆ m_id_line

std::string Mantid::DataHandling::SaveGSASInstrumentFile::m_id_line

private

User input ID line.

Definition at line 122 of file SaveGSASInstrumentFile.h.

Referenced by processProperties(), and writePRMHeader().

◆ m_inpWS

API::ITableWorkspace_sptr Mantid::DataHandling::SaveGSASInstrumentFile::m_inpWS

private

Input workspace.

Definition at line 108 of file SaveGSASInstrumentFile.h.

Referenced by exec(), loadFullprofResolutionFile(), and processProperties().

◆ m_instrument

std::string Mantid::DataHandling::SaveGSASInstrumentFile::m_instrument

private

Instrument.

Definition at line 112 of file SaveGSASInstrumentFile.h.

Referenced by processProperties(), and writePRMSingleBank().

◆ m_L1

double Mantid::DataHandling::SaveGSASInstrumentFile::m_L1

private

L1.

Definition at line 114 of file SaveGSASInstrumentFile.h.

Referenced by processProperties(), writePRMHeader(), and writePRMSingleBank().

◆ m_L2

double Mantid::DataHandling::SaveGSASInstrumentFile::m_L2

private

L2.

Definition at line 116 of file SaveGSASInstrumentFile.h.

Referenced by processProperties(), and writePRMSingleBank().

◆ m_profileMap

std::map<unsigned int, std::map<std::string, double> > Mantid::DataHandling::SaveGSASInstrumentFile::m_profileMap

private

Profile parameter map.

Definition at line 136 of file SaveGSASInstrumentFile.h.

◆ m_sample

std::string Mantid::DataHandling::SaveGSASInstrumentFile::m_sample

private

Sample.

Definition at line 124 of file SaveGSASInstrumentFile.h.

Referenced by processProperties(), and writePRMSingleBank().

◆ m_vecBankID2File

std::vector<unsigned int> Mantid::DataHandling::SaveGSASInstrumentFile::m_vecBankID2File

private

Banks IDs to process.

Definition at line 127 of file SaveGSASInstrumentFile.h.

Referenced by exec(), and processProperties().

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

Framework/DataHandling/inc/MantidDataHandling/SaveGSASInstrumentFile.h
Framework/DataHandling/src/SaveGSASInstrumentFile.cpp

Public Member Functions

Private Member Functions

Private Attributes

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ SaveGSASInstrumentFile()

Member Function Documentation

◆ aaba()

◆ buildGSASTabulatedProfile()

◆ calDspRange()

◆ calL2FromDtt1()

◆ calTOF()

◆ category()

◆ convertToGSAS()

◆ erfc()

◆ exec()

◆ getProfileParameterValue()

◆ getValueFromMap()

◆ init()

◆ initConstants()

◆ loadFullprofResolutionFile()

◆ name()

◆ parseProfileTableWorkspace()

◆ processProperties()

◆ seeAlso()

◆ setupInstrumentConstants()

◆ setupNOMConstants()

◆ setupPG3Constants()

◆ summary()

◆ version()

◆ writePRMHeader()

◆ writePRMSingleBank()

Member Data Documentation

◆ m_2theta

◆ m_bank_mndsp

◆ m_bank_mxtof

◆ m_configuration

◆ m_frequency

◆ m_galpha

◆ m_gbeta

◆ m_gdsp

◆ m_gdt

◆ m_gsasFileName

◆ m_id_line

◆ m_inpWS

◆ m_instrument

◆ m_L1

◆ m_L2

◆ m_profileMap

◆ m_sample

◆ m_vecBankID2File