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Public Member Functions | Private Member Functions | Private Attributes | List of all members
Mantid::Crystal::PredictPeaks Class Referencefinal

Using a known crystal lattice and UB matrix, predict where single crystal peaks should be found in detector/TOF space. More...

#include <PredictPeaks.h>

Inheritance diagram for Mantid::Crystal::PredictPeaks:
Mantid::API::Algorithm Mantid::API::IAlgorithm Mantid::Kernel::IPropertyManager

Public Member Functions

const std::string category () const override
 Algorithm's category for identification. More...
 
const std::string name () const override
 Algorithm's name for identification. More...
 
 PredictPeaks ()
 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 for identification. 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::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 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

void calculateQAndAddToOutput (const Kernel::V3D &hkl, const Kernel::DblMatrix &orientedUB, const Kernel::DblMatrix &goniometerMatrix)
 Calculates Q from HKL and adds a peak to the output workspace. More...
 
void calculateQAndAddToOutputLeanElastic (const Kernel::V3D &hkl, const Kernel::DblMatrix &UB)
 Calculates Q from HKL and adds a peak to the output workspace. More...
 
void checkBeamDirection () const
 Checks that the beam direction is +Z, throws exception otherwise. More...
 
void exec () override
 Run the algorithm. More...
 
void fillPossibleHKLsUsingGenerator (const Geometry::OrientedLattice &orientedLattice, std::vector< Kernel::V3D > &possibleHKLs) const
 Fills possibleHKLs with all HKLs that are allowed within d- and lambda-limits. More...
 
void fillPossibleHKLsUsingPeaksWorkspace (const API::IPeaksWorkspace_sptr &peaksWorkspace, std::vector< Kernel::V3D > &possibleHKLs) const
 Fills possibleHKLs with all HKLs from the supplied PeaksWorkspace. More...
 
std::tuple< Kernel::V3D, double > getPeakParametersFromQ (const Kernel::V3D &q) const
 Get the predicted detector direction from Q. More...
 
void init () override
 Initialise the properties. More...
 
void logNumberOfPeaksFound (size_t allowedPeakCount) const
 Log the number of peaks found to fall on and off detectors. More...
 
void setInstrumentFromInputWorkspace (const API::ExperimentInfo_sptr &inWS)
 Tries to set the internally stored instrument from an ExperimentInfo-object. More...
 
void setReferenceFrameAndBeamDirection ()
 Cache the reference frame and beam direction from the instrument. More...
 
void setRunNumberFromInputWorkspace (const API::ExperimentInfo_sptr &inWS)
 Sets the run number from the supplied ExperimentInfo or throws an exception. More...
 
void setStructureFactorCalculatorFromSample (const API::Sample &sample)
 Assigns a StructureFactorCalculator if available in sample. More...
 

Private Attributes

std::unique_ptr< API::DetectorSearcherm_detectorCacheSearch
 Detector search cache for fast look-up of detectors. More...
 
int m_edge
 Number of edge pixels with no peaks. More...
 
Geometry::Instrument_const_sptr m_inst
 Instrument reference. More...
 
bool m_leanElasticPeak = false
 
Mantid::API::IPeaksWorkspace_sptr m_pw
 Output peaks workspace. More...
 
double m_qConventionFactor
 
Kernel::V3D m_refBeamDir
 Direction of the beam for this instrument. More...
 
std::vector< Mantid::Geometry::ReflectionCondition_sptrm_refConds
 Reflection conditions possible. More...
 
std::shared_ptr< const Geometry::ReferenceFramem_refFrame
 Reference frame for the instrument. More...
 
int m_runNumber
 Run number of input workspace. More...
 
Geometry::StructureFactorCalculator_sptr m_sfCalculator
 

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

Using a known crystal lattice and UB matrix, predict where single crystal peaks should be found in detector/TOF space.

Creates a PeaksWorkspace containing the peaks at the expected positions.

Author
Janik Zikovsky
Date
2011-04-29 16:30:52.986094

Definition at line 33 of file PredictPeaks.h.

Constructor & Destructor Documentation

◆ PredictPeaks()

Mantid::Crystal::PredictPeaks::PredictPeaks ( )

Constructor.

Definition at line 45 of file PredictPeaks.cpp.

Member Function Documentation

◆ calculateQAndAddToOutput()

void Mantid::Crystal::PredictPeaks::calculateQAndAddToOutput ( const Kernel::V3D hkl,
const Kernel::DblMatrix orientedUB,
const Kernel::DblMatrix goniometerMatrix 
)
private

Calculates Q from HKL and adds a peak to the output workspace.

This method takes HKL and uses the oriented UB matrix (UB multiplied by the goniometer matrix) to calculate Q. It then creates a Peak-object using that Q-vector and the internally stored instrument. If the corresponding diffracted beam intersects with a detector, the peak is added to the output- workspace.

Parameters
hkl
orientedUB
goniometerMatrix

Definition at line 554 of file PredictPeaks.cpp.

References Mantid::Geometry::Track::back(), Mantid::Geometry::edgePixel(), getPeakParametersFromQ(), Mantid::API::Algorithm::getProperty(), m_detectorCacheSearch, m_edge, m_inst, m_pw, m_qConventionFactor, m_runNumber, and m_sfCalculator.

Referenced by exec().

◆ calculateQAndAddToOutputLeanElastic()

void Mantid::Crystal::PredictPeaks::calculateQAndAddToOutputLeanElastic ( const Kernel::V3D hkl,
const Kernel::DblMatrix UB 
)
private

Calculates Q from HKL and adds a peak to the output workspace.

This method takes HKL and uses the UB multiplied to calculate Q sample. It then creates a LeanElasticPeak-object using that Q-vector.

Parameters
hkl
UB

Definition at line 631 of file PredictPeaks.cpp.

References m_pw, m_qConventionFactor, m_runNumber, and m_sfCalculator.

Referenced by exec().

◆ category()

const std::string Mantid::Crystal::PredictPeaks::category ( ) const
inlineoverridevirtual

Algorithm's category for identification.

Reimplemented from Mantid::API::Algorithm.

Definition at line 50 of file PredictPeaks.h.

◆ checkBeamDirection()

void Mantid::Crystal::PredictPeaks::checkBeamDirection ( ) const
private

Checks that the beam direction is +Z, throws exception otherwise.

Definition at line 437 of file PredictPeaks.cpp.

References fabs, m_inst, Mantid::Kernel::V3D::X(), and Mantid::Kernel::V3D::Y().

Referenced by exec().

◆ exec()

void Mantid::Crystal::PredictPeaks::exec ( )
overrideprivatevirtual

◆ fillPossibleHKLsUsingGenerator()

void Mantid::Crystal::PredictPeaks::fillPossibleHKLsUsingGenerator ( const Geometry::OrientedLattice orientedLattice,
std::vector< Kernel::V3D > &  possibleHKLs 
) const
private

◆ fillPossibleHKLsUsingPeaksWorkspace()

void Mantid::Crystal::PredictPeaks::fillPossibleHKLsUsingPeaksWorkspace ( const API::IPeaksWorkspace_sptr peaksWorkspace,
std::vector< Kernel::V3D > &  possibleHKLs 
) const
private

Fills possibleHKLs with all HKLs from the supplied PeaksWorkspace.

Definition at line 490 of file PredictPeaks.cpp.

References Mantid::Geometry::IPeak::getHKL(), Mantid::API::Algorithm::getProperty(), Mantid::Crystal::qConventionFactor(), and Mantid::Kernel::V3D::round().

Referenced by exec().

◆ getPeakParametersFromQ()

std::tuple< V3D, double > Mantid::Crystal::PredictPeaks::getPeakParametersFromQ ( const Kernel::V3D q) const
private

Get the predicted detector direction from Q.

Get the detector direction and wavelength of a peak from it's QLab vector.

Parameters
q:: the q lab vector for this peak
Returns
a tuple containing the detector direction and the wavelength

Definition at line 656 of file PredictPeaks.cpp.

References m_qConventionFactor, m_refBeamDir, m_refFrame, Mantid::Kernel::V3D::norm(), Mantid::Kernel::V3D::normalize(), and Mantid::Kernel::V3D::scalar_prod().

Referenced by calculateQAndAddToOutput().

◆ init()

void Mantid::Crystal::PredictPeaks::init ( )
overrideprivatevirtual

◆ logNumberOfPeaksFound()

void Mantid::Crystal::PredictPeaks::logNumberOfPeaksFound ( size_t  allowedPeakCount) const
private

Log the number of peaks found to fall on and off detectors.

Parameters
allowedPeakCount:: number of candidate peaks found

Definition at line 391 of file PredictPeaks.cpp.

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

Referenced by exec().

◆ name()

const std::string Mantid::Crystal::PredictPeaks::name ( ) const
inlineoverridevirtual

Algorithm's name for identification.

Implements Mantid::API::Algorithm.

Definition at line 38 of file PredictPeaks.h.

◆ seeAlso()

const std::vector< std::string > Mantid::Crystal::PredictPeaks::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 48 of file PredictPeaks.h.

◆ setInstrumentFromInputWorkspace()

void Mantid::Crystal::PredictPeaks::setInstrumentFromInputWorkspace ( const API::ExperimentInfo_sptr inWS)
private

Tries to set the internally stored instrument from an ExperimentInfo-object.

Definition at line 418 of file PredictPeaks.cpp.

References m_inst.

Referenced by exec().

◆ setReferenceFrameAndBeamDirection()

void Mantid::Crystal::PredictPeaks::setReferenceFrameAndBeamDirection ( )
private

Cache the reference frame and beam direction from the instrument.

Cache the reference frame and beam direction using the instrument.

Definition at line 671 of file PredictPeaks.cpp.

References m_inst, m_refBeamDir, and m_refFrame.

Referenced by exec().

◆ setRunNumberFromInputWorkspace()

void Mantid::Crystal::PredictPeaks::setRunNumberFromInputWorkspace ( const API::ExperimentInfo_sptr inWS)
private

Sets the run number from the supplied ExperimentInfo or throws an exception.

Definition at line 428 of file PredictPeaks.cpp.

References m_runNumber.

Referenced by exec().

◆ setStructureFactorCalculatorFromSample()

void Mantid::Crystal::PredictPeaks::setStructureFactorCalculatorFromSample ( const API::Sample sample)
private

Assigns a StructureFactorCalculator if available in sample.

This method constructs a StructureFactorCalculator using the CrystalStructure stored in sample if available. For consistency it sets the OrientedLattice in the sample as the unit cell of the crystal structure.

Additionally, the property CalculateStructureFactors is taken into account. If it's disabled, the calculator will not be assigned, disabling structure factor calculation.

Parameters
sample:: Sample, potentially with crystal structure

Definition at line 530 of file PredictPeaks.cpp.

References Mantid::API::Sample::getCrystalStructure(), Mantid::API::Sample::getOrientedLattice(), Mantid::API::Algorithm::getProperty(), Mantid::API::Sample::hasCrystalStructure(), m_sfCalculator, and Mantid::Geometry::CrystalStructure::setCell().

Referenced by exec().

◆ summary()

const std::string Mantid::Crystal::PredictPeaks::summary ( ) const
inlineoverridevirtual

Summary of algorithms purpose.

Implements Mantid::API::Algorithm.

Definition at line 40 of file PredictPeaks.h.

◆ version()

int Mantid::Crystal::PredictPeaks::version ( ) const
inlineoverridevirtual

Algorithm's version for identification.

Implements Mantid::API::Algorithm.

Definition at line 47 of file PredictPeaks.h.

Member Data Documentation

◆ m_detectorCacheSearch

std::unique_ptr<API::DetectorSearcher> Mantid::Crystal::PredictPeaks::m_detectorCacheSearch
private

Detector search cache for fast look-up of detectors.

Definition at line 88 of file PredictPeaks.h.

Referenced by calculateQAndAddToOutput(), and exec().

◆ m_edge

int Mantid::Crystal::PredictPeaks::m_edge
private

Number of edge pixels with no peaks.

Definition at line 83 of file PredictPeaks.h.

Referenced by calculateQAndAddToOutput(), and exec().

◆ m_inst

Geometry::Instrument_const_sptr Mantid::Crystal::PredictPeaks::m_inst
private

◆ m_leanElasticPeak

bool Mantid::Crystal::PredictPeaks::m_leanElasticPeak = false
private

Definition at line 100 of file PredictPeaks.h.

Referenced by exec().

◆ m_pw

Mantid::API::IPeaksWorkspace_sptr Mantid::Crystal::PredictPeaks::m_pw
private

Output peaks workspace.

Definition at line 98 of file PredictPeaks.h.

Referenced by calculateQAndAddToOutput(), calculateQAndAddToOutputLeanElastic(), exec(), and logNumberOfPeaksFound().

◆ m_qConventionFactor

double Mantid::Crystal::PredictPeaks::m_qConventionFactor
private

◆ m_refBeamDir

Kernel::V3D Mantid::Crystal::PredictPeaks::m_refBeamDir
private

Direction of the beam for this instrument.

Definition at line 96 of file PredictPeaks.h.

Referenced by getPeakParametersFromQ(), and setReferenceFrameAndBeamDirection().

◆ m_refConds

std::vector<Mantid::Geometry::ReflectionCondition_sptr> Mantid::Crystal::PredictPeaks::m_refConds
private

Reflection conditions possible.

Definition at line 86 of file PredictPeaks.h.

Referenced by fillPossibleHKLsUsingGenerator(), and init().

◆ m_refFrame

std::shared_ptr<const Geometry::ReferenceFrame> Mantid::Crystal::PredictPeaks::m_refFrame
private

Reference frame for the instrument.

Definition at line 94 of file PredictPeaks.h.

Referenced by getPeakParametersFromQ(), and setReferenceFrameAndBeamDirection().

◆ m_runNumber

int Mantid::Crystal::PredictPeaks::m_runNumber
private

Run number of input workspace.

Definition at line 90 of file PredictPeaks.h.

Referenced by calculateQAndAddToOutput(), calculateQAndAddToOutputLeanElastic(), and setRunNumberFromInputWorkspace().

◆ m_sfCalculator

Geometry::StructureFactorCalculator_sptr Mantid::Crystal::PredictPeaks::m_sfCalculator
private

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