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Classes | Public Member Functions | Private Member Functions | Private Attributes | List of all members
Mantid::Algorithms::PDCalibration Class Referencefinal

PDCalibration : TODO: DESCRIPTION. More...

#include <PDCalibration.h>

Inheritance diagram for Mantid::Algorithms::PDCalibration:
Mantid::API::Algorithm Mantid::API::IAlgorithm Mantid::Kernel::IPropertyManager

Classes

class  FittedPeaks
 private inner class More...
 

Public Member Functions

const std::string category () const override
 Algorithm's category for identification. More...
 
const std::string name () const override
 Algorithms name for identification. More...
 
 PDCalibration ()
 Constructor. More...
 
const std::vector< std::string > seeAlso () const override
 Function to return all of the seeAlso algorithms related to this algorithm. More...
 
const std::string summary () const override
 Algorithm's summary for use in the GUI and help. More...
 
int version () const override
 Algorithm's version for identification. More...
 
 ~PDCalibration ()
 Destructor. More...
 
- Public Member Functions inherited from Mantid::API::Algorithm
 Algorithm ()
 Constructor. More...
 
 Algorithm (const Algorithm &)=delete
 
Algorithmoperator= (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::LoggergetLogger () 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< AlgorithmcreateChildAlgorithm (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::PropertytakeProperty (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::PropertygetPointerToProperty (const std::string &name) const override
 Get a property by name. More...
 
Kernel::PropertygetPointerToPropertyOrdinal (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::string category () const override
 function to return a category of the algorithm. More...
 
const std::vector< std::string > categories () const override
 Function to return all of the categories that contain this algorithm. More...
 
const std::string categorySeparator () const override
 Function to return the separator token for the category string. More...
 
const std::vector< std::string > seeAlso () const override
 Function to return all of the seeAlso (these are not validated) algorithms related to this algorithm.A default implementation is provided. More...
 
const std::string alias () const override
 function to return any aliases to the algorithm; A default implementation is provided More...
 
const std::string aliasDeprecated () const override
 Expiration date (in ISO8601 format) for the algorithm aliases; default implementation for no expiration date. More...
 
const std::string helpURL () const override
 function to return URL for algorithm documentation; A default implementation is provided. More...
 
template<typename T , typename = typename std::enable_if<std::is_convertible<T *, MatrixWorkspace *>::value>::type>
std::tuple< std::shared_ptr< T >, Indexing::SpectrumIndexSet > getWorkspaceAndIndices (const std::string &name) const
 
template<typename T1 , typename T2 , typename = typename std::enable_if<std::is_convertible<T1 *, MatrixWorkspace *>::value>::type, typename = typename std::enable_if<std::is_convertible<T2 *, std::string *>::value || std::is_convertible<T2 *, std::vector<int64_t> *>::value>::type>
void setWorkspaceInputProperties (const std::string &name, const std::shared_ptr< T1 > &wksp, IndexType type, const T2 &list)
 
template<typename T1 , typename T2 , typename = typename std::enable_if<std::is_convertible<T1 *, MatrixWorkspace *>::value>::type, typename = typename std::enable_if<std::is_convertible<T2 *, std::string *>::value || std::is_convertible<T2 *, std::vector<int64_t> *>::value>::type>
void setWorkspaceInputProperties (const std::string &name, const std::string &wsName, IndexType type, const T2 &list)
 
const std::string workspaceMethodName () const override
 
const std::vector< std::string > workspaceMethodOn () const override
 
const std::string workspaceMethodInputProperty () const override
 
AlgorithmID getAlgorithmID () const override
 Algorithm ID. More...
 
virtual void addObserver (const Poco::AbstractObserver &observer) const =0
 Add an observer for a notification. More...
 
virtual const std::string alias () const =0
 function to return any aliases of the algorithm. More...
 
virtual const std::string aliasDeprecated () const =0
 Expiration date (in ISO8601 format) for the algorithm aliases. Empty if no expiration date. More...
 
virtual void cancel ()=0
 Raises the cancel flag. More...
 
virtual const std::vector< std::string > categories () const =0
 Function to return all of the categories that contain this algorithm. More...
 
virtual const std::string category () const =0
 function to return a category of the algorithm. More...
 
virtual const std::string categorySeparator () const =0
 Function to return the separator token for the category string. More...
 
virtual void enableHistoryRecordingForChild (const bool on)=0
 If true history will be recorded for a child. More...
 
virtual bool execute ()=0
 System execution. More...
 
virtual void executeAsChildAlg ()=0
 Execute as a Child Algorithm, with try/catch. More...
 
virtual Poco::ActiveResult< bool > executeAsync ()=0
 Asynchronous execution of the algorithm. More...
 
virtual ExecutionState executionState () const =0
 Gets the current execution state. More...
 
virtual AlgorithmID getAlgorithmID () const =0
 Algorithm ID. More...
 
virtual bool getAlgStartupLogging () const =0
 get the state of Logging of start and end messages More...
 
virtual bool getAlwaysStoreInADS () const =0
 To query whether the output is stored in the analysis data service. More...
 
virtual int getLoggingOffset () const =0
 returns the logging priority offset More...
 
virtual const std::string helpURL () const =0
 function to return an optional URL for documentation. More...
 
virtual void initialize ()=0
 Initialization method invoked by the framework. More...
 
virtual bool isChild () const =0
 To query whether algorithm is a child. Default to false. More...
 
virtual bool isExecuted () const =0
 Check whether the algorithm has been executed sucessfully. More...
 
virtual bool isInitialized () const =0
 Check whether the algorithm is initialized properly. More...
 
virtual bool isLogging () const =0
 returns the status of logging, True = enabled More...
 
virtual bool isReadyForGarbageCollection () const =0
 True if the algorithm is ready for garbage collection. More...
 
virtual bool isRunning () const =0
 True if the algorithm is running. More...
 
virtual const std::string name () const =0
 function to return a name of the algorithm, must be overridden in all algorithms More...
 
virtual void removeObserver (const Poco::AbstractObserver &observer) const =0
 Remove an observer. More...
 
virtual ResultState resultState () const =0
 Gets the currnet result State. More...
 
virtual const std::vector< std::string > seeAlso () const =0
 Function to return all of the seeAlso algorithms related to this algorithm. More...
 
virtual void setAlgStartupLogging (const bool enabled)=0
 disable Logging of start and end messages More...
 
virtual void setAlwaysStoreInADS (const bool doStore)=0
 Set whether we always store the output in the analysis data service. More...
 
virtual void setChild (const bool isChild)=0
 To set whether algorithm is a child. More...
 
virtual void setChildEndProgress (const double endProgress) const =0
 setting the child end progress More...
 
virtual void setChildStartProgress (const double startProgress) const =0
 setting the child start progress More...
 
virtual void setLogging (const bool value)=0
 Logging can be disabled by passing a value of false. More...
 
virtual void setLoggingOffset (const int value)=0
 gets the logging priority offset More...
 
virtual void setRethrows (const bool rethrow)=0
 To query whether an algorithm should rethrow exceptions when executing. More...
 
virtual const std::string summary () const =0
 function returns a summary message that will be displayed in the default GUI, and in the help. More...
 
virtual ::Json::Value toJson () const =0
 Serialize an algorithm as Json. More...
 
virtual std::string toString () const =0
 Serialize an algorithm. More...
 
virtual std::map< std::string, std::string > validateInputs ()=0
 Method checking errors on ALL the inputs, before execution. More...
 
virtual int version () const =0
 function to return a version of the algorithm, must be overridden in all algorithms More...
 
Algorithms As Methods
- Public Member Functions inherited from Mantid::Kernel::IPropertyManager
virtual ::Json::Value asJson (bool withDefaultValues=false) const =0
 Return the property manager serialized as a json object. More...
 
virtual std::string asString (bool withDefaultValues=false) const =0
 Return the property manager serialized as a string. More...
 
virtual void declareOrReplaceProperty (std::unique_ptr< Property > p, const std::string &doc="")=0
 Function to declare properties (i.e. store them) More...
 
void declareProperty (const std::string &name, const char *value, const std::string &doc, IValidator_sptr validator=std::make_shared< NullValidator >(), const unsigned int direction=Direction::Input)
 Specialised version of declareProperty template method to prevent the creation of a PropertyWithValue of type const char* if an argument in quotes is passed (it will be converted to a string). More...
 
void declareProperty (const std::string &name, const char *value, const unsigned int direction)
 Add a property of string type to the list of managed properties. More...
 
void declareProperty (const std::string &name, const char *value, IValidator_sptr validator=std::make_shared< NullValidator >(), const std::string &doc=std::string(), const unsigned int direction=Direction::Input)
 Specialised version of declareProperty template method to prevent the creation of a PropertyWithValue of type const char* if an argument in quotes is passed (it will be converted to a string). More...
 
template<typename T >
void declareProperty (const std::string &name, T value, const std::string &doc, const unsigned int direction=Direction::Input)
 Add a property to the list of managed properties with no validator. More...
 
template<typename T >
void declareProperty (const std::string &name, T value, const unsigned int direction)
 Add a property of the template type to the list of managed properties. More...
 
template<typename T >
void declareProperty (const std::string &name, T value, IValidator_sptr validator=std::make_shared< NullValidator >(), const std::string &doc="", const unsigned int direction=Direction::Input)
 Add a property of the template type to the list of managed properties. More...
 
virtual void declareProperty (std::unique_ptr< Property > p, const std::string &doc="")=0
 Function to declare properties (i.e. store them) More...
 
virtual bool existsProperty (const std::string &name) const =0
 Checks whether the named property is already in the list of managed property. More...
 
virtual void filterByProperty (const TimeSeriesProperty< bool > &, const std::vector< std::string > &)=0
 
virtual void filterByTime (const Types::Core::DateAndTime &, const Types::Core::DateAndTime &)=0
 
virtual std::vector< std::string > getDeclaredPropertyNames () const noexcept=0
 Get the list of managed property names. More...
 
virtual PropertygetPointerToProperty (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...
 
IPropertyManagersetProperty (const std::string &name, const char *value)
 Specialised version of setProperty template method to handle const char *. More...
 
IPropertyManagersetProperty (const std::string &name, const std::string &value)
 Specialised version of setProperty template method to handle std::string. More...
 
template<typename T >
IPropertyManagersetProperty (const std::string &name, const T &value)
 Templated method to set the value of a PropertyWithValue. More...
 
template<typename T >
IPropertyManagersetProperty (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< PropertytakeProperty (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

API::MatrixWorkspace_sptr calculateResolutionTable ()
 
void createCalTableFromExisting ()
 Read a calibration table workspace provided by user, or load from a file provided by User. More...
 
void createCalTableNew ()
 Initialize the calibration table workspace. More...
 
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) More...
 
std::pair< API::MatrixWorkspace_sptr, API::MatrixWorkspace_sptrcreateTOFPeakCenterFitWindowWorkspaces (const API::MatrixWorkspace_sptr &dataws, const std::vector< double > &peakWindowMaxInDSpacing)
 NEW: convert peak positions in dSpacing to peak centers workspace. More...
 
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) More...
 
void exec () override
 Execute the algorithm. More...
 
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. More...
 
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. More...
 
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. More...
 
void init () override
 Initialize the algorithm's properties. More...
 
API::MatrixWorkspace_sptr load (const std::string &filename)
 
API::MatrixWorkspace_sptr loadAndBin ()
 load input workspace and rebin with parameters "TofBinning" provided by User More...
 
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" More...
 
std::map< std::string, std::string > validateInputs () override
 Method checking errors on ALL the inputs, before execution. More...
 

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}
 
double m_tofMax {0.}
 
double m_tofMin {0.}
 
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. 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 PropertygetPointerToPropertyOrdinal (const int &index) const =0
 Get a property by an index. More...
 
template<typename 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< AlgorithmHistorym_history
 Pointer to the history for the algorithm being executed. More...
 
Kernel::Logger m_log
 Logger for this algorithm. More...
 
Kernel::Loggerg_log
 
std::shared_ptr< AlgorithmHistorym_parentHistory
 Pointer to the parent history object (if set) More...
 
std::vector< WorkspaceVectorm_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

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 ( )
default

Destructor.

Member Function Documentation

◆ calculateResolutionTable()

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

Definition at line 1269 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 178 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 1114 of file PDCalibration.cpp.

References Mantid::API::Algorithm::createChildAlgorithm(), Mantid::API::Algorithm::getProperty(), getTOFminmax(), m_calibrationTable, m_detidToRow, m_hasDasIds, m_tofMax, m_tofMin, and Mantid::API::ColumnVector< T >::size().

Referenced by exec().

◆ 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 1178 of file PDCalibration.cpp.

References Mantid::API::Algorithm::createChildAlgorithm(), m_calibrationTable, m_detidToRow, m_hasDasIds, m_uncalibratedWS, and Mantid::Kernel::IPropertyManager::setProperty().

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 1223 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.

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-sapcing (if 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 1336 of file PDCalibration.cpp.

References Mantid::Kernel::difa, Mantid::Kernel::difc, dSpacingWindows(), Mantid::API::Algorithm::g_log, getDSpacingToTof(), Mantid::Kernel::Logger::information(), m_peaksInDspacing, PARALLEL_CHECK_INTERRUPT_REGION, PARALLEL_END_INTERRUPT_REGION, PARALLEL_START_INTERRUPT_REGION, PRAGMA_OMP, Mantid::Kernel::ProgressBase::report(), and Mantid::Kernel::tzero.

Referenced by exec().

◆ 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 965 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 362 of file PDCalibration.cpp.

References calculateResolutionTable(), createCalTableFromExisting(), createCalTableNew(), Mantid::API::Algorithm::createChildAlgorithm(), createInformationWorkspaces(), createTOFPeakCenterFitWindowWorkspaces(), Mantid::API::Algorithm::declareProperty(), Mantid::Algorithms::PDCalibration::FittedPeaks::detid, Mantid::Kernel::difa, Mantid::Kernel::difc, dSpacingWindows(), fitDIFCtZeroDIFA_LM(), Mantid::API::Algorithm::g_log, getDSpacingToTof(), Mantid::API::Algorithm::getProperty(), Mantid::API::Algorithm::getPropertyValue(), height, Mantid::Kernel::Logger::information(), Mantid::Kernel::Unit::initialize(), Mantid::Kernel::SingletonHolder< T >::Instance(), Mantid::Algorithms::PDCalibration::FittedPeaks::inTofWindows, loadAndBin(), m_calibrationTable, m_detidToRow, m_difaMax, m_difaMin, m_numberMaxParams, m_peakHeightTable, m_peakPositionTable, m_peaksInDspacing, m_peakWidthTable, m_tofMax, m_tofMin, m_tzeroMax, m_tzeroMin, m_uncalibratedWS, Mantid::Kernel::Logger::notice(), Mantid::Kernel::Direction::Output, 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 880 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 1005 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 1053 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

◆ load()

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

◆ loadAndBin()

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

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

Definition at line 1082 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 172 of file PDCalibration.cpp.

◆ rebin()

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

◆ seeAlso()

const std::vector< std::string > Mantid::Algorithms::PDCalibration::seeAlso ( ) const
inlineoverridevirtual

Function to return all of the seeAlso algorithms related to this algorithm.

Implements Mantid::API::IAlgorithm.

Definition at line 29 of file PDCalibration.h.

◆ setCalibrationValues()

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

◆ 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 1309 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 181 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 298 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 175 of file PDCalibration.cpp.

Member Data Documentation

◆ m_calibrationTable

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

◆ m_detidToRow

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

◆ m_difaMax

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

Definition at line 72 of file PDCalibration.h.

Referenced by exec(), and fitDIFCtZeroDIFA_LM().

◆ m_difaMin

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

Definition at line 71 of file PDCalibration.h.

Referenced by exec(), and fitDIFCtZeroDIFA_LM().

◆ m_hasDasIds

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

◆ m_numberMaxParams

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

Definition at line 74 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 64 of file PDCalibration.h.

Referenced by createInformationWorkspaces(), and exec().

◆ m_peakPositionTable

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

Definition at line 62 of file PDCalibration.h.

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

◆ m_peaksInDspacing

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

◆ m_peakWidthTable

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

Definition at line 63 of file PDCalibration.h.

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

◆ m_tofMax

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

Definition at line 68 of file PDCalibration.h.

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

◆ m_tofMin

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

Definition at line 67 of file PDCalibration.h.

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

◆ m_tzeroMax

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

Definition at line 70 of file PDCalibration.h.

Referenced by exec(), and fitDIFCtZeroDIFA_LM().

◆ m_tzeroMin

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

Definition at line 69 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 60 of file PDCalibration.h.

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


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