Mantid
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RefinePowderInstrumentParameters3 : More...
#include <RefinePowderInstrumentParameters3.h>
Public Member Functions | |
const std::string | category () const override |
Algorithm's category for identification overriding a virtual method. More... | |
const std::string | name () const override |
Algorithm's name for identification overriding a virtual method. More... | |
RefinePowderInstrumentParameters3 () | |
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 overriding a virtual method. More... | |
Public Member Functions inherited from Mantid::API::Algorithm | |
Algorithm () | |
Constructor. More... | |
Algorithm (const Algorithm &)=delete | |
Algorithm & | operator= (const Algorithm &)=delete |
~Algorithm () override | |
Virtual destructor. More... | |
void | initialize () override |
Initialization method invoked by the framework. More... | |
bool | execute () override final |
The actions to be performed by the algorithm on a dataset. More... | |
void | addTimer (const std::string &name, const Kernel::time_point_ns &begin, const Kernel::time_point_ns &end) |
void | executeAsChildAlg () override |
Execute as a Child Algorithm. More... | |
std::map< std::string, std::string > | validateInputs () override |
Perform validation of ALL the input properties of the algorithm. More... | |
ExecutionState | executionState () const override |
Gets the current execution state. More... | |
ResultState | resultState () const override |
Gets the current result State. More... | |
bool | isInitialized () const override |
Has the Algorithm already been initialized. More... | |
bool | isExecuted () const override |
Has the Algorithm already been executed successfully. More... | |
bool | isRunning () const override |
True if the algorithm is running. More... | |
bool | isReadyForGarbageCollection () const override |
True if the algorithm is ready for garbage collection. More... | |
bool | isChild () const override |
To query whether algorithm is a child. More... | |
void | setChild (const bool isChild) override |
To set whether algorithm is a child. More... | |
void | enableHistoryRecordingForChild (const bool on) override |
Change the state of the history recording flag. More... | |
bool | isRecordingHistoryForChild () |
void | setAlwaysStoreInADS (const bool doStore) override |
Do we ALWAYS store in the AnalysisDataService? This is set to true for python algorithms' child algorithms. More... | |
bool | getAlwaysStoreInADS () const override |
Returns true if we always store in the AnalysisDataService. More... | |
void | setRethrows (const bool rethrow) override |
Set whether the algorithm will rethrow exceptions. More... | |
Poco::ActiveResult< bool > | executeAsync () override |
Asynchronous execution. More... | |
void | addObserver (const Poco::AbstractObserver &observer) const override |
Add an observer for a notification. More... | |
void | removeObserver (const Poco::AbstractObserver &observer) const override |
Remove an observer. More... | |
void | cancel () override |
Raises the cancel flag. More... | |
bool | getCancel () const |
Returns the cancellation state. More... | |
Kernel::Logger & | getLogger () const |
Returns a reference to the logger. More... | |
void | setLogging (const bool value) override |
Logging can be disabled by passing a value of false. More... | |
bool | isLogging () const override |
returns the status of logging, True = enabled More... | |
void | setLoggingOffset (const int value) override |
gets the logging priority offset More... | |
int | getLoggingOffset () const override |
returns the logging priority offset More... | |
void | setAlgStartupLogging (const bool enabled) override |
disable Logging of start and end messages More... | |
bool | getAlgStartupLogging () const override |
get the state of Logging of start and end messages More... | |
void | setChildStartProgress (const double startProgress) const override |
setting the child start progress More... | |
void | setChildEndProgress (const double endProgress) const override |
setting the child end progress More... | |
std::string | toString () const override |
Serialize an object to a string. More... | |
::Json::Value | toJson () const override |
Serialize an object to a json object. More... | |
virtual std::shared_ptr< Algorithm > | createChildAlgorithm (const std::string &name, const double startProgress=-1., const double endProgress=-1., const bool enableLogging=true, const int &version=-1) |
Create a Child Algorithm. More... | |
void | setupAsChildAlgorithm (const Algorithm_sptr &algorithm, const double startProgress=-1., const double endProgress=-1., const bool enableLogging=true) |
Setup algorithm as child algorithm. More... | |
void | trackAlgorithmHistory (std::shared_ptr< AlgorithmHistory > parentHist) |
set whether we wish to track the child algorithm's history and pass it the parent object to fill. More... | |
void | findWorkspaces (WorkspaceVector &workspaces, unsigned int direction, bool checkADS=false) const |
Populate lists of the workspace properties for a given direction (InOut workspaces are included in both input/output) More... | |
virtual bool | checkGroups () |
Check the input workspace properties for groups. More... | |
virtual bool | processGroups () |
Process WorkspaceGroup inputs. More... | |
void | copyNonWorkspaceProperties (IAlgorithm *alg, int periodNum) |
Copy all the non-workspace properties from this to alg. More... | |
const Parallel::Communicator & | communicator () const |
Returns a const reference to the (MPI) communicator of the algorithm. More... | |
void | setCommunicator (const Parallel::Communicator &communicator) |
Sets the (MPI) communicator of the algorithm. More... | |
void | declareProperty (std::unique_ptr< Kernel::Property > p, const std::string &doc="") override |
Add a property to the list of managed properties. More... | |
void | declareOrReplaceProperty (std::unique_ptr< Kernel::Property > p, const std::string &doc="") override |
Add or replace property in the list of managed properties. More... | |
void | resetProperties () override |
Reset property values back to initial values (blank or default values) More... | |
void | setProperties (const std::string &propertiesJson, const std::unordered_set< std::string > &ignoreProperties=std::unordered_set< std::string >(), bool createMissing=false) override |
Set the ordered list of properties by one string of values, separated by semicolons. More... | |
void | setProperties (const ::Json::Value &jsonValue, const std::unordered_set< std::string > &ignoreProperties=std::unordered_set< std::string >(), bool createMissing=false) override |
Sets all the declared properties from a json object. More... | |
void | setPropertiesWithString (const std::string &propertiesString, const std::unordered_set< std::string > &ignoreProperties=std::unordered_set< std::string >()) override |
Sets all the declared properties from a string. More... | |
void | setPropertyValue (const std::string &name, const std::string &value) override |
Set the value of a property by string N.B. More... | |
void | setPropertyValueFromJson (const std::string &name, const Json::Value &value) override |
Set the value of a property by Json::Value object. More... | |
void | setPropertyOrdinal (const int &index, const std::string &value) override |
Set the value of a property by an index N.B. More... | |
virtual void | copyPropertiesFrom (const Algorithm &alg) |
Make m_properties point to the same PropertyManager as alg.m_properties. More... | |
bool | existsProperty (const std::string &name) const override |
Checks whether the named property is already in the list of managed property. More... | |
bool | validateProperties () const override |
Validates all the properties in the collection. More... | |
size_t | propertyCount () const override |
Count the number of properties under management. More... | |
std::string | getPropertyValue (const std::string &name) const override |
Get the value of a property as a string. More... | |
const std::vector< Kernel::Property * > & | getProperties () const override |
Get the list of managed properties. More... | |
std::vector< std::string > | getDeclaredPropertyNames () const noexcept override |
Return the list of declared property names. More... | |
TypedValue | getProperty (const std::string &name) const override |
Get the value of a property. More... | |
std::string | asString (bool withDefaultValues=false) const override |
Return the property manager serialized as a string. More... | |
::Json::Value | asJson (bool withDefaultValues=false) const override |
Return the property manager serialized as a json object. More... | |
bool | isDefault (const std::string &name) const |
void | removeProperty (const std::string &name, const bool delproperty=true) override |
Removes the property from management. More... | |
std::unique_ptr< Kernel::Property > | takeProperty (const size_t index) override |
Removes the property from management and returns a pointer to it. More... | |
void | clear () override |
Clears all properties under management. More... | |
void | afterPropertySet (const std::string &) override |
Override this method to perform a custom action right after a property was set. More... | |
void | filterByTime (const Types::Core::DateAndTime &, const Types::Core::DateAndTime &) override |
void | splitByTime (std::vector< Kernel::SplittingInterval > &, std::vector< Kernel::PropertyManager * >) const override |
void | filterByProperty (const Kernel::TimeSeriesProperty< bool > &, const std::vector< std::string > &) override |
Kernel::Property * | getPointerToProperty (const std::string &name) const override |
Get a property by name. More... | |
Kernel::Property * | getPointerToPropertyOrdinal (const int &index) const override |
Get a property by an index. More... | |
virtual void | declareProperty (std::unique_ptr< Property > p, const std::string &doc="")=0 |
Function to declare properties (i.e. store them) More... | |
template<typename T > | |
void | declareProperty (const std::string &name, T value, IValidator_sptr validator=std::make_shared< NullValidator >(), const std::string &doc="", const unsigned int direction=Direction::Input) |
Add a property of the template type to the list of managed properties. More... | |
template<typename T > | |
void | declareProperty (const std::string &name, T value, const std::string &doc, const unsigned int direction=Direction::Input) |
Add a property to the list of managed properties with no validator. More... | |
template<typename T > | |
void | declareProperty (const std::string &name, T value, const unsigned int direction) |
Add a property of the template type to the list of managed properties. More... | |
void | declareProperty (const std::string &name, const char *value, IValidator_sptr validator=std::make_shared< NullValidator >(), const std::string &doc=std::string(), const unsigned int direction=Direction::Input) |
Specialised version of declareProperty template method to prevent the creation of a PropertyWithValue of type const char* if an argument in quotes is passed (it will be converted to a string). More... | |
void | declareProperty (const std::string &name, const char *value, const std::string &doc, IValidator_sptr validator=std::make_shared< NullValidator >(), const unsigned int direction=Direction::Input) |
Specialised version of declareProperty template method to prevent the creation of a PropertyWithValue of type const char* if an argument in quotes is passed (it will be converted to a string). More... | |
void | declareProperty (const std::string &name, const char *value, const unsigned int direction) |
Add a property of string type to the list of managed properties. More... | |
const std::vector< std::string > | categories () const override |
Function to return all of the categories that contain this algorithm. More... | |
const std::string | categorySeparator () const override |
Function to return the separator token for the category string. More... | |
const std::string | alias () const override |
function to return any aliases to the algorithm; A default implementation is provided More... | |
const std::string | aliasDeprecated () const override |
Expiration date (in ISO8601 format) for the algorithm aliases; default implementation for no expiration date. More... | |
const std::string | helpURL () const override |
function to return URL for algorithm documentation; A default implementation is provided. More... | |
template<typename T , typename = typename std::enable_if<std::is_convertible<T *, MatrixWorkspace *>::value>::type> | |
std::tuple< std::shared_ptr< T >, Indexing::SpectrumIndexSet > | getWorkspaceAndIndices (const std::string &name) const |
template<typename T1 , typename T2 , typename = typename std::enable_if<std::is_convertible<T1 *, MatrixWorkspace *>::value>::type, typename = typename std::enable_if<std::is_convertible<T2 *, std::string *>::value || std::is_convertible<T2 *, std::vector<int64_t> *>::value>::type> | |
void | setWorkspaceInputProperties (const std::string &name, const std::shared_ptr< T1 > &wksp, IndexType type, const T2 &list) |
template<typename T1 , typename T2 , typename = typename std::enable_if<std::is_convertible<T1 *, MatrixWorkspace *>::value>::type, typename = typename std::enable_if<std::is_convertible<T2 *, std::string *>::value || std::is_convertible<T2 *, std::vector<int64_t> *>::value>::type> | |
void | setWorkspaceInputProperties (const std::string &name, const std::string &wsName, IndexType type, const T2 &list) |
const std::string | workspaceMethodName () const override |
const std::vector< std::string > | workspaceMethodOn () const override |
const std::string | workspaceMethodInputProperty () const override |
AlgorithmID | getAlgorithmID () const override |
Algorithm ID. More... | |
virtual void | addObserver (const Poco::AbstractObserver &observer) const =0 |
Add an observer for a notification. More... | |
virtual const std::string | alias () const =0 |
function to return any aliases of the algorithm. More... | |
virtual const std::string | aliasDeprecated () const =0 |
Expiration date (in ISO8601 format) for the algorithm aliases. Empty if no expiration date. More... | |
virtual void | cancel ()=0 |
Raises the cancel flag. More... | |
virtual const std::vector< std::string > | categories () const =0 |
Function to return all of the categories that contain this algorithm. More... | |
virtual const std::string | category () const =0 |
function to return a category of the algorithm. More... | |
virtual const std::string | categorySeparator () const =0 |
Function to return the separator token for the category string. More... | |
virtual void | enableHistoryRecordingForChild (const bool on)=0 |
If true history will be recorded for a child. More... | |
virtual bool | execute ()=0 |
System execution. More... | |
virtual void | executeAsChildAlg ()=0 |
Execute as a Child Algorithm, with try/catch. More... | |
virtual Poco::ActiveResult< bool > | executeAsync ()=0 |
Asynchronous execution of the algorithm. More... | |
virtual ExecutionState | executionState () const =0 |
Gets the current execution state. More... | |
virtual AlgorithmID | getAlgorithmID () const =0 |
Algorithm ID. More... | |
virtual bool | getAlgStartupLogging () const =0 |
get the state of Logging of start and end messages More... | |
virtual bool | getAlwaysStoreInADS () const =0 |
To query whether the output is stored in the analysis data service. More... | |
virtual int | getLoggingOffset () const =0 |
returns the logging priority offset More... | |
virtual const std::string | helpURL () const =0 |
function to return an optional URL for documentation. More... | |
virtual void | initialize ()=0 |
Initialization method invoked by the framework. More... | |
virtual bool | isChild () const =0 |
To query whether algorithm is a child. Default to false. More... | |
virtual bool | isExecuted () const =0 |
Check whether the algorithm has been executed sucessfully. More... | |
virtual bool | isInitialized () const =0 |
Check whether the algorithm is initialized properly. More... | |
virtual bool | isLogging () const =0 |
returns the status of logging, True = enabled More... | |
virtual bool | isReadyForGarbageCollection () const =0 |
True if the algorithm is ready for garbage collection. More... | |
virtual bool | isRunning () const =0 |
True if the algorithm is running. More... | |
virtual const std::string | name () const =0 |
function to return a name of the algorithm, must be overridden in all algorithms More... | |
virtual void | removeObserver (const Poco::AbstractObserver &observer) const =0 |
Remove an observer. More... | |
virtual ResultState | resultState () const =0 |
Gets the currnet result State. More... | |
virtual const std::vector< std::string > | seeAlso () const =0 |
Function to return all of the seeAlso algorithms related to this algorithm. More... | |
virtual void | setAlgStartupLogging (const bool enabled)=0 |
disable Logging of start and end messages More... | |
virtual void | setAlwaysStoreInADS (const bool doStore)=0 |
Set whether we always store the output in the analysis data service. More... | |
virtual void | setChild (const bool isChild)=0 |
To set whether algorithm is a child. More... | |
virtual void | setChildEndProgress (const double endProgress) const =0 |
setting the child end progress More... | |
virtual void | setChildStartProgress (const double startProgress) const =0 |
setting the child start progress More... | |
virtual void | setLogging (const bool value)=0 |
Logging can be disabled by passing a value of false. More... | |
virtual void | setLoggingOffset (const int value)=0 |
gets the logging priority offset More... | |
virtual void | setRethrows (const bool rethrow)=0 |
To query whether an algorithm should rethrow exceptions when executing. More... | |
virtual const std::string | summary () const =0 |
function returns a summary message that will be displayed in the default GUI, and in the help. More... | |
virtual ::Json::Value | toJson () const =0 |
Serialize an algorithm as Json. More... | |
virtual std::string | toString () const =0 |
Serialize an algorithm. More... | |
virtual std::map< std::string, std::string > | validateInputs ()=0 |
Method checking errors on ALL the inputs, before execution. More... | |
virtual int | version () const =0 |
function to return a version of the algorithm, must be overridden in all algorithms More... | |
Algorithms As Methods | |
Public Member Functions inherited from Mantid::Kernel::IPropertyManager | |
virtual ::Json::Value | asJson (bool withDefaultValues=false) const =0 |
Return the property manager serialized as a json object. More... | |
virtual std::string | asString (bool withDefaultValues=false) const =0 |
Return the property manager serialized as a string. More... | |
virtual void | declareOrReplaceProperty (std::unique_ptr< Property > p, const std::string &doc="")=0 |
Function to declare properties (i.e. store them) More... | |
void | declareProperty (const std::string &name, const char *value, const std::string &doc, IValidator_sptr validator=std::make_shared< NullValidator >(), const unsigned int direction=Direction::Input) |
Specialised version of declareProperty template method to prevent the creation of a PropertyWithValue of type const char* if an argument in quotes is passed (it will be converted to a string). More... | |
void | declareProperty (const std::string &name, const char *value, const unsigned int direction) |
Add a property of string type to the list of managed properties. More... | |
void | declareProperty (const std::string &name, const char *value, IValidator_sptr validator=std::make_shared< NullValidator >(), const std::string &doc=std::string(), const unsigned int direction=Direction::Input) |
Specialised version of declareProperty template method to prevent the creation of a PropertyWithValue of type const char* if an argument in quotes is passed (it will be converted to a string). More... | |
template<typename T > | |
void | declareProperty (const std::string &name, T value, const std::string &doc, const unsigned int direction=Direction::Input) |
Add a property to the list of managed properties with no validator. More... | |
template<typename T > | |
void | declareProperty (const std::string &name, T value, const unsigned int direction) |
Add a property of the template type to the list of managed properties. More... | |
template<typename T > | |
void | declareProperty (const std::string &name, T value, IValidator_sptr validator=std::make_shared< NullValidator >(), const std::string &doc="", const unsigned int direction=Direction::Input) |
Add a property of the template type to the list of managed properties. More... | |
virtual void | declareProperty (std::unique_ptr< Property > p, const std::string &doc="")=0 |
Function to declare properties (i.e. store them) More... | |
virtual bool | existsProperty (const std::string &name) const =0 |
Checks whether the named property is already in the list of managed property. More... | |
virtual void | filterByProperty (const TimeSeriesProperty< bool > &, const std::vector< std::string > &)=0 |
virtual void | filterByTime (const Types::Core::DateAndTime &, const Types::Core::DateAndTime &)=0 |
virtual std::vector< std::string > | getDeclaredPropertyNames () const noexcept=0 |
Get the list of managed property names. More... | |
virtual Property * | getPointerToProperty (const std::string &name) const =0 |
Get a pointer to property by name. More... | |
virtual const std::vector< Property * > & | getProperties () const =0 |
Get the list of managed properties. More... | |
std::vector< Property * > | getPropertiesInGroup (const std::string &group) const |
Get the list of managed properties in a given group. More... | |
virtual TypedValue | getProperty (const std::string &name) const =0 |
Get the value of a property. More... | |
virtual std::string | getPropertyValue (const std::string &name) const =0 |
Get the value of a property as a string. More... | |
virtual size_t | propertyCount () const =0 |
Returns the number of properties under management. More... | |
virtual void | removeProperty (const std::string &name, const bool delproperty=true)=0 |
Removes the property from management. More... | |
virtual void | resetProperties ()=0 |
virtual void | setProperties (const ::Json::Value &jsonValue, const std::unordered_set< std::string > &ignoreProperties=std::unordered_set< std::string >(), bool createMissing=false)=0 |
Sets all the properties from a json object. More... | |
virtual void | setProperties (const std::string &propertiesJson, const std::unordered_set< std::string > &ignoreProperties=std::unordered_set< std::string >(), bool createMissing=false)=0 |
Sets all properties from a string. More... | |
virtual void | setPropertiesWithString (const std::string &propertiesString, const std::unordered_set< std::string > &ignoreProperties=std::unordered_set< std::string >())=0 |
Sets all the declared properties from a string. More... | |
IPropertyManager * | setProperty (const std::string &name, const char *value) |
Specialised version of setProperty template method to handle const char *. More... | |
IPropertyManager * | setProperty (const std::string &name, const std::string &value) |
Specialised version of setProperty template method to handle std::string. More... | |
template<typename T > | |
IPropertyManager * | setProperty (const std::string &name, const T &value) |
Templated method to set the value of a PropertyWithValue. More... | |
template<typename T > | |
IPropertyManager * | setProperty (const std::string &name, std::unique_ptr< T > value) |
Templated method to set the value of a PropertyWithValue from a std::unique_ptr. More... | |
void | setPropertyGroup (const std::string &name, const std::string &group) |
Set the group for a given property. More... | |
virtual void | setPropertyOrdinal (const int &index, const std::string &value)=0 |
Set the value of a property by an index. More... | |
void | setPropertySettings (const std::string &name, std::unique_ptr< IPropertySettings > settings) |
virtual void | setPropertyValue (const std::string &name, const std::string &value)=0 |
Sets property value from a string. More... | |
virtual void | setPropertyValueFromJson (const std::string &name, const Json::Value &value)=0 |
Sets property value from a Json::Value. More... | |
virtual void | splitByTime (std::vector< SplittingInterval > &, std::vector< PropertyManager * >) const =0 |
virtual std::unique_ptr< Property > | takeProperty (const size_t index)=0 |
Removes the property from management and returns a pointer to it. More... | |
void | updatePropertyValues (const IPropertyManager &other) |
Update values of the existing properties. More... | |
virtual bool | validateProperties () const =0 |
Validates all the properties in the collection. More... | |
virtual | ~IPropertyManager ()=default |
Private Types | |
enum | { FIT , MONTECARLO } |
Fit mode. More... | |
enum | { CONSTANT , USEINPUT } |
Standard error mode. More... | |
Private Member Functions | |
bool | acceptOrDenyChange (double curchisq, double newchisq, double temperature) |
Determine whether the proposed value should be accepted or denied. More... | |
void | addOrReplace (std::map< std::string, Parameter > ¶meters, const std::string &parname, double parvalue) |
Add a parameter to parameter map. More... | |
void | addParameterToMCMinimize (std::vector< std::string > &parnamesforMC, const std::string &parname, std::map< std::string, Parameter > parammap) |
Add parameter (to a vector of string/name) for MC random walk. More... | |
void | bookKeepMCResult (std::map< std::string, Parameter > parammap, double chisq, int istep, int igroup, std::map< std::string, Parameter > &bestparammap) |
Book keep the best fitting result. More... | |
double | calculateFunction (const std::map< std::string, Parameter > ¶mmap, std::vector< double > &vecY) |
Implement parameter values, calculate function and its chi square. More... | |
double | calculateFunctionError (const API::IFunction_sptr &function, const DataObjects::Workspace2D_sptr &dataws, int wsindex) |
Calculate Chi^2 of the a function with all parameters are fixed. More... | |
bool | doFitFunction (const API::IFunction_sptr &function, const DataObjects::Workspace2D_sptr &dataws, int wsindex, const std::string &minimizer, int numiters, double &chi2, std::string &fitstatus) |
Fit function (single step) More... | |
double | doSimulatedAnnealing (std::map< std::string, Parameter > inparammap) |
Do MC/simulated annealing to refine parameters. More... | |
void | exec () override |
Implement abstract Algorithm methods. More... | |
double | execFitParametersMC () |
Refine instrument parameters by Monte Carlo/simulated annealing method. More... | |
double | execFitParametersNonMC () |
Fit instrument parameters by non Monte Carlo algorithm. More... | |
double | fitFunction (const API::IFunction_sptr &function, const DataObjects::Workspace2D_sptr &dataws, int wsindex, bool powerfit) |
Fit function by non MC minimzer(s) More... | |
DataObjects::TableWorkspace_sptr | genOutputProfileTable (std::map< std::string, Parameter > parameters, double startchi2, double finalchi2) |
Construct an output TableWorkspace for refined peak profile parameters. More... | |
DataObjects::Workspace2D_sptr | genOutputWorkspace (const API::FunctionDomain1DVector &domain, const API::FunctionValues &rawvalues) |
Construct output. More... | |
void | init () override |
Implement abstract Algorithm methods. More... | |
void | parseTableWorkspace (const DataObjects::TableWorkspace_sptr &tablews, std::map< std::string, Parameter > ¶mmap) |
Parse table workspace to a map of Parameters. More... | |
void | parseTableWorkspaces () |
Parse TableWorkspaces. More... | |
void | processInputProperties () |
Process input properties. More... | |
void | proposeNewValues (const std::vector< std::string > &mcgroup, std::map< std::string, Parameter > &curparammap, std::map< std::string, Parameter > &newparammap, double currchisq) |
Propose new parameters. More... | |
void | setFunctionParameterFitSetups (const API::IFunction_sptr &function, std::map< std::string, Parameter > params) |
Set parameter fitting setup (boundary, fix or unfix) to function from Parameter map. More... | |
void | setFunctionParameterValues (const API::IFunction_sptr &function, std::map< std::string, Parameter > params) |
Set parameter values to function from Parameter map. More... | |
void | setupRandomWalkStrategy (std::map< std::string, Parameter > ¶mmap, std::vector< std::vector< std::string > > &mcgroups) |
Set up Monte Carlo random walk strategy. More... | |
void | updateFunctionParameterValues (API::IFunction_sptr function, std::map< std::string, Parameter > ¶ms) |
Update parameter values to Parameter map from fuction map. More... | |
Private Attributes | |
double | m_bestChiSq |
Book keep for MC. More... | |
int | m_bestChiSqGroup |
int | m_bestChiSqStep |
double | m_dampingFactor |
Damping factor. More... | |
DataObjects::Workspace2D_sptr | m_dataWS |
Data workspace containg peak positions. More... | |
enum Mantid::CurveFitting::Algorithms::RefinePowderInstrumentParameters3:: { ... } | m_fitMode |
Fit mode. More... | |
int | m_numWalkSteps |
Monte Carlo random walk steps. More... | |
DataObjects::TableWorkspace_sptr | m_paramTable |
TableWorkspace containing peak parameters value and fit information. More... | |
Functions::ThermalNeutronDtoTOFFunction_sptr | m_positionFunc |
My function for peak positions. More... | |
std::map< std::string, Parameter > | m_profileParameters |
Data structure (map of Parameters) to hold parameters. More... | |
int | m_randomSeed |
Random seed. More... | |
enum Mantid::CurveFitting::Algorithms::RefinePowderInstrumentParameters3:: { ... } | m_stdMode |
Standard error mode. More... | |
int | m_wsIndex |
Workspace index of the peak positions. More... | |
Additional Inherited Members | |
Public Types inherited from Mantid::API::Algorithm | |
using | WorkspaceVector = std::vector< std::shared_ptr< Workspace > > |
Static Public Member Functions inherited from Mantid::API::Algorithm | |
static IAlgorithm_sptr | fromString (const std::string &input) |
De-serialize an object from a string. More... | |
static IAlgorithm_sptr | fromJson (const Json::Value &input) |
De-serialize an object from a Json. More... | |
static IAlgorithm_sptr | fromHistory (const AlgorithmHistory &history) |
Construct an object from a history entry. More... | |
Public Attributes inherited from Mantid::API::Algorithm | |
bool | calledByAlias = false |
Flag to indicate if the algorithm is called by its alias. More... | |
Protected Member Functions inherited from Mantid::API::Algorithm | |
void | exec (Parallel::ExecutionMode executionMode) |
Runs the algorithm with the specified execution mode. More... | |
virtual void | execDistributed () |
Runs the algorithm in distributed execution mode. More... | |
virtual void | execMasterOnly () |
Runs the algorithm in master-only execution mode. More... | |
virtual Parallel::ExecutionMode | getParallelExecutionMode (const std::map< std::string, Parallel::StorageMode > &storageModes) const |
Get correct execution mode based on input storage modes for an MPI run. More... | |
virtual const std::string | workspaceMethodOnTypes () const |
Returns a semi-colon separated list of workspace types to attach this algorithm. More... | |
void | cacheWorkspaceProperties () |
Go through the properties and cache the input/output workspace properties for later use. More... | |
void | cacheInputWorkspaceHistories () |
Cache the histories of any input workspaces so they can be copied over after algorithm completion. More... | |
void | setExecutionState (const ExecutionState state) |
Sets the current execution state. More... | |
void | setResultState (const ResultState state) |
Sets the result execution state. More... | |
void | store () |
Stores any output workspaces into the AnalysisDataService. More... | |
void | progress (double p, const std::string &msg="", double estimatedTime=0.0, int progressPrecision=0) |
Sends ProgressNotification. More... | |
void | interruption_point () |
This is called during long-running operations, and check if the algorithm has requested that it be cancelled. More... | |
Poco::NotificationCenter & | notificationCenter () const |
Return a reference to the algorithm's notification dispatcher. More... | |
void | handleChildProgressNotification (const Poco::AutoPtr< ProgressNotification > &pNf) |
Observation slot for child algorithm progress notification messages, these are scaled and then signalled for this algorithm. More... | |
const Poco::AbstractObserver & | progressObserver () const |
Return a reference to the algorithm's object that is reporting progress. More... | |
bool | isWorkspaceProperty (const Kernel::Property *const prop) const |
checks the property is a workspace property More... | |
bool | trackingHistory () |
get whether we are tracking the history for this algorithm, More... | |
virtual void | fillHistory () |
Copy workspace history for input workspaces to output workspaces and record the history for ths algorithm. More... | |
virtual void | setOtherProperties (IAlgorithm *alg, const std::string &propertyName, const std::string &propertyValue, int periodNum) |
Virtual method to set the non workspace properties for this algorithm. More... | |
template<typename T , const int AllowedIndexTypes = static_cast<int>(IndexType::WorkspaceIndex), typename... WSPropArgs, typename = typename std::enable_if<std::is_convertible<T *, MatrixWorkspace *>::value>::type> | |
void | declareWorkspaceInputProperties (const std::string &propertyName, const std::string &doc, WSPropArgs &&...wsPropArgs) |
Protected Member Functions inherited from Mantid::Kernel::IPropertyManager | |
virtual void | afterPropertySet (const std::string &) |
Override this method to perform a custom action right after a property was set. More... | |
virtual void | clear ()=0 |
Clears all properties under management. More... | |
virtual Property * | getPointerToPropertyOrdinal (const int &index) const =0 |
Get a property by an index. More... | |
template<typename T > | |
T | getValue (const std::string &name) const |
Templated method to get the value of a property. More... | |
template<> | |
MANTID_KERNEL_DLL PropertyManager_sptr | getValue (const std::string &name) const |
template<> | |
MANTID_KERNEL_DLL PropertyManager_const_sptr | getValue (const std::string &name) const |
Static Protected Member Functions inherited from Mantid::API::Algorithm | |
template<typename NumT > | |
static bool | isEmpty (const NumT toCheck) |
checks that the value was not set by users, uses the value in empty double/int. More... | |
Protected Attributes inherited from Mantid::API::Algorithm | |
std::atomic< bool > | m_cancel |
Set to true to stop execution. More... | |
std::atomic< bool > | m_parallelException |
Set if an exception is thrown, and not caught, within a parallel region. More... | |
std::vector< IWorkspaceProperty * > | m_inputWorkspaceProps |
All the WorkspaceProperties that are Input or InOut. Set in execute() More... | |
std::shared_ptr< AlgorithmHistory > | m_history |
Pointer to the history for the algorithm being executed. More... | |
Kernel::Logger | m_log |
Logger for this algorithm. More... | |
Kernel::Logger & | g_log |
std::shared_ptr< AlgorithmHistory > | m_parentHistory |
Pointer to the parent history object (if set) More... | |
std::vector< WorkspaceVector > | m_unrolledInputWorkspaces |
One vector of workspaces for each input workspace property. More... | |
size_t | m_groupSize |
Size of the group(s) being processed. More... | |
bool | m_usingBaseProcessGroups = false |
distinguish between base processGroups() and overriden/algorithm specific versions More... | |
Static Protected Attributes inherited from Mantid::API::Algorithm | |
static size_t | g_execCount = 0 |
Counter to keep track of algorithm execution order. More... | |
RefinePowderInstrumentParameters3 :
Definition at line 26 of file RefinePowderInstrumentParameters3.h.
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Fit mode.
Enumerator | |
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FIT | |
MONTECARLO |
Definition at line 136 of file RefinePowderInstrumentParameters3.h.
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Standard error mode.
Enumerator | |
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CONSTANT | |
USEINPUT |
Definition at line 139 of file RefinePowderInstrumentParameters3.h.
Mantid::CurveFitting::Algorithms::RefinePowderInstrumentParameters3::RefinePowderInstrumentParameters3 | ( | ) |
Constructor.
Definition at line 32 of file RefinePowderInstrumentParameters3.cpp.
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Determine whether the proposed value should be accepted or denied.
curchisq | present chi^2 (as a factor in step size) |
newchisq | new chi^2 (as a factor in step size) |
temperature | annealing temperature |
Definition at line 581 of file RefinePowderInstrumentParameters3.cpp.
Referenced by doSimulatedAnnealing().
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Add a parameter to parameter map.
If this parametere does exist, then replace the value of it
If this parametere does exist, then replace the value of it.
parameters | map |
parname | string, parameter name |
parvalue | double, parameter value |
Definition at line 1015 of file RefinePowderInstrumentParameters3.cpp.
References Mantid::CurveFitting::Algorithms::Parameter::curvalue, and Mantid::CurveFitting::Algorithms::Parameter::name.
Referenced by genOutputProfileTable().
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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.
parnamesforMC | vector of parameter for MC minimizer |
parname | name of parameter to check whether to put into refinement list |
parammap | :: parammap |
Definition at line 718 of file RefinePowderInstrumentParameters3.cpp.
References Mantid::Kernel::Logger::error(), and Mantid::API::Algorithm::g_log.
Referenced by setupRandomWalkStrategy().
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Book keep the best fitting result.
Definition at line 600 of file RefinePowderInstrumentParameters3.cpp.
References Mantid::CurveFitting::Algorithms::duplicateParameters(), m_bestChiSq, m_bestChiSqGroup, and m_bestChiSqStep.
Referenced by doSimulatedAnnealing().
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Implement parameter values, calculate function and its chi square.
parammap | if size = 0, there is no action to set function parameter. |
vecY | :: vecY Return: chi^2 |
Definition at line 740 of file RefinePowderInstrumentParameters3.cpp.
References Mantid::CurveFitting::Algorithms::calculateFunctionChiSquare(), m_dataWS, m_positionFunc, m_wsIndex, and setFunctionParameterValues().
Referenced by doSimulatedAnnealing().
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Calculate Chi^2 of the a function with all parameters are fixed.
Definition at line 785 of file RefinePowderInstrumentParameters3.cpp.
References doFitFunction(), Mantid::API::Algorithm::g_log, and Mantid::Kernel::Logger::warning().
Referenced by doSimulatedAnnealing(), exec(), and fitFunction().
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Algorithm's category for identification overriding a virtual method.
Reimplemented from Mantid::API::Algorithm.
Definition at line 40 of file RefinePowderInstrumentParameters3.h.
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Fit function (single step)
Fit function Minimizer: "Levenberg-MarquardtMD"/"Simplex".
Definition at line 917 of file RefinePowderInstrumentParameters3.cpp.
References Mantid::API::Algorithm::createChildAlgorithm(), Mantid::Kernel::Logger::debug(), Mantid::API::Algorithm::g_log, Mantid::Kernel::Logger::information(), m_positionFunc, and Mantid::Kernel::Logger::warning().
Referenced by calculateFunctionError(), doSimulatedAnnealing(), and fitFunction().
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Do MC/simulated annealing to refine parameters.
Helpful: double curchi2 = calculateD2TOFFunction(mFunction, domain, values, rawY, rawE);
Definition at line 318 of file RefinePowderInstrumentParameters3.cpp.
References acceptOrDenyChange(), bookKeepMCResult(), calculateFunction(), calculateFunctionError(), doFitFunction(), Mantid::CurveFitting::Algorithms::duplicateParameters(), Mantid::API::Algorithm::g_log, Mantid::API::Algorithm::getProperty(), m_bestChiSq, m_bestChiSqGroup, m_bestChiSqStep, m_dataWS, m_positionFunc, m_wsIndex, Mantid::Kernel::Logger::notice(), proposeNewValues(), setFunctionParameterValues(), setupRandomWalkStrategy(), and Mantid::Kernel::Logger::warning().
Referenced by execFitParametersMC().
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Implement abstract Algorithm methods.
Main execution body.
Implements Mantid::API::Algorithm.
Definition at line 100 of file RefinePowderInstrumentParameters3.cpp.
References calculateFunctionError(), execFitParametersMC(), execFitParametersNonMC(), FIT, Mantid::API::Algorithm::g_log, genOutputProfileTable(), genOutputWorkspace(), m_dataWS, m_fitMode, m_positionFunc, m_profileParameters, m_wsIndex, MONTECARLO, Mantid::Kernel::Logger::notice(), parseTableWorkspaces(), processInputProperties(), setFunctionParameterValues(), and Mantid::Kernel::IPropertyManager::setProperty().
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Refine instrument parameters by Monte Carlo/simulated annealing method.
Definition at line 299 of file RefinePowderInstrumentParameters3.cpp.
References doSimulatedAnnealing(), Mantid::API::Algorithm::g_log, m_bestChiSqGroup, m_bestChiSqStep, m_profileParameters, and Mantid::Kernel::Logger::notice().
Referenced by exec().
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Fit instrument parameters by non Monte Carlo algorithm.
Fit instrument parameters by non Monte Carlo algorithm Requirement: m_positionFunc should have the best fit result;.
Definition at line 278 of file RefinePowderInstrumentParameters3.cpp.
References fitFunction(), Mantid::API::Algorithm::g_log, m_dataWS, m_positionFunc, m_profileParameters, m_wsIndex, Mantid::Kernel::Logger::notice(), and setFunctionParameterFitSetups().
Referenced by exec().
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Fit function by non MC minimzer(s)
Fit a function by trying various minimizer or minimizer combination.
function | :: an instance of a function to fit |
dataws | :: a workspace with the data |
wsindex | :: a histogram index |
powerfit | :: a flag to choose a robust algorithm to fit function |
Return: double chi2 of the final (best) solution. If fitting fails, chi2 wil be maximum double
Definition at line 828 of file RefinePowderInstrumentParameters3.cpp.
References calculateFunctionError(), doFitFunction(), Mantid::API::Algorithm::g_log, m_profileParameters, Mantid::Kernel::Logger::notice(), Mantid::CurveFitting::Algorithms::restoreFunctionParameterValue(), Mantid::CurveFitting::Algorithms::storeFunctionParameterValue(), and Mantid::Kernel::Logger::warning().
Referenced by execFitParametersNonMC().
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Construct an output TableWorkspace for refined peak profile parameters.
Construct an output TableWorkspace for fitting result (profile parameters)
Definition at line 971 of file RefinePowderInstrumentParameters3.cpp.
References addOrReplace(), Mantid::CurveFitting::Algorithms::Parameter::curvalue, Mantid::CurveFitting::Algorithms::Parameter::fit, Mantid::CurveFitting::Algorithms::Parameter::fiterror, Mantid::CurveFitting::Algorithms::Parameter::maxvalue, Mantid::CurveFitting::Algorithms::Parameter::minvalue, Mantid::CurveFitting::Algorithms::Parameter::name, and Mantid::CurveFitting::Algorithms::Parameter::stepsize.
Referenced by exec().
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Construct output.
Definition at line 1031 of file RefinePowderInstrumentParameters3.cpp.
References Mantid::DataObjects::create(), Mantid::Kernel::getZscore(), Mantid::Kernel::SingletonHolder< T >::Instance(), m_dataWS, m_positionFunc, m_wsIndex, Mantid::API::FunctionDomain1D::toVector(), and Mantid::API::FunctionValues::toVector().
Referenced by exec().
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Implement abstract Algorithm methods.
Declare properties.
Implements Mantid::API::Algorithm.
Definition at line 40 of file RefinePowderInstrumentParameters3.cpp.
References Mantid::API::Algorithm::declareProperty(), Mantid::Kernel::Direction::Input, and Mantid::Kernel::Direction::Output.
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Algorithm's name for identification overriding a virtual method.
Implements Mantid::API::Algorithm.
Definition at line 31 of file RefinePowderInstrumentParameters3.h.
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Parse table workspace to a map of Parameters.
Definition at line 213 of file RefinePowderInstrumentParameters3.cpp.
References Mantid::CurveFitting::Algorithms::convertToDict(), Mantid::CurveFitting::Algorithms::Parameter::curvalue, Mantid::CurveFitting::Algorithms::Parameter::fit, Mantid::CurveFitting::Algorithms::getStringIndex(), Mantid::CurveFitting::Algorithms::Parameter::maxvalue, Mantid::CurveFitting::Algorithms::Parameter::minvalue, Mantid::CurveFitting::Algorithms::Parameter::name, and Mantid::CurveFitting::Algorithms::Parameter::stepsize.
Referenced by parseTableWorkspaces().
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Parse TableWorkspaces.
Definition at line 204 of file RefinePowderInstrumentParameters3.cpp.
References m_paramTable, m_profileParameters, and parseTableWorkspace().
Referenced by exec().
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Process input properties.
Definition at line 157 of file RefinePowderInstrumentParameters3.cpp.
References CONSTANT, FIT, Mantid::API::Algorithm::getProperty(), m_dampingFactor, m_dataWS, m_fitMode, m_numWalkSteps, m_paramTable, m_randomSeed, m_stdMode, m_wsIndex, MONTECARLO, and USEINPUT.
Referenced by exec().
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Propose new parameters.
mcgroup | list of parameters to have new values proposed |
currchisq | present chi^2 (as a factor in step size) |
curparammap | current parameter maps |
newparammap | parameters map containing new/proposed value |
Definition at line 478 of file RefinePowderInstrumentParameters3.cpp.
References Mantid::CurveFitting::Algorithms::Parameter::curvalue, Mantid::Kernel::Logger::debug(), fabs, Mantid::API::Algorithm::g_log, m_bestChiSq, m_dampingFactor, Mantid::CurveFitting::Algorithms::Parameter::maxabsstepsize, Mantid::CurveFitting::Algorithms::Parameter::mcA0, Mantid::CurveFitting::Algorithms::Parameter::mcA1, 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, and Mantid::CurveFitting::Algorithms::Parameter::sumstepsize.
Referenced by doSimulatedAnnealing().
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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 37 of file RefinePowderInstrumentParameters3.h.
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Set parameter fitting setup (boundary, fix or unfix) to function from Parameter map.
Update parameter values to Parameter map from fuction map void RefinePowderInstrumentParameters3::updateFunctionParameterValues(IFunction_sptr function, map<string, Parameter>& params) {.
Set up stringstream msgss; msgss << "Update Instrument Function Parameter To Storage Map : \n";
std::map<std::string, Parameter>::iterator paramiter; for (size_t i = 0; i < funparamnames.size(); ++i) { string parname = funparamnames[i]; paramiter = params.find(parname);
if (paramiter != params.end()) { Found, set up the parameter Parameter& param = paramiter->second; param.prevalue = param.value; param.value = function->getParameter(parname);
msgss << setw(10) << parname << " = " << param.value << '
'; } } // ENDFOR parameter name
g_log.information(msgss.str());
return; } Set parameter fitting setup (boundary, fix or unfix) to function from Parameter map
Definition at line 1150 of file RefinePowderInstrumentParameters3.cpp.
References Mantid::Kernel::Logger::error(), Mantid::CurveFitting::Algorithms::Parameter::fit, Mantid::API::Algorithm::g_log, m_positionFunc, Mantid::CurveFitting::Algorithms::Parameter::maxvalue, Mantid::CurveFitting::Algorithms::Parameter::minvalue, and Mantid::Kernel::Logger::notice().
Referenced by execFitParametersNonMC().
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Set parameter values to function from Parameter map.
Definition at line 1079 of file RefinePowderInstrumentParameters3.cpp.
References Mantid::CurveFitting::Algorithms::Parameter::curvalue, Mantid::Kernel::Logger::error(), Mantid::API::Algorithm::g_log, and Mantid::Kernel::Logger::information().
Referenced by calculateFunction(), doSimulatedAnnealing(), and exec().
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Set up Monte Carlo random walk strategy.
Definition at line 644 of file RefinePowderInstrumentParameters3.cpp.
References addParameterToMCMinimize(), Mantid::API::Algorithm::g_log, and Mantid::Kernel::Logger::notice().
Referenced by doSimulatedAnnealing().
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Summary of algorithms purpose.
Implements Mantid::API::Algorithm.
Definition at line 33 of file RefinePowderInstrumentParameters3.h.
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Update parameter values to Parameter map from fuction map.
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Algorithm's version for identification overriding a virtual method.
Implements Mantid::API::Algorithm.
Definition at line 36 of file RefinePowderInstrumentParameters3.h.
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Book keep for MC.
Definition at line 157 of file RefinePowderInstrumentParameters3.h.
Referenced by bookKeepMCResult(), doSimulatedAnnealing(), and proposeNewValues().
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Definition at line 159 of file RefinePowderInstrumentParameters3.h.
Referenced by bookKeepMCResult(), doSimulatedAnnealing(), and execFitParametersMC().
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Definition at line 158 of file RefinePowderInstrumentParameters3.h.
Referenced by bookKeepMCResult(), doSimulatedAnnealing(), and execFitParametersMC().
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Damping factor.
Definition at line 154 of file RefinePowderInstrumentParameters3.h.
Referenced by processInputProperties(), and proposeNewValues().
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Data workspace containg peak positions.
Definition at line 127 of file RefinePowderInstrumentParameters3.h.
Referenced by calculateFunction(), doSimulatedAnnealing(), exec(), execFitParametersNonMC(), genOutputWorkspace(), and processInputProperties().
enum { ... } Mantid::CurveFitting::Algorithms::RefinePowderInstrumentParameters3::m_fitMode |
Fit mode.
Referenced by exec(), and processInputProperties().
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Monte Carlo random walk steps.
Definition at line 142 of file RefinePowderInstrumentParameters3.h.
Referenced by processInputProperties().
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TableWorkspace containing peak parameters value and fit information.
Definition at line 133 of file RefinePowderInstrumentParameters3.h.
Referenced by parseTableWorkspaces(), and processInputProperties().
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My function for peak positions.
Definition at line 151 of file RefinePowderInstrumentParameters3.h.
Referenced by calculateFunction(), doFitFunction(), doSimulatedAnnealing(), exec(), execFitParametersNonMC(), genOutputWorkspace(), and setFunctionParameterFitSetups().
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Data structure (map of Parameters) to hold parameters.
Definition at line 148 of file RefinePowderInstrumentParameters3.h.
Referenced by exec(), execFitParametersMC(), execFitParametersNonMC(), fitFunction(), and parseTableWorkspaces().
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Random seed.
Definition at line 145 of file RefinePowderInstrumentParameters3.h.
Referenced by processInputProperties().
enum { ... } Mantid::CurveFitting::Algorithms::RefinePowderInstrumentParameters3::m_stdMode |
Standard error mode.
Referenced by processInputProperties().
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Workspace index of the peak positions.
Definition at line 130 of file RefinePowderInstrumentParameters3.h.
Referenced by calculateFunction(), doSimulatedAnnealing(), exec(), execFitParametersNonMC(), genOutputWorkspace(), and processInputProperties().