#include <LeBailFit.h>
Public Types | |
| enum | FunctionMode { CALCULATION , FIT , BACKGROUNDPROCESS , MONTECARLO } |
| Enumerate. More... | |
 Public Types inherited from Mantid::API::Algorithm | |
| using | WorkspaceVector = std::vector< std::shared_ptr< Workspace > > |
Public Member Functions | |
| const std::string | category () const override |
| Algorithm's category for identification overriding a virtual method. | |
| LeBailFit () | |
| Constructor. | |
| const std::string | name () const override |
| Algorithm's name for identification overriding a virtual method. | |
| const std::vector< std::string > | seeAlso () const override |
| Function to return all of the seeAlso (these are not validated) algorithms related to this algorithm.A default implementation is provided. | |
| const std::string | summary () const override |
| Summary of algorithms purpose. | |
| int | version () const override |
| Algorithm's version for identification overriding a virtual method. | |
| Public Member Functions inherited from Mantid::API::Algorithm | |
| Algorithm () | |
| Constructor. | |
| Algorithm (const Algorithm &)=delete | |
| Algorithm & | operator= (const Algorithm &)=delete |
| ~Algorithm () override | |
| Virtual destructor. | |
| void | initialize () override |
| Initialization method invoked by the framework. | |
| bool | execute () override final |
| The actions to be performed by the algorithm on a dataset. | |
| void | addTimer (const std::string &name, const Kernel::time_point_ns &begin, const Kernel::time_point_ns &end) |
| void | executeAsChildAlg () override |
| Execute as a Child Algorithm. | |
| std::map< std::string, std::string > | validateInputs () override |
| Perform validation of ALL the input properties of the algorithm. | |
| ExecutionState | executionState () const override |
| Gets the current execution state. | |
| ResultState | resultState () const override |
| Gets the current result State. | |
| bool | isInitialized () const override |
| Has the Algorithm already been initialized. | |
| bool | isExecuted () const override |
| Has the Algorithm already been executed successfully. | |
| bool | isRunning () const override |
| True if the algorithm is running. | |
| bool | isReadyForGarbageCollection () const override |
| True if the algorithm is ready for garbage collection. | |
| bool | isChild () const override |
| To query whether algorithm is a child. | |
| void | setChild (const bool isChild) override |
| To set whether algorithm is a child. | |
| void | enableHistoryRecordingForChild (const bool on) override |
| Change the state of the history recording flag. | |
| bool | isRecordingHistoryForChild () |
| void | setAlwaysStoreInADS (const bool doStore) override |
| Do we ALWAYS store in the AnalysisDataService? This is set to true for python algorithms' child algorithms. | |
| bool | getAlwaysStoreInADS () const override |
| Returns true if we always store in the AnalysisDataService. | |
| void | setRethrows (const bool rethrow) override |
| Set whether the algorithm will rethrow exceptions. | |
| Poco::ActiveResult< bool > | executeAsync () override |
| Asynchronous execution. | |
| void | addObserver (const Poco::AbstractObserver &observer) const override |
| Add an observer for a notification. | |
| void | removeObserver (const Poco::AbstractObserver &observer) const override |
| Remove an observer. | |
| void | cancel () override |
| Raises the cancel flag. | |
| bool | getCancel () const |
| Returns the cancellation state. | |
| Kernel::Logger & | getLogger () const |
| Returns a reference to the logger. | |
| void | setLogging (const bool value) override |
| Logging can be disabled by passing a value of false. | |
| bool | isLogging () const override |
| returns the status of logging, True = enabled | |
| void | setLoggingOffset (const int value) override |
| gets the logging priority offset | |
| int | getLoggingOffset () const override |
| returns the logging priority offset | |
| void | setAlgStartupLogging (const bool enabled) override |
| disable Logging of start and end messages | |
| bool | getAlgStartupLogging () const override |
| get the state of Logging of start and end messages | |
| void | setChildStartProgress (const double startProgress) const override |
| setting the child start progress | |
| void | setChildEndProgress (const double endProgress) const override |
| setting the child end progress | |
| std::string | toString () const override |
| Serialize an object to a string. | |
| ::Json::Value | toJson () const override |
| Serialize an object to a json object. | |
| virtual std::shared_ptr< Algorithm > | createChildAlgorithm (const std::string &name, const double startProgress=-1., const double endProgress=-1., const bool enableLogging=true, const int &version=-1) |
| Create a Child Algorithm. | |
| void | setupAsChildAlgorithm (const Algorithm_sptr &algorithm, const double startProgress=-1., const double endProgress=-1., const bool enableLogging=true) |
| Setup algorithm as child algorithm. | |
| void | trackAlgorithmHistory (std::shared_ptr< AlgorithmHistory > parentHist) |
| set whether we wish to track the child algorithm's history and pass it the parent object to fill. | |
| void | findWorkspaces (WorkspaceVector &workspaces, unsigned int direction, bool checkADS=false) const |
| Populate lists of the workspace properties for a given direction (InOut workspaces are included in both input/output) | |
| virtual bool | checkGroups () |
| Check the input workspace properties for groups. | |
| virtual bool | processGroups () |
| Process WorkspaceGroup inputs. | |
| void | copyNonWorkspaceProperties (IAlgorithm *alg, int periodNum) |
| Copy all the non-workspace properties from this to alg. | |
| void | declareProperty (std::unique_ptr< Kernel::Property > p, const std::string &doc="") override |
| Add a property to the list of managed properties. | |
| void | declareOrReplaceProperty (std::unique_ptr< Kernel::Property > p, const std::string &doc="") override |
| Add or replace property in the list of managed properties. | |
| void | resetProperties () override |
| Reset property values back to initial values (blank or default values) | |
| void | setProperties (const std::string &propertiesJson, const std::unordered_set< std::string > &ignoreProperties=std::unordered_set< std::string >(), bool createMissing=false) override |
| Set the ordered list of properties by one string of values, separated by semicolons. | |
| void | setProperties (const ::Json::Value &jsonValue, const std::unordered_set< std::string > &ignoreProperties=std::unordered_set< std::string >(), bool createMissing=false) override |
| Sets all the declared properties from a json object. | |
| void | setPropertiesWithString (const std::string &propertiesString, const std::unordered_set< std::string > &ignoreProperties=std::unordered_set< std::string >()) override |
| Sets all the declared properties from a string. | |
| void | setPropertyValue (const std::string &name, const std::string &value) override |
| Set the value of a property by string N.B. | |
| void | setPropertyValueFromJson (const std::string &name, const Json::Value &value) override |
| Set the value of a property by Json::Value object. | |
| void | setPropertyOrdinal (const int &index, const std::string &value) override |
| Set the value of a property by an index N.B. | |
| virtual void | copyPropertiesFrom (const Algorithm &alg) |
| Make m_properties point to the same PropertyManager as alg.m_properties. | |
| bool | existsProperty (const std::string &name) const override |
| Checks whether the named property is already in the list of managed property. | |
| bool | validateProperties () const override |
| Validates all the properties in the collection. | |
| size_t | propertyCount () const override |
| Count the number of properties under management. | |
| std::string | getPropertyValue (const std::string &name) const override |
| Get the value of a property as a string. | |
| const std::vector< Kernel::Property * > & | getProperties () const override |
| Get the list of managed properties. | |
| std::vector< std::string > | getDeclaredPropertyNames () const noexcept override |
| Return the list of declared property names. | |
| TypedValue | getProperty (const std::string &name) const override |
| Get the value of a property. | |
| std::string | asString (bool withDefaultValues=false) const override |
| Return the property manager serialized as a string. | |
| ::Json::Value | asJson (bool withDefaultValues=false) const override |
| Return the property manager serialized as a json object. | |
| bool | isDefault (const std::string &name) const |
| void | removeProperty (const std::string &name, const bool delproperty=true) override |
| Removes the property from management. | |
| std::unique_ptr< Kernel::Property > | takeProperty (const size_t index) override |
| Removes the property from management and returns a pointer to it. | |
| void | clear () override |
| Clears all properties under management. | |
| void | afterPropertySet (const std::string &) override |
| Override this method to perform a custom action right after a property was set. | |
| Kernel::Property * | getPointerToProperty (const std::string &name) const override |
| Get a property by name. | |
| Kernel::Property * | getPointerToPropertyOrdinal (const int &index) const override |
| Get a property by an index. | |
| virtual void | declareProperty (std::unique_ptr< Property > p, const std::string &doc="")=0 |
| Function to declare properties (i.e. store them) | |
| template<typename T > | |
| void | declareProperty (const std::string &name, T value, IValidator_sptr validator=std::make_shared< NullValidator >(), const std::string &doc="", const unsigned int direction=Direction::Input) |
| Add a property of the template type to the list of managed properties. | |
| template<typename T > | |
| void | declareProperty (const std::string &name, T value, const std::string &doc, const unsigned int direction=Direction::Input) |
| Add a property to the list of managed properties with no validator. | |
| template<typename T > | |
| void | declareProperty (const std::string &name, T value, const unsigned int direction) |
| Add a property of the template type to the list of managed properties. | |
| void | declareProperty (const std::string &name, const char *value, IValidator_sptr validator=std::make_shared< NullValidator >(), const std::string &doc=std::string(), const unsigned int direction=Direction::Input) |
| Specialised version of declareProperty template method to prevent the creation of a PropertyWithValue of type const char* if an argument in quotes is passed (it will be converted to a string). | |
| void | declareProperty (const std::string &name, const char *value, const std::string &doc, IValidator_sptr validator=std::make_shared< NullValidator >(), const unsigned int direction=Direction::Input) |
| Specialised version of declareProperty template method to prevent the creation of a PropertyWithValue of type const char* if an argument in quotes is passed (it will be converted to a string). | |
| void | declareProperty (const std::string &name, const char *value, const unsigned int direction) |
| Add a property of string type to the list of managed properties. | |
| const std::vector< std::string > | categories () const override |
| Function to return all of the categories that contain this algorithm. | |
| const std::string | categorySeparator () const override |
| Function to return the separator token for the category string. | |
| const std::string | alias () const override |
| function to return any aliases to the algorithm; A default implementation is provided | |
| const std::string | aliasDeprecated () const override |
| Expiration date (in ISO8601 format) for the algorithm aliases; default implementation for no expiration date. | |
| const std::string | helpURL () const override |
| function to return URL for algorithm documentation; A default implementation is provided. | |
| template<typename T , typename = typename std::enable_if<std::is_convertible<T *, MatrixWorkspace *>::value>::type> | |
| std::tuple< std::shared_ptr< T >, Indexing::SpectrumIndexSet > | getWorkspaceAndIndices (const std::string &name) const |
| Mechanism for retriving the index property. | |
| template<typename T1 , typename T2 , typename = typename std::enable_if<std::is_convertible<T1 *, MatrixWorkspace *>::value>::type, typename = typename std::enable_if<std::is_convertible<T2 *, std::string *>::value || std::is_convertible<T2 *, std::vector<int64_t> *>::value>::type> | |
| void | setWorkspaceInputProperties (const std::string &name, const std::shared_ptr< T1 > &wksp, IndexType type, const T2 &list) |
| Mechanism for setting the index property with a workspace shared pointer. | |
| template<typename T1 , typename T2 , typename = typename std::enable_if<std::is_convertible<T1 *, MatrixWorkspace *>::value>::type, typename = typename std::enable_if<std::is_convertible<T2 *, std::string *>::value || std::is_convertible<T2 *, std::vector<int64_t> *>::value>::type> | |
| void | setWorkspaceInputProperties (const std::string &name, const std::string &wsName, IndexType type, const T2 &list) |
| Mechanism for setting the index property with a workspace shared pointer. | |
| const std::string | workspaceMethodName () const override |
| const std::vector< std::string > | workspaceMethodOn () const override |
| const std::string | workspaceMethodInputProperty () const override |
| AlgorithmID | getAlgorithmID () const override |
| Algorithm ID. | |
Algorithms As Methods | |
| Public Member Functions inherited from Mantid::Kernel::IPropertyManager | |
| void | declareProperty (const std::string &name, const char *value, const std::string &doc, IValidator_sptr validator=std::make_shared< NullValidator >(), const unsigned int direction=Direction::Input) |
| Specialised version of declareProperty template method to prevent the creation of a PropertyWithValue of type const char* if an argument in quotes is passed (it will be converted to a string). | |
| void | declareProperty (const std::string &name, const char *value, const unsigned int direction) |
| Add a property of string type to the list of managed properties. | |
| void | declareProperty (const std::string &name, const char *value, IValidator_sptr validator=std::make_shared< NullValidator >(), const std::string &doc=std::string(), const unsigned int direction=Direction::Input) |
| Specialised version of declareProperty template method to prevent the creation of a PropertyWithValue of type const char* if an argument in quotes is passed (it will be converted to a string). | |
| template<typename T > | |
| void | declareProperty (const std::string &name, T value, const std::string &doc, const unsigned int direction=Direction::Input) |
| Add a property to the list of managed properties with no validator. | |
| template<typename T > | |
| void | declareProperty (const std::string &name, T value, const unsigned int direction) |
| Add a property of the template type to the list of managed properties. | |
| template<typename T > | |
| void | declareProperty (const std::string &name, T value, IValidator_sptr validator=std::make_shared< NullValidator >(), const std::string &doc="", const unsigned int direction=Direction::Input) |
| Add a property of the template type to the list of managed properties. | |
| virtual void | filterByProperty (Mantid::Kernel::LogFilter *, const std::vector< std::string > &) |
| std::vector< Property * > | getPropertiesInGroup (const std::string &group) const |
| Get the list of managed properties in a given group. | |
| IPropertyManager * | setProperty (const std::string &name, const char *value) |
| Specialised version of setProperty template method to handle const char *. | |
| IPropertyManager * | setProperty (const std::string &name, const std::string &value) |
| Specialised version of setProperty template method to handle std::string. | |
| template<typename T > | |
| IPropertyManager * | setProperty (const std::string &name, const T &value) |
| Templated method to set the value of a PropertyWithValue. | |
| template<typename T > | |
| IPropertyManager * | setProperty (const std::string &name, std::unique_ptr< T > value) |
| Templated method to set the value of a PropertyWithValue from a std::unique_ptr. | |
| void | setPropertyGroup (const std::string &name, const std::string &group) |
| Set the group for a given property. | |
| void | setPropertySettings (const std::string &name, std::unique_ptr< IPropertySettings > settings) |
| void | updatePropertyValues (const IPropertyManager &other) |
| Update values of the existing properties. | |
| virtual | ~IPropertyManager ()=default |
Private Types | |
| enum | { RANDOMWALK , DRUNKENWALK } |
| Monte Carlo algorithm. More... | |
Private Member Functions | |
| bool | acceptOrDeny (Kernel::Rfactor currR, Kernel::Rfactor newR) |
| Determine whether the proposed value should be accepted or denied. | |
| void | addParameterToMCMinimize (std::vector< std::string > &parnamesforMC, const std::string &parname) |
| Add parameter (to a vector of string/name) for MC random walk. | |
| void | applyParameterValues (const std::map< std::string, Parameter > &srcparammap, std::map< std::string, Parameter > &tgtparammap) |
| Apply the value of parameters in the source to target. | |
| void | bookKeepBestMCResult (const std::map< std::string, Parameter > ¶mmap, const std::vector< double > &bkgddata, Kernel::Rfactor rfactor, size_t istep) |
| Book keep the (sopposed) best MC result. | |
| bool | calculateDiffractionPattern (const Mantid::HistogramData::HistogramX &vecX, const Mantid::HistogramData::HistogramY &vecY, bool inputraw, bool outputwithbkgd, const Mantid::HistogramData::HistogramY &vecBkgd, std::vector< double > &values, Kernel::Rfactor &rfactor) |
| Calculate diffraction pattern in Le Bail algorithm for MC Random walk. | |
| bool | calculatePeaksIntensities (API::MatrixWorkspace_sptr dataws, size_t workspaceindex, bool zerobackground, std::vector< double > &allpeaksvalues) |
| Calcualte peak heights from model to data. | |
| std::map< std::string, double > | convertToDoubleMap (std::map< std::string, Parameter > &inmap) |
| Convert a map of Parameter to a map of double. | |
| void | createLeBailFunction () |
| Create LeBailFunction. | |
| void | createOutputDataWorkspace () |
| Create output data workspace. | |
| API::MatrixWorkspace_sptr | cropWorkspace (const API::MatrixWorkspace_sptr &inpws, size_t wsindex) |
| Crop the workspace for better usage. | |
| void | doMarkovChain (const std::map< std::string, Parameter > ¶mmap, const Mantid::HistogramData::HistogramX &vecX, const Mantid::HistogramData::HistogramY &vecPurePeak, const std::vector< double > &vecBkgd, size_t maxcycles, const Kernel::Rfactor &startR, int randomseed) |
| Work on Markov chain to 'solve' LeBail function. | |
| void | exec () override |
| Implement abstract Algorithm methods. | |
| void | execPatternCalculation () |
| Calculate LeBail pattern from from input peak parameters. | |
| void | execRandomWalkMinimizer (size_t maxcycles, std::map< std::string, Parameter > ¶mmap) |
| Main for random walk process. | |
| void | execRefineBackground () |
| Calcualte background by fitting peak heights. | |
| void | exportBraggPeakParameterToTable () |
| Create and set up output table workspace for peaks. | |
| void | exportInstrumentParameterToTable (const std::map< std::string, Parameter > ¶mmap) |
| Output parameters (fitted or tied) | |
| void | init () override |
| Declare the input properties for this algorithm. | |
| double | limitProposedValueInBound (const Parameter ¶m, double newvalue, double direction, int choice) |
| Limit proposed value in the specified boundary. | |
| void | parseBackgroundTableWorkspace (const DataObjects::TableWorkspace_sptr &bkgdparamws, std::vector< std::string > &bkgdparnames, std::vector< double > &bkgdorderparams) |
| Parse content in a table workspace to vector for background parameters. | |
| void | parseBraggPeaksParametersTable () |
| Import Miller Indices (HKL) | |
| void | parseInstrumentParametersTable () |
| Import peak parameters. | |
| void | processInputBackground () |
| Process and calculate input background. | |
| void | processInputProperties () |
| Process input properties. | |
| void | proposeNewBackgroundValues () |
| Propose new background parameters. | |
| bool | proposeNewValues (const std::vector< std::string > &mcgroup, Kernel::Rfactor r, std::map< std::string, Parameter > &curparammap, std::map< std::string, Parameter > &newparammap, bool prevBetterRwp) |
| Propose new parameters. | |
| void | recoverBackgroundParameters (const std::vector< double > &bkgdparamvec) |
| Restore/recover the buffered background parameters to m_background function. | |
| void | setupBuiltInRandomWalkStrategy () |
| Set up Monte Carlo random walk strategy. | |
| void | setupRandomWalkStrategyFromTable (const DataObjects::TableWorkspace_sptr &tablews) |
| Set up Monte Carlo random walk strategy. | |
| void | storeBackgroundParameters (std::vector< double > &bkgdparamvec) |
| Store/buffer current background parameters. | |
Private Attributes | |
| Functions::BackgroundFunction_sptr | m_backgroundFunction |
| Background function. | |
| std::vector< std::string > | m_backgroundParameterNames |
| std::vector< double > | m_backgroundParameters |
| Background polynomials. | |
| std::string | m_backgroundType |
| Background type. | |
| std::vector< double > | m_bestBackgroundData |
| std::vector< double > | m_bestBkgdParams |
| size_t | m_bestMCStep |
| std::map< std::string, Parameter > | m_bestParameters |
| double | m_bestRp |
| double | m_bestRwp |
| unsigned int | m_bkgdorder |
| std::vector< double > | m_bkgdParameterBuffer |
| std::vector< std::string > | m_bkgdParameterNames |
| std::vector< double > | m_bkgdParameterStepVec |
| double | m_dampingFactor |
| Damping factor. | |
| API::MatrixWorkspace_sptr | m_dataWS |
| Instance data. | |
| double | m_endX |
| FunctionMode | m_fitMode |
| Fit mode. | |
| std::map< std::string, Parameter > | m_funcParameters |
| Function parameters updated by fit. | |
| double | m_indicatePeakHeight |
| bool | m_inputParameterPhysical |
| Flag to show whether the input profile parameters are physical to all peaks. | |
| std::vector< std::pair< std::vector< int >, double > > | m_inputPeakInfoVec |
| Input Bragg peak information for future processing;. | |
| double | m_lebailCalChi2 |
| double | m_lebailFitChi2 |
| Fit Chi^2. | |
| LeBailFunction_sptr | m_lebailFunction |
| Le Bail Function (Composite) | |
| std::map< int, std::vector< std::string > > | m_MCGroups |
| double | m_minimumPeakHeight |
| Minimum height of a peak to be counted in smoothing background. | |
| size_t | m_numberBkgdParameters |
| size_t | m_numMCGroups |
| size_t | m_numMinimizeSteps |
| Number of minimization steps. For both MC and regular. | |
| std::map< std::string, double > | m_origFuncParameters |
| Input function parameters that are stored for reference. | |
| DataObjects::Workspace2D_sptr | m_outputWS |
| double | m_peakCentreTol |
| std::string | m_peakType |
| ============================= =========================== /// | |
| int | m_roundBkgd |
| double | m_startX |
| double | m_Temperature |
| Monte Carlo temperature. | |
| bool | m_tolerateInputDupHKL2Peaks |
| Flag to allow peaks with duplicated (HKL)^2 in input .hkl file. | |
| bool | m_useAnnealing |
| Flag to use Annealing Simulation (i.e., use automatic adjusted temperature) | |
| enum Mantid::CurveFitting::Algorithms::LeBailFit:: { ... } | m_walkStyle |
| Monte Carlo algorithm. | |
| size_t | m_wsIndex |
| std::string | mMinimizer |
| Minimizer. | |
| int | mPeakRadius |
| Peak Radius. | |
| DataObjects::TableWorkspace_sptr | parameterWS |
| DataObjects::TableWorkspace_sptr | reflectionWS |
Additional Inherited Members | |
| Static Public Member Functions inherited from Mantid::API::Algorithm | |
| static IAlgorithm_sptr | fromString (const std::string &input) |
| De-serialize an object from a string. | |
| static IAlgorithm_sptr | fromJson (const Json::Value &input) |
| De-serialize an object from a Json. | |
| static IAlgorithm_sptr | fromHistory (const AlgorithmHistory &history) |
| Construct an object from a history entry. | |
| Public Attributes inherited from Mantid::API::Algorithm | |
| bool | calledByAlias = false |
| Flag to indicate if the algorithm is called by its alias. | |
| Protected Member Functions inherited from Mantid::API::Algorithm | |
| virtual const std::string | workspaceMethodOnTypes () const |
| Returns a semi-colon separated list of workspace types to attach this algorithm. | |
| void | cacheWorkspaceProperties () |
| Go through the properties and cache the input/output workspace properties for later use. | |
| void | cacheInputWorkspaceHistories () |
| Cache the histories of any input workspaces so they can be copied over after algorithm completion. | |
| void | setExecutionState (const ExecutionState state) |
| Sets the current execution state. | |
| void | setResultState (const ResultState state) |
| Sets the result execution state. | |
| void | store () |
| Stores any output workspaces into the AnalysisDataService. | |
| void | progress (double p, const std::string &msg="", double estimatedTime=0.0, int progressPrecision=0) |
| Sends ProgressNotification. | |
| void | interruption_point () |
| This is called during long-running operations, and check if the algorithm has requested that it be cancelled. | |
| Poco::NotificationCenter & | notificationCenter () const |
| Return a reference to the algorithm's notification dispatcher. | |
| void | handleChildProgressNotification (const Poco::AutoPtr< ProgressNotification > &pNf) |
| Observation slot for child algorithm progress notification messages, these are scaled and then signalled for this algorithm. | |
| const Poco::AbstractObserver & | progressObserver () const |
| Return a reference to the algorithm's object that is reporting progress. | |
| bool | isWorkspaceProperty (const Kernel::Property *const prop) const |
| checks the property is a workspace property | |
| bool | trackingHistory () |
| get whether we are tracking the history for this algorithm, | |
| virtual void | fillHistory () |
| Copy workspace history from input workspaces to output workspaces and record the history for ths algorithm. | |
| void | fillHistory (const std::vector< Workspace_sptr > &outputWorkspaces) |
| Copy workspace history from input workspaces to provided vector of output workspaces. | |
| virtual void | setOtherProperties (IAlgorithm *alg, const std::string &propertyName, const std::string &propertyValue, int periodNum) |
| Virtual method to set the non workspace properties for this algorithm. | |
| template<typename T , const int AllowedIndexTypes = static_cast<int>(IndexType::WorkspaceIndex), typename... WSPropArgs, typename = typename std::enable_if<std::is_convertible<T *, MatrixWorkspace *>::value>::type> | |
| void | declareWorkspaceInputProperties (const std::string &propertyName, const std::string &doc, WSPropArgs &&...wsPropArgs) |
| Declare a property which defines the workspace and allowed index types, as well as a property for capturing the indices all at once. | |
| Protected Member Functions inherited from Mantid::Kernel::IPropertyManager | |
| template<typename T > | |
| T | getValue (const std::string &name) const |
| Templated method to get the value of a property. | |
| template<> | |
| MANTID_KERNEL_DLL PropertyManager_sptr | getValue (const std::string &name) const |
| template<> | |
| MANTID_KERNEL_DLL PropertyManager_const_sptr | getValue (const std::string &name) const |
| Static Protected Member Functions inherited from Mantid::API::Algorithm | |
| template<typename NumT > | |
| static bool | isEmpty (const NumT toCheck) |
| checks that the value was not set by users, uses the value in empty double/int. | |
| Protected Attributes inherited from Mantid::API::Algorithm | |
| std::atomic< bool > | m_cancel |
| Set to true to stop execution. | |
| std::atomic< bool > | m_parallelException |
| Set if an exception is thrown, and not caught, within a parallel region. | |
| std::vector< IWorkspaceProperty * > | m_inputWorkspaceProps |
| All the WorkspaceProperties that are Input or InOut. Set in execute() | |
| std::shared_ptr< AlgorithmHistory > | m_history |
| Pointer to the history for the algorithm being executed. | |
| Kernel::Logger | m_log |
| Logger for this algorithm. | |
| Kernel::Logger & | g_log |
| std::shared_ptr< AlgorithmHistory > | m_parentHistory |
| Pointer to the parent history object (if set) | |
| std::vector< WorkspaceVector > | m_unrolledInputWorkspaces |
| One vector of workspaces for each input workspace property. | |
| size_t | m_groupSize |
| Size of the group(s) being processed. | |
| bool | m_usingBaseProcessGroups = false |
| distinguish between base processGroups() and overriden/algorithm specific versions | |
| Static Protected Attributes inherited from Mantid::API::Algorithm | |
| static size_t | g_execCount = 0 |
| Counter to keep track of algorithm execution order. | |
Detailed Description
Definition at line 62 of file LeBailFit.h.
Member Enumeration Documentation
◆ anonymous enum
|
private |
◆ FunctionMode
Enumerate.
| Enumerator | |
|---|---|
| CALCULATION | |
| FIT | |
| BACKGROUNDPROCESS | |
| MONTECARLO | |
Definition at line 65 of file LeBailFit.h.
Constructor & Destructor Documentation
◆ LeBailFit()
| Mantid::CurveFitting::Algorithms::LeBailFit::LeBailFit | ( | ) |
Constructor.
Definition at line 60 of file LeBailFit.cpp.
Member Function Documentation
◆ acceptOrDeny()
|
private |
Determine whether the proposed value should be accepted or denied.
- Parameters
-
currR current R-factor Rwp newR R-factor of function whose parameters' values are the proposed.
Definition at line 2114 of file LeBailFit.cpp.
References Mantid::Kernel::Logger::debug(), Mantid::API::Algorithm::g_log, m_Temperature, and Mantid::Kernel::Rfactor::Rwp.
Referenced by doMarkovChain(), and execRefineBackground().
◆ addParameterToMCMinimize()
|
private |
Add parameter (to a vector of string/name) for MC random walk.
Add parameter (to a vector of string/name) for MC random walk according to Fit in Parameter.
- Parameters
-
parnamesforMC vector of parameter for MC minimizer parname name of parameter to check whether to put into refinement list
Definition at line 1791 of file LeBailFit.cpp.
References Mantid::Kernel::Logger::error(), Mantid::API::Algorithm::g_log, and m_funcParameters.
Referenced by setupBuiltInRandomWalkStrategy().
◆ applyParameterValues()
|
private |
Apply the value of parameters in the source to target.
- Parameters
-
srcparammap map of Parameters whose values to be copied to others; tgtparammap map of Parameters whose values to be copied from others;
Definition at line 2188 of file LeBailFit.cpp.
References Mantid::CurveFitting::Algorithms::Parameter::curvalue, Mantid::Kernel::Logger::error(), and Mantid::API::Algorithm::g_log.
Referenced by bookKeepBestMCResult(), doMarkovChain(), and execRandomWalkMinimizer().
◆ bookKeepBestMCResult()
|
private |
Book keep the (sopposed) best MC result.
Book keep the (sopposed) best MC result including a) best MC step, Rp, Rwp b) parameter values of these.
- Parameters
-
parammap map of Parameters to book keep with bkgddata background data to book keep with rfactor :: R-factor (Rwp and Rp) istep current MC step to be recorded
Definition at line 2150 of file LeBailFit.cpp.
References applyParameterValues(), Mantid::API::Algorithm::g_log, m_bestBackgroundData, m_bestMCStep, m_bestParameters, m_bestRp, m_bestRwp, Mantid::Kernel::Rfactor::Rp, Mantid::Kernel::Rfactor::Rwp, and Mantid::Kernel::Logger::warning().
Referenced by doMarkovChain().
◆ calculateDiffractionPattern()
|
private |
Calculate diffraction pattern in Le Bail algorithm for MC Random walk.
Calculate diffraction pattern in Le Bail algorithm for MC Random walk (1) The calculation will be cased on vectors.
(2) m_lebailFunction will NOT be used; (3) background will not be calculated.
- Parameters
-
vecX :: vector of X vecY :: vector of Y (may be raw data or pure peak data/background removed) inputraw :: True if vecY is raw data. Otherwise, with background removed outputwithbkgd :: output vector (values) should include background values vecBkgd,: vector of background values (input) values :: (output) function values, i.e., summation of all peaks and background in option rfactor R-factor (Rwp and Rp) as output
- Returns
- :: boolean value. whether all the peaks' parameters are physical.
Definition at line 1825 of file LeBailFit.cpp.
References Mantid::CurveFitting::Algorithms::badR, Mantid::Kernel::Logger::debug(), Mantid::Kernel::Logger::error(), Mantid::API::Algorithm::g_log, Mantid::Kernel::getRFactor(), Mantid::Kernel::Logger::information(), m_dataWS, m_lebailFunction, and m_wsIndex.
Referenced by doMarkovChain(), execPatternCalculation(), execRandomWalkMinimizer(), and execRefineBackground().
◆ calculatePeaksIntensities()
|
private |
Calcualte peak heights from model to data.
◆ category()
|
inlineoverridevirtual |
Algorithm's category for identification overriding a virtual method.
Reimplemented from Mantid::API::Algorithm.
Definition at line 79 of file LeBailFit.h.
◆ convertToDoubleMap()
|
private |
Convert a map of Parameter to a map of double.
Definition at line 2209 of file LeBailFit.cpp.
Referenced by createLeBailFunction(), doMarkovChain(), execPatternCalculation(), execRandomWalkMinimizer(), and execRefineBackground().
◆ createLeBailFunction()
|
private |
Create LeBailFunction.
Create LeBailFunction, including creating Le Bail function, add peaks and background.
Definition at line 640 of file LeBailFit.cpp.
References convertToDoubleMap(), Mantid::API::Algorithm::isEmpty(), m_backgroundParameterNames, m_backgroundParameters, m_backgroundType, m_bkgdorder, m_dataWS, m_endX, m_funcParameters, m_inputPeakInfoVec, m_lebailFunction, m_peakCentreTol, m_peakType, m_startX, and m_wsIndex.
Referenced by exec().
◆ createOutputDataWorkspace()
|
private |
Create output data workspace.
Create output data workspace Basic spectra list: (0) original data (1) fitted data (2) difference (3) fitted pattern w/o background (4) background (being fitted after peak) (5) calculation based on input only (no fit) (6) background (input) (7) original data with background removed; (8) Smoothed background In mode of CALCULATION (9+) One spectrum for each peak.
Definition at line 1262 of file LeBailFit.cpp.
References CALCULATION, Mantid::DataObjects::create(), Mantid::API::Algorithm::g_log, Mantid::API::Algorithm::getProperty(), Mantid::Kernel::Logger::information(), Mantid::Kernel::SingletonHolder< T >::Instance(), m_dataWS, m_fitMode, m_lebailFunction, m_outputWS, m_wsIndex, and OBSDATAINDEX().
Referenced by exec().
◆ cropWorkspace()
|
private |
Crop the workspace for better usage.
Crop workspace if user required.
- Parameters
-
inpws : input workspace to crop wsindex workspace index of the data to fit against
Definition at line 673 of file LeBailFit.cpp.
References Mantid::API::Algorithm::createChildAlgorithm(), Mantid::Kernel::Logger::debug(), Mantid::Kernel::Logger::error(), Mantid::API::Algorithm::g_log, Mantid::API::Algorithm::getProperty(), and Mantid::Kernel::Logger::warning().
Referenced by processInputProperties().
◆ doMarkovChain()
|
private |
Work on Markov chain to 'solve' LeBail function.
Definition at line 1407 of file LeBailFit.cpp.
References acceptOrDeny(), applyParameterValues(), bookKeepBestMCResult(), calculateDiffractionPattern(), convertToDoubleMap(), Mantid::Kernel::Logger::debug(), EPSILON(), Mantid::CurveFitting::Algorithms::Parameter::fit, Mantid::API::Algorithm::g_log, m_bestMCStep, m_bestParameters, m_bestRp, m_bestRwp, m_lebailFunction, m_MCGroups, m_numMCGroups, m_Temperature, m_useAnnealing, Mantid::CurveFitting::Algorithms::Parameter::maxabsstepsize, Mantid::CurveFitting::Algorithms::Parameter::maxrecordvalue, Mantid::CurveFitting::Algorithms::Parameter::minrecordvalue, Mantid::CurveFitting::Algorithms::Parameter::name, Mantid::Kernel::Logger::notice(), Mantid::CurveFitting::Algorithms::Parameter::numnegativemove, Mantid::CurveFitting::Algorithms::Parameter::numnomove, Mantid::CurveFitting::Algorithms::Parameter::numpositivemove, Mantid::API::Algorithm::progress(), proposeNewValues(), Mantid::Kernel::Rfactor::Rp, Mantid::Kernel::Rfactor::Rwp, Mantid::CurveFitting::Algorithms::Parameter::sumstepsize, and Mantid::CurveFitting::Algorithms::writeRfactorsToFile().
Referenced by execRandomWalkMinimizer().
◆ exec()
|
overrideprivatevirtual |
Implement abstract Algorithm methods.
Implements Mantid::API::Algorithm.
Definition at line 237 of file LeBailFit.cpp.
References BACKGROUNDPROCESS, CALCULATION, createLeBailFunction(), createOutputDataWorkspace(), Mantid::Kernel::Logger::error(), execPatternCalculation(), execRandomWalkMinimizer(), execRefineBackground(), exportBraggPeakParameterToTable(), exportInstrumentParameterToTable(), FIT, Mantid::API::Algorithm::g_log, Mantid::Kernel::getRFactor(), m_fitMode, m_funcParameters, m_inputParameterPhysical, m_lebailCalChi2, m_lebailFitChi2, m_lebailFunction, m_numMinimizeSteps, m_outputWS, MONTECARLO, Mantid::Kernel::Logger::notice(), parseBraggPeaksParametersTable(), parseInstrumentParametersTable(), processInputBackground(), processInputProperties(), Mantid::Kernel::Rfactor::Rp, Mantid::Kernel::Rfactor::Rwp, Mantid::Kernel::IPropertyManager::setProperty(), and Mantid::Kernel::Logger::warning().
◆ execPatternCalculation()
|
private |
Calculate LeBail pattern from from input peak parameters.
Calcualte LeBail diffraction pattern: Output spectra: 0: data; 1: calculated pattern; 3: difference 4: input pattern w/o background 5~5+(N-1): optional individual peak.
Definition at line 393 of file LeBailFit.cpp.
References calculateDiffractionPattern(), CALDATAINDEX(), convertToDoubleMap(), Mantid::CurveFitting::Algorithms::Parameter::curvalue, DATADIFFINDEX(), Mantid::API::Algorithm::g_log, Mantid::API::Algorithm::getProperty(), Mantid::Kernel::Logger::information(), INPUTBKGDINDEX(), INPUTPUREPEAKINDEX(), m_dataWS, m_funcParameters, m_lebailFunction, m_outputWS, m_wsIndex, Mantid::CurveFitting::Algorithms::Parameter::name, Mantid::Kernel::Logger::notice(), OBSDATAINDEX(), Mantid::Kernel::Rfactor::Rp, Mantid::Kernel::Rfactor::Rwp, and Mantid::Kernel::Logger::warning().
Referenced by exec().
◆ execRandomWalkMinimizer()
|
private |
Main for random walk process.
Refine instrument parameters by random walk algorithm (MC)
- Parameters
-
maxcycles number of Monte Carlo steps/cycles parammap map containing Parameters to refine in MC algorithm
Definition at line 1324 of file LeBailFit.cpp.
References applyParameterValues(), CALBKGDINDEX(), calculateDiffractionPattern(), CALDATAINDEX(), CALPUREPEAKINDEX(), convertToDoubleMap(), Mantid::CurveFitting::Algorithms::Parameter::curvalue, DATADIFFINDEX(), doMarkovChain(), DRUNKENWALK, fabs, Mantid::API::Algorithm::getProperty(), INPUTBKGDINDEX(), INPUTPUREPEAKINDEX(), m_bestParameters, m_bestRwp, m_dataWS, m_lebailFunction, m_outputWS, m_Temperature, m_useAnnealing, m_walkStyle, m_wsIndex, Mantid::CurveFitting::Algorithms::Parameter::name, RANDOMWALK, setupBuiltInRandomWalkStrategy(), and setupRandomWalkStrategyFromTable().
Referenced by exec().
◆ execRefineBackground()
|
private |
Calcualte background by fitting peak heights.
Calculate background of the specified diffraction pattern by.
- fix the peak parameters but height;
- fit only heights of the peaks in a peak-group and background coefficients (assumed order 2 or 3 polynomial)
- remove peaks by the fitting result
Definition at line 457 of file LeBailFit.cpp.
References acceptOrDeny(), CALBKGDINDEX(), calculateDiffractionPattern(), CALPUREPEAKINDEX(), convertToDoubleMap(), Mantid::API::Algorithm::g_log, Mantid::Kernel::Logger::information(), INPUTPUREPEAKINDEX(), m_backgroundFunction, m_bestBkgdParams, m_bkgdParameterBuffer, m_bkgdParameterNames, m_bkgdParameterStepVec, m_dataWS, m_funcParameters, m_lebailFunction, m_numberBkgdParameters, m_numMinimizeSteps, m_outputWS, m_roundBkgd, m_wsIndex, Mantid::Kernel::Logger::notice(), Mantid::API::Algorithm::progress(), proposeNewBackgroundValues(), recoverBackgroundParameters(), Mantid::Kernel::Rfactor::Rp, Mantid::Kernel::Rfactor::Rwp, Mantid::Kernel::IPropertyManager::setProperty(), storeBackgroundParameters(), and Mantid::API::FunctionValues::toVector().
Referenced by exec().
◆ exportBraggPeakParameterToTable()
|
private |
Create and set up output table workspace for peaks.
Create and set up an output TableWorkspace for each individual peaks Parameters include H, K, L, Height, TOF_h, PeakGroup, Chi^2, FitStatus Where chi^2 and fit status are used only in 'CalculateBackground'.
Definition at line 1111 of file LeBailFit.cpp.
References Mantid::Kernel::Logger::error(), Mantid::API::Algorithm::g_log, height, m_lebailFunction, and Mantid::Kernel::IPropertyManager::setProperty().
Referenced by exec().
◆ exportInstrumentParameterToTable()
|
private |
Output parameters (fitted or tied)
Create a new table workspace for parameter values and set to output to replace the input peaks' parameter workspace.
- Parameters
-
parammap : map of Parameters whose values are written to TableWorkspace
Definition at line 1167 of file LeBailFit.cpp.
References Mantid::DataObjects::TableWorkspace::addColumn(), Mantid::API::ITableWorkspace::appendRow(), FIT, m_fitMode, m_inputParameterPhysical, m_lebailCalChi2, m_lebailFitChi2, m_origFuncParameters, and Mantid::Kernel::IPropertyManager::setProperty().
Referenced by exec().
◆ init()
|
overrideprivatevirtual |
Declare the input properties for this algorithm.
Implements Mantid::API::Algorithm.
Definition at line 74 of file LeBailFit.cpp.
References Mantid::API::Algorithm::declareProperty(), Mantid::EMPTY_DBL(), Mantid::Kernel::Direction::InOut, Mantid::Kernel::Direction::Input, Mantid::Kernel::IS_EQUAL_TO, Mantid::API::PropertyMode::Optional, Mantid::Kernel::Direction::Output, and Mantid::Kernel::IPropertyManager::setPropertySettings().
◆ limitProposedValueInBound()
|
private |
Limit proposed value in the specified boundary.
- Parameters
-
param :: Parameter newvalue :: proposed new value that is out of boundary direction :: direction of parameter moved. -1 for lower. 1 for upper choice :: option for various method 0: half distance. 1: periodic / reflection based on boundary
- Returns
- :: new value in boundary
Definition at line 2067 of file LeBailFit.cpp.
References Mantid::CurveFitting::Algorithms::Parameter::curvalue, Mantid::CurveFitting::Algorithms::Parameter::maxvalue, Mantid::CurveFitting::Algorithms::Parameter::minvalue, and NOBOUNDARYLIMIT().
Referenced by proposeNewValues().
◆ name()
|
inlineoverridevirtual |
Algorithm's name for identification overriding a virtual method.
Implements Mantid::API::Algorithm.
Definition at line 70 of file LeBailFit.h.
◆ parseBackgroundTableWorkspace()
|
private |
Parse content in a table workspace to vector for background parameters.
Parse table workspace (from Fit()) containing background parameters to a vector.
Definition at line 1036 of file LeBailFit.cpp.
References Mantid::Kernel::Logger::debug(), Mantid::Kernel::Logger::error(), Mantid::API::Algorithm::g_log, and Mantid::Kernel::Logger::information().
Referenced by processInputBackground().
◆ parseBraggPeaksParametersTable()
|
private |
Import Miller Indices (HKL)
Parse the reflections workspace to a list of reflections; Output --> mPeakHKLs It will NOT screen the peaks whether they are in the data range.
Definition at line 971 of file LeBailFit.cpp.
References Mantid::Kernel::Logger::error(), Mantid::API::Algorithm::g_log, Mantid::Kernel::Logger::information(), m_inputPeakInfoVec, and reflectionWS.
Referenced by exec().
◆ parseInstrumentParametersTable()
|
private |
Import peak parameters.
Parse the input TableWorkspace to some maps for easy access Output : m_functionParameters.
Definition at line 813 of file LeBailFit.cpp.
References Mantid::CurveFitting::Algorithms::Parameter::curvalue, Mantid::Kernel::Logger::debug(), Mantid::Kernel::Logger::error(), Mantid::CurveFitting::Algorithms::Parameter::fit, Mantid::CurveFitting::Algorithms::Parameter::fiterror, Mantid::API::Algorithm::g_log, Mantid::Kernel::Logger::information(), m_funcParameters, m_origFuncParameters, Mantid::CurveFitting::Algorithms::Parameter::maxrecordvalue, Mantid::CurveFitting::Algorithms::Parameter::maxvalue, Mantid::CurveFitting::Algorithms::Parameter::minrecordvalue, Mantid::CurveFitting::Algorithms::Parameter::minvalue, Mantid::CurveFitting::Algorithms::Parameter::name, parameterWS, and Mantid::CurveFitting::Algorithms::Parameter::stepsize.
Referenced by exec().
◆ processInputBackground()
|
private |
Process and calculate input background.
Process input background properties and do the calculation upon it and also calculate the input data with (input) background reduced.
Definition at line 326 of file LeBailFit.cpp.
References Mantid::API::Algorithm::g_log, Mantid::API::Algorithm::getProperty(), Mantid::API::Algorithm::getPropertyValue(), Mantid::Kernel::Logger::information(), m_backgroundParameterNames, m_backgroundParameters, m_backgroundType, m_bkgdorder, m_endX, m_startX, parseBackgroundTableWorkspace(), and Mantid::Kernel::Logger::warning().
Referenced by exec().
◆ processInputProperties()
|
private |
Process input properties.
Process input properties to class variables and do some initial check.
Definition at line 728 of file LeBailFit.cpp.
References BACKGROUNDPROCESS, CALCULATION, cropWorkspace(), Mantid::Kernel::Logger::error(), FIT, Mantid::API::Algorithm::g_log, Mantid::API::Algorithm::getProperty(), Mantid::API::Algorithm::getPropertyValue(), m_dampingFactor, m_dataWS, m_endX, m_fitMode, m_indicatePeakHeight, m_minimumPeakHeight, m_numMinimizeSteps, m_peakCentreTol, m_peakType, m_startX, m_tolerateInputDupHKL2Peaks, m_wsIndex, mMinimizer, MONTECARLO, mPeakRadius, parameterWS, and reflectionWS.
Referenced by exec().
◆ proposeNewBackgroundValues()
|
private |
Propose new background parameters.
Definition at line 619 of file LeBailFit.cpp.
References Mantid::API::Algorithm::g_log, Mantid::Kernel::Logger::information(), m_backgroundFunction, m_bkgdParameterStepVec, m_numberBkgdParameters, and m_roundBkgd.
Referenced by execRefineBackground().
◆ proposeNewValues()
|
private |
Propose new parameters.
- Parameters
-
mcgroup monte carlo group r R factor (Rp, Rwp) curparammap current map of Parameters whose values are used for propose new values newparammap map of Parameters hold new values prevBetterRwp boolean. true if previously proposed value resulted in a better Rwp
Return: Boolean to indicate whether there is any parameter that have proposed new values in this group
Definition at line 1928 of file LeBailFit.cpp.
References Mantid::CurveFitting::Algorithms::Parameter::curvalue, Mantid::Kernel::Logger::debug(), DRUNKENWALK, Mantid::Kernel::Logger::error(), fabs, Mantid::CurveFitting::Algorithms::Parameter::fit, Mantid::API::Algorithm::g_log, limitProposedValueInBound(), m_dampingFactor, m_walkStyle, Mantid::CurveFitting::Algorithms::Parameter::maxabsstepsize, Mantid::CurveFitting::Algorithms::Parameter::maxrecordvalue, Mantid::CurveFitting::Algorithms::Parameter::maxvalue, Mantid::CurveFitting::Algorithms::Parameter::mcA0, Mantid::CurveFitting::Algorithms::Parameter::mcA1, Mantid::CurveFitting::Algorithms::Parameter::minrecordvalue, Mantid::CurveFitting::Algorithms::Parameter::minvalue, Mantid::CurveFitting::Algorithms::Parameter::movedirection, Mantid::CurveFitting::Algorithms::Parameter::nonnegative, Mantid::CurveFitting::Algorithms::Parameter::numnegativemove, Mantid::CurveFitting::Algorithms::Parameter::numnomove, Mantid::CurveFitting::Algorithms::Parameter::numpositivemove, RANDOMWALK, Mantid::Kernel::Rfactor::Rwp, and Mantid::CurveFitting::Algorithms::Parameter::sumstepsize.
Referenced by doMarkovChain().
◆ recoverBackgroundParameters()
|
private |
Restore/recover the buffered background parameters to m_background function.
- Parameters
-
bkgdparamvec :: vector holding the background parameters whose order is same in background function
Definition at line 611 of file LeBailFit.cpp.
References m_backgroundFunction, and m_numberBkgdParameters.
Referenced by execRefineBackground().
◆ seeAlso()
|
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 76 of file LeBailFit.h.
◆ setupBuiltInRandomWalkStrategy()
|
private |
Set up Monte Carlo random walk strategy.
Definition at line 1649 of file LeBailFit.cpp.
References addParameterToMCMinimize(), Mantid::API::Algorithm::g_log, Mantid::Kernel::Logger::information(), m_funcParameters, m_MCGroups, m_numMCGroups, and Mantid::Kernel::Logger::notice().
Referenced by execRandomWalkMinimizer().
◆ setupRandomWalkStrategyFromTable()
|
private |
Set up Monte Carlo random walk strategy.
- Parameters
-
tablews :: TableWorkspace containing the Monte Carlo setup
Definition at line 1599 of file LeBailFit.cpp.
References Mantid::API::Algorithm::g_log, group, Mantid::Kernel::Logger::information(), m_funcParameters, m_MCGroups, m_numMCGroups, and Mantid::API::TableRow::size().
Referenced by execRandomWalkMinimizer().
◆ storeBackgroundParameters()
|
private |
Store/buffer current background parameters.
- Parameters
-
bkgdparamvec :: vector to save the background parameters whose order is same in background function
Definition at line 601 of file LeBailFit.cpp.
References m_backgroundFunction, and m_numberBkgdParameters.
Referenced by execRefineBackground().
◆ summary()
|
inlineoverridevirtual |
Summary of algorithms purpose.
Implements Mantid::API::Algorithm.
Definition at line 72 of file LeBailFit.h.
◆ version()
|
inlineoverridevirtual |
Algorithm's version for identification overriding a virtual method.
Implements Mantid::API::Algorithm.
Definition at line 75 of file LeBailFit.h.
Member Data Documentation
◆ m_backgroundFunction
|
private |
Background function.
Definition at line 203 of file LeBailFit.h.
Referenced by execRefineBackground(), proposeNewBackgroundValues(), recoverBackgroundParameters(), and storeBackgroundParameters().
◆ m_backgroundParameterNames
|
private |
Definition at line 222 of file LeBailFit.h.
Referenced by createLeBailFunction(), and processInputBackground().
◆ m_backgroundParameters
|
private |
Background polynomials.
Definition at line 221 of file LeBailFit.h.
Referenced by createLeBailFunction(), and processInputBackground().
◆ m_backgroundType
|
private |
Background type.
Definition at line 218 of file LeBailFit.h.
Referenced by createLeBailFunction(), and processInputBackground().
◆ m_bestBackgroundData
|
private |
Definition at line 254 of file LeBailFit.h.
Referenced by bookKeepBestMCResult().
◆ m_bestBkgdParams
|
private |
Definition at line 281 of file LeBailFit.h.
Referenced by execRefineBackground().
◆ m_bestMCStep
|
private |
Definition at line 255 of file LeBailFit.h.
Referenced by bookKeepBestMCResult(), and doMarkovChain().
◆ m_bestParameters
|
private |
Definition at line 253 of file LeBailFit.h.
Referenced by bookKeepBestMCResult(), doMarkovChain(), and execRandomWalkMinimizer().
◆ m_bestRp
|
private |
Definition at line 251 of file LeBailFit.h.
Referenced by bookKeepBestMCResult(), and doMarkovChain().
◆ m_bestRwp
|
private |
Definition at line 250 of file LeBailFit.h.
Referenced by bookKeepBestMCResult(), doMarkovChain(), and execRandomWalkMinimizer().
◆ m_bkgdorder
|
private |
Definition at line 223 of file LeBailFit.h.
Referenced by createLeBailFunction(), and processInputBackground().
◆ m_bkgdParameterBuffer
|
private |
Definition at line 280 of file LeBailFit.h.
Referenced by execRefineBackground().
◆ m_bkgdParameterNames
|
private |
Definition at line 278 of file LeBailFit.h.
Referenced by execRefineBackground().
◆ m_bkgdParameterStepVec
|
private |
Definition at line 283 of file LeBailFit.h.
Referenced by execRefineBackground(), and proposeNewBackgroundValues().
◆ m_dampingFactor
|
private |
Damping factor.
Definition at line 235 of file LeBailFit.h.
Referenced by processInputProperties(), and proposeNewValues().
◆ m_dataWS
|
private |
Instance data.
Definition at line 190 of file LeBailFit.h.
Referenced by calculateDiffractionPattern(), createLeBailFunction(), createOutputDataWorkspace(), execPatternCalculation(), execRandomWalkMinimizer(), execRefineBackground(), and processInputProperties().
◆ m_endX
|
private |
Definition at line 197 of file LeBailFit.h.
Referenced by createLeBailFunction(), processInputBackground(), and processInputProperties().
◆ m_fitMode
|
private |
Fit mode.
Definition at line 242 of file LeBailFit.h.
Referenced by createOutputDataWorkspace(), exec(), exportInstrumentParameterToTable(), and processInputProperties().
◆ m_funcParameters
|
private |
Function parameters updated by fit.
Definition at line 206 of file LeBailFit.h.
Referenced by addParameterToMCMinimize(), createLeBailFunction(), exec(), execPatternCalculation(), execRefineBackground(), parseInstrumentParametersTable(), setupBuiltInRandomWalkStrategy(), and setupRandomWalkStrategyFromTable().
◆ m_indicatePeakHeight
|
private |
Definition at line 244 of file LeBailFit.h.
Referenced by processInputProperties().
◆ m_inputParameterPhysical
|
private |
Flag to show whether the input profile parameters are physical to all peaks.
Definition at line 239 of file LeBailFit.h.
Referenced by exec(), and exportInstrumentParameterToTable().
◆ m_inputPeakInfoVec
|
private |
Input Bragg peak information for future processing;.
Definition at line 200 of file LeBailFit.h.
Referenced by createLeBailFunction(), and parseBraggPeaksParametersTable().
◆ m_lebailCalChi2
|
private |
Definition at line 230 of file LeBailFit.h.
Referenced by exec(), and exportInstrumentParameterToTable().
◆ m_lebailFitChi2
|
private |
Fit Chi^2.
Definition at line 229 of file LeBailFit.h.
Referenced by exec(), and exportInstrumentParameterToTable().
◆ m_lebailFunction
|
private |
Le Bail Function (Composite)
Definition at line 187 of file LeBailFit.h.
Referenced by calculateDiffractionPattern(), createLeBailFunction(), createOutputDataWorkspace(), doMarkovChain(), exec(), execPatternCalculation(), execRandomWalkMinimizer(), execRefineBackground(), and exportBraggPeakParameterToTable().
◆ m_MCGroups
|
private |
Definition at line 247 of file LeBailFit.h.
Referenced by doMarkovChain(), setupBuiltInRandomWalkStrategy(), and setupRandomWalkStrategyFromTable().
◆ m_minimumPeakHeight
|
private |
Minimum height of a peak to be counted in smoothing background.
Definition at line 271 of file LeBailFit.h.
Referenced by processInputProperties().
◆ m_numberBkgdParameters
|
private |
Definition at line 279 of file LeBailFit.h.
Referenced by execRefineBackground(), proposeNewBackgroundValues(), recoverBackgroundParameters(), and storeBackgroundParameters().
◆ m_numMCGroups
|
private |
Definition at line 248 of file LeBailFit.h.
Referenced by doMarkovChain(), setupBuiltInRandomWalkStrategy(), and setupRandomWalkStrategyFromTable().
◆ m_numMinimizeSteps
|
private |
Number of minimization steps. For both MC and regular.
Definition at line 258 of file LeBailFit.h.
Referenced by exec(), execRefineBackground(), and processInputProperties().
◆ m_origFuncParameters
|
private |
Input function parameters that are stored for reference.
Definition at line 208 of file LeBailFit.h.
Referenced by exportInstrumentParameterToTable(), and parseInstrumentParametersTable().
◆ m_outputWS
|
private |
Definition at line 191 of file LeBailFit.h.
Referenced by createOutputDataWorkspace(), exec(), execPatternCalculation(), execRandomWalkMinimizer(), and execRefineBackground().
◆ m_peakCentreTol
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private |
Definition at line 285 of file LeBailFit.h.
Referenced by createLeBailFunction(), and processInputProperties().
◆ m_peakType
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private |
============================= =========================== ///
Definition at line 215 of file LeBailFit.h.
Referenced by createLeBailFunction(), and processInputProperties().
◆ m_roundBkgd
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private |
Definition at line 282 of file LeBailFit.h.
Referenced by execRefineBackground(), and proposeNewBackgroundValues().
◆ m_startX
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private |
Definition at line 197 of file LeBailFit.h.
Referenced by createLeBailFunction(), processInputBackground(), and processInputProperties().
◆ m_Temperature
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private |
Monte Carlo temperature.
Definition at line 261 of file LeBailFit.h.
Referenced by acceptOrDeny(), doMarkovChain(), and execRandomWalkMinimizer().
◆ m_tolerateInputDupHKL2Peaks
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private |
Flag to allow peaks with duplicated (HKL)^2 in input .hkl file.
Definition at line 274 of file LeBailFit.h.
Referenced by processInputProperties().
◆ m_useAnnealing
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private |
Flag to use Annealing Simulation (i.e., use automatic adjusted temperature)
Definition at line 265 of file LeBailFit.h.
Referenced by doMarkovChain(), and execRandomWalkMinimizer().
◆ []
| enum { ... } Mantid::CurveFitting::Algorithms::LeBailFit::m_walkStyle |
Monte Carlo algorithm.
Referenced by execRandomWalkMinimizer(), and proposeNewValues().
◆ m_wsIndex
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private |
Definition at line 195 of file LeBailFit.h.
Referenced by calculateDiffractionPattern(), createLeBailFunction(), createOutputDataWorkspace(), execPatternCalculation(), execRandomWalkMinimizer(), execRefineBackground(), and processInputProperties().
◆ mMinimizer
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private |
◆ mPeakRadius
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private |
◆ parameterWS
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private |
Definition at line 192 of file LeBailFit.h.
Referenced by parseInstrumentParametersTable(), and processInputProperties().
◆ reflectionWS
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private |
Definition at line 193 of file LeBailFit.h.
Referenced by parseBraggPeaksParametersTable(), and processInputProperties().
The documentation for this class was generated from the following files:
- Framework/CurveFitting/inc/MantidCurveFitting/Algorithms/LeBailFit.h
- Framework/CurveFitting/src/Algorithms/LeBailFit.cpp
