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Public Member Functions | Static Public Member Functions | Private Member Functions | Private Attributes | List of all members
Mantid::CurveFitting::Functions::VesuvioResolution Class Reference

Calculate the resolution from a workspace of Vesuvio data using the mass & instrument definition. More...

#include <VesuvioResolution.h>

Inheritance diagram for Mantid::CurveFitting::Functions::VesuvioResolution:
Mantid::API::ParamFunction Mantid::API::IFunction1D Mantid::API::IFunction Mantid::API::IFunction

Public Member Functions

 VesuvioResolution ()
 Default constructor required for factory. More...
 
Function evaluation
std::string name () const override
 
double resolutionFWHM () const
 Access total resolution width. More...
 
double lorentzFWHM () const
 Access lorentz FWHM. More...
 
void function1D (double *out, const double *xValues, const size_t nData) const override
 Calculate the function. More...
 
void setUpForFit () override
 Ensure the object is ready to be fitted. More...
 
void setMatrixWorkspace (std::shared_ptr< const API::MatrixWorkspace > workspace, size_t wsIndex, double startX, double endX) override
 Cache a copy of the workspace pointer and pull out the parameters. More...
 
void cacheResolutionComponents (const Algorithms::DetectorParams &detpar, const ResolutionParams &respar)
 Pre-calculate the resolution components values. More...
 
void disableLogging ()
 Turn off logger. More...
 
void voigtApprox (std::vector< double > &voigt, const std::vector< double > &xValues, const double lorentzPos, const double lorentzAmp, const double lorentzWidth, const double gaussWidth) const
 Compute Voigt function. More...
 
void voigtApprox (std::vector< double > &voigt, const std::vector< double > &xValues, const double lorentzPos, const double lorentzAmp) const
 Compute Voigt function with cached values. More...
 
- Public Member Functions inherited from Mantid::API::ParamFunction
IFunction_sptr getContainingFunction (const ParameterReference &ref) const
 Get the containing function. More...
 
IFunction_sptr getContainingFunction (IFunction_sptr fun)
 Get the containing function. More...
 
double getError (const std::string &name) const override
 Get the fitting error for a parameter by name. More...
 
double getError (size_t i) const override
 Get the fitting error for a parameter. More...
 
double getParameter (const std::string &name) const override
 Get parameter by name. More...
 
double getParameter (size_t i) const override
 Get i-th parameter. More...
 
size_t getParameterIndex (const ParameterReference &ref) const override
 Return parameter index from a parameter reference. More...
 
bool hasParameter (const std::string &name) const override
 Check if function has a parameter with this name. More...
 
bool isExplicitlySet (size_t i) const override
 Checks if a parameter has been set explicitly. More...
 
size_t nParams () const override
 Total number of parameters. More...
 
std::string parameterDescription (size_t i) const override
 Returns the description of parameter i. More...
 
size_t parameterIndex (const std::string &name) const override
 Returns the index of parameter name. More...
 
std::string parameterName (size_t i) const override
 Returns the name of parameter i. More...
 
 ParamFunction ()
 Default constructor. More...
 
void setError (const std::string &name, double err) override
 Set the fitting error for a parameter by name. More...
 
void setError (size_t i, double err) override
 Set the fitting error for a parameter. More...
 
void setParameter (const std::string &name, const double &value, bool explicitlySet=true) override
 Set parameter by name. More...
 
void setParameter (size_t, const double &value, bool explicitlySet=true) override
 Set i-th parameter. More...
 
void setParameterDescription (const std::string &name, const std::string &description) override
 Set description of parameter by name. More...
 
void setParameterDescription (size_t, const std::string &description) override
 Set i-th parameter description. More...
 
- Public Member Functions inherited from Mantid::API::IFunction
std::string asString () const
 Writes itself into a string. More...
 
bool cancellationRequestReceived () const
 Returns true if a progress reporter is set & evalaution has been requested to stop. More...
 
virtual const std::vector< std::string > categories () const
 Function to return all of the categories that contain this algorithm. More...
 
virtual const std::string category () const
 The categories the Fit function belong to. More...
 
virtual const std::string categorySeparator () const
 Function to return the sperator token for the category string. More...
 
virtual std::shared_ptr< IFunctionclone () const
 Virtual copy constructor. More...
 
virtual int64_t estimateNoProgressCalls () const
 Returns an estimate of the number of progress reports a single evaluation of the function will have. More...
 
virtual void function (const FunctionDomain &domain, FunctionValues &values) const =0
 Evaluates the function for all arguments in the domain. More...
 
virtual void functionDeriv (const FunctionDomain &domain, Jacobian &jacobian)
 Derivatives of function with respect to active parameters. More...
 
 IFunction ()
 Constructor. More...
 
 IFunction (const IFunction &)=delete
 No copying. More...
 
virtual void initialize ()
 Iinialize the function. More...
 
virtual void iterationFinished ()
 Called at the end of an iteration. More...
 
virtual void iterationStarting ()
 Called at the start of each iteration. More...
 
virtual std::string name () const =0
 Returns the function's name. More...
 
IFunctionoperator= (const IFunction &)=delete
 No copying. More...
 
virtual void registerFunctionUsage (bool internal)
 Registers the usage of the algorithm with the UsageService. More...
 
void reportProgress (const std::string &msg="") const
 Reports progress with an optional message. More...
 
virtual void setMatrixWorkspace (std::shared_ptr< const API::MatrixWorkspace > workspace, size_t wi, double startX, double endX)
 Set matrix workspace. More...
 
void setProgressReporter (std::shared_ptr< Kernel::ProgressBase > reporter)
 Attach a progress reporter. More...
 
virtual void setWorkspace (std::shared_ptr< const Workspace > ws)
 Set the workspace. More...
 
virtual ~IFunction ()
 Virtual destructor. More...
 
bool isFixed (size_t i) const
 Check if a parameter i is fixed. More...
 
bool isFixedByDefault (size_t i) const
 Check if a parameter i is fixed by default (not by user). More...
 
void fix (size_t i, bool isDefault=false)
 Removes a parameter i from the list of active. More...
 
void unfix (size_t i)
 Restores a declared parameter i to the active status. More...
 
void fixParameter (const std::string &name, bool isDefault=false)
 Fix a parameter. More...
 
void unfixParameter (const std::string &name)
 Free a parameter. More...
 
void fixAll (bool isDefault=false)
 Fix all parameters. More...
 
void unfixAll ()
 Free all parameters. More...
 
void unfixAllDefault ()
 Free all parameters fixed by default. More...
 
void fixAllActive (bool isDefault=false)
 Fix all active parameters. More...
 
std::vector< std::string > getParameterNames () const
 Return a vector with all parameter names. More...
 
virtual double activeParameter (size_t i) const
 Value of i-th active parameter. More...
 
virtual void setActiveParameter (size_t i, double value)
 Set new value of i-th active parameter. More...
 
virtual std::string nameOfActive (size_t i) const
 Returns the name of active parameter i. More...
 
virtual std::string descriptionOfActive (size_t i) const
 Returns the name of active parameter i. More...
 
bool isActive (size_t i) const
 Check if an active parameter i is actually active. More...
 
virtual void tie (const std::string &parName, const std::string &expr, bool isDefault=false)
 Tie a parameter to other parameters (or a constant) More...
 
virtual void addTies (const std::string &ties, bool isDefault=false)
 Add several ties. More...
 
virtual void applyTies ()
 Apply the ties. More...
 
virtual void removeTie (const std::string &parName)
 Removes the tie off a parameter. More...
 
virtual void clearTies ()
 Remove all ties. More...
 
virtual bool removeTie (size_t i)
 Removes i-th parameter's tie. More...
 
virtual ParameterTiegetTie (size_t i) const
 Get the tie of i-th parameter. More...
 
virtual bool ignoreTie (const ParameterTie &) const
 Ignore a tie. More...
 
void sortTies ()
 Put all ties in order in which they will be applied correctly. More...
 
std::string writeTies () const
 Write a parameter tie to a string. More...
 
virtual void addConstraints (const std::string &str, bool isDefault=false)
 Add a list of conatraints from a string. More...
 
virtual void addConstraint (std::unique_ptr< IConstraint > ic)
 Add a constraint to function. More...
 
virtual IConstraintgetConstraint (size_t i) const
 Get constraint of i-th parameter. More...
 
virtual void removeConstraint (const std::string &parName)
 Remove a constraint. More...
 
virtual void setConstraintPenaltyFactor (const std::string &parName, const double &c)
 Set a constraint penalty. More...
 
std::string writeConstraints () const
 Write a parameter constraint to a string. More...
 
virtual void clearConstraints ()
 Remove all constraints. More...
 
virtual size_t nAttributes () const
 Returns the number of attributes associated with the function. More...
 
virtual std::vector< std::string > getAttributeNames () const
 Returns a list of attribute names. More...
 
virtual std::string attributeName (size_t index) const
 Get name of ith attribute. More...
 
virtual Attribute getAttribute (const std::string &name) const
 Return a value of attribute attName. More...
 
virtual bool hasAttribute (const std::string &name) const
 Check if attribute attName exists. More...
 
template<typename T >
void setAttributeValue (const std::string &attName, const T &value)
 Set an attribute value. More...
 
void setAttributeValue (const std::string &attName, const char *value)
 Overload for const char* values. More...
 
void setAttributeValue (const std::string &attName, const std::string &value)
 Set string attribute by value. More...
 
virtual std::shared_ptr< IFunctiongetFunction (size_t i) const
 Returns the pointer to i-th child function. More...
 
virtual std::size_t nFunctions () const
 Number of child functions. More...
 
virtual size_t getValuesSize (const FunctionDomain &domain) const
 Get number of values for a given domain. More...
 
virtual size_t getNumberDomains () const
 Get number of domains required by this function. More...
 
virtual std::vector< std::shared_ptr< IFunction > > createEquivalentFunctions () const
 Split this function (if needed) into a list of independent functions. More...
 
void calNumericalDeriv (const FunctionDomain &domain, Jacobian &jacobian)
 Calculate numerical derivatives. More...
 
double calculateStepSize (const double parameterValue) const
 Calculate step size for the given parameter value. More...
 
void setCovarianceMatrix (const std::shared_ptr< Kernel::Matrix< double > > &covar)
 Set the covariance matrix. More...
 
std::shared_ptr< const Kernel::Matrix< double > > getCovarianceMatrix () const
 Get the covariance matrix. More...
 
void setReducedChiSquared (double chi2)
 Set the reduced chi^2. More...
 
double getReducedChiSquared () const
 Get the reduced chi^2. More...
 
void setParallel (bool on)
 Set the parallel hint. More...
 
bool isParallel () const
 Get the parallel hint. More...
 
void setHandler (std::unique_ptr< FunctionHandler > handler)
 Set a function handler. More...
 
FunctionHandlergetHandler () const
 Return the handler. More...
 
virtual void setStepSizeMethod (const StepSizeMethod method)
 Sets the StepSizeMethod to use when calculation the step size. More...
 
- Public Member Functions inherited from Mantid::API::IFunction1D
virtual void derivative (const FunctionDomain &domain, FunctionValues &values, const size_t order=1) const
 
virtual void derivative1D (double *out, const double *xValues, const size_t nData, const size_t order) const
 Function to calculate the derivatives of the data set. More...
 
void function (const FunctionDomain &domain, FunctionValues &values) const override
 Evaluates the function for all arguments in the domain. More...
 
virtual void function1D (double *out, const double *xValues, const size_t nData) const =0
 Function you want to fit to. More...
 
void functionDeriv (const FunctionDomain &domain, Jacobian &jacobian) override
 Derivatives of function with respect to active parameters. More...
 
virtual void functionDeriv1D (Jacobian *jacobian, const double *xValues, const size_t nData)
 Derivatives of function with respect to active parameters. More...
 

Static Public Member Functions

static ResolutionParams getResolutionParameters (const API::MatrixWorkspace_const_sptr &ws, const size_t index)
 Creates a POD struct containing the required resolution parameters for this spectrum. More...
 

Private Member Functions

void declareAttributes () override
 Declare parameters that will never participate in the fit. More...
 
void setAttribute (const std::string &name, const Attribute &value) override
 Set an attribute value (and possibly cache its value) More...
 

Private Attributes

Kernel::Logger m_log
 Logger. More...
 
double m_lorentzFWHM
 Lorentz FWHM. More...
 
double m_mass
 Store the mass values. More...
 
double m_resolutionSigma
 Total resolution width. More...
 
std::shared_ptr< API::IPeakFunctionm_voigt
 Voigt function. More...
 
size_t m_wsIndex
 Current workspace index, required to access instrument parameters. More...
 

Additional Inherited Members

- Public Types inherited from Mantid::API::IFunction
enum  ParameterStatus { Active , Fixed , FixedByDefault , Tied }
 Describe parameter status in relation to fitting: Active: Fit varies such parameter directly. More...
 
enum class  StepSizeMethod { DEFAULT , SQRT_EPSILON }
 Describes the method in which the step size will be calculated: DEFAULT: Uses the traditional Mantid method of calculating the step size. More...
 
- Protected Types inherited from Mantid::API::IFunction1D
template<typename FunctionType >
using Function1DMethod = void(FunctionType::*)(double *, const double *, const size_t) const
 
- Protected Member Functions inherited from Mantid::API::ParamFunction
void clearAllParameters ()
 Nonvirtual member which removes all declared parameters. More...
 
void declareParameter (const std::string &name, double initValue=0, const std::string &description="") override
 Declare a new parameter. More...
 
virtual double * getParameterAddress (size_t i)
 Get the address of the parameter. For use in UserFunction with mu::Parser. More...
 
ParameterStatus getParameterStatus (size_t i) const override
 Get status of parameter. More...
 
void setParameterStatus (size_t i, ParameterStatus status) override
 Change status of parameter. More...
 
- Protected Member Functions inherited from Mantid::API::IFunction
virtual void init ()
 Function initialization. Declare function parameters in this method. More...
 
double convertValue (double value, Kernel::Unit_sptr &outUnit, const std::shared_ptr< const MatrixWorkspace > &ws, size_t wsIndex) const
 Convert a value from one unit (inUnit) to unit defined in workspace (ws) More...
 
void convertValue (std::vector< double > &values, Kernel::Unit_sptr &outUnit, const std::shared_ptr< const MatrixWorkspace > &ws, size_t wsIndex) const
 Convert values from unit defined in workspace (ws) to outUnit. More...
 
virtual void declareParameters ()
 Override to declare function parameters. More...
 
void declareAttribute (const std::string &name, const API::IFunction::Attribute &defaultValue)
 Declare a single attribute. More...
 
void declareAttribute (const std::string &name, const API::IFunction::Attribute &defaultValue, const Kernel::IValidator &validator)
 Declare a single attribute with validator. More...
 
void checkAttributeName (const std::string &name)
 Check Attribute to declare does not already exist. More...
 
void storeAttributeValue (const std::string &name, const API::IFunction::Attribute &value)
 Store an attribute's value. More...
 
void storeReadOnlyAttribute (const std::string &name, const API::IFunction::Attribute &value) const
 A read-only ("mutable") attribute can be stored in a const method. More...
 
virtual void addTie (std::unique_ptr< ParameterTie > tie)
 Add a new tie. Derived classes must provide storage for ties. More...
 
bool hasOrderedTies () const
 
void applyOrderedTies ()
 
virtual std::string writeToString (const std::string &parentLocalAttributesStr="") const
 Writes itself into a string. More...
 
- Protected Member Functions inherited from Mantid::API::IFunction1D
template<typename EvaluationMethod >
void calcNumericalDerivative1D (Jacobian *jacobian, EvaluationMethod func1D, const double *xValues, const size_t nData)
 Calculate a numerical derivative for the 1D data. More...
 
virtual void histogram1D (double *out, double left, const double *right, const size_t nBins) const
 Calculate histogram data for the given bin boundaries. More...
 
virtual void histogramDerivative1D (Jacobian *jacobian, double left, const double *right, const size_t nBins) const
 Derivatives of the histogram1D with respect to active parameters. More...
 
- Protected Attributes inherited from Mantid::API::IFunction
bool m_isParallel
 Flag to hint that the function is being used in parallel computations. More...
 
std::unique_ptr< FunctionHandlerm_handler
 Pointer to a function handler. More...
 
std::shared_ptr< Kernel::ProgressBasem_progReporter
 Pointer to the progress handler. More...
 
- Static Protected Attributes inherited from Mantid::API::IFunction1D
static Kernel::Logger g_log
 Logger instance. More...
 

Detailed Description

Calculate the resolution from a workspace of Vesuvio data using the mass & instrument definition.

Definition at line 41 of file VesuvioResolution.h.

Constructor & Destructor Documentation

◆ VesuvioResolution()

Mantid::CurveFitting::Functions::VesuvioResolution::VesuvioResolution ( )

Default constructor required for factory.

Definition at line 58 of file VesuvioResolution.cpp.

Member Function Documentation

◆ cacheResolutionComponents()

void Mantid::CurveFitting::Functions::VesuvioResolution::cacheResolutionComponents ( const Algorithms::DetectorParams detpar,
const ResolutionParams respar 
)

◆ declareAttributes()

void Mantid::CurveFitting::Functions::VesuvioResolution::declareAttributes ( )
overrideprivatevirtual

Declare parameters that will never participate in the fit.

Reimplemented from Mantid::API::IFunction.

Definition at line 169 of file VesuvioResolution.cpp.

References Mantid::API::IFunction::declareAttribute(), and m_mass.

◆ disableLogging()

void Mantid::CurveFitting::Functions::VesuvioResolution::disableLogging ( )
inline

Turn off logger.

Definition at line 68 of file VesuvioResolution.h.

◆ function1D()

void Mantid::CurveFitting::Functions::VesuvioResolution::function1D ( double *  out,
const double *  xValues,
const size_t  nData 
) const
overridevirtual

Calculate the function.

Implements Mantid::API::IFunction1D.

Definition at line 162 of file VesuvioResolution.cpp.

References m_lorentzFWHM, m_resolutionSigma, and voigtApprox().

◆ getResolutionParameters()

ResolutionParams Mantid::CurveFitting::Functions::VesuvioResolution::getResolutionParameters ( const API::MatrixWorkspace_const_sptr ws,
const size_t  index 
)
static

◆ lorentzFWHM()

double Mantid::CurveFitting::Functions::VesuvioResolution::lorentzFWHM ( ) const
inline

Access lorentz FWHM.

Definition at line 57 of file VesuvioResolution.h.

◆ name()

std::string Mantid::CurveFitting::Functions::VesuvioResolution::name ( ) const
overridevirtual

A string identifier for this function

Returns
A string containing the name of the function

Implements Mantid::API::IFunction.

Definition at line 65 of file VesuvioResolution.cpp.

Referenced by setAttribute().

◆ resolutionFWHM()

double Mantid::CurveFitting::Functions::VesuvioResolution::resolutionFWHM ( ) const
inline

Access total resolution width.

Definition at line 55 of file VesuvioResolution.h.

◆ setAttribute()

void Mantid::CurveFitting::Functions::VesuvioResolution::setAttribute ( const std::string &  name,
const Attribute value 
)
overrideprivatevirtual

Set an attribute value (and possibly cache its value)

Parameters
nameThe name of the attribute
valueThe attribute's value

Reimplemented from Mantid::API::IFunction.

Definition at line 175 of file VesuvioResolution.cpp.

References m_mass, name(), Mantid::API::IFunction::setAttribute(), and value.

◆ setMatrixWorkspace()

void Mantid::CurveFitting::Functions::VesuvioResolution::setMatrixWorkspace ( std::shared_ptr< const API::MatrixWorkspace workspace,
size_t  wsIndex,
double  startX,
double  endX 
)
overridevirtual

Cache a copy of the workspace pointer and pull out the parameters.

Also caches parameters from the instrument.

Parameters
workspaceThe workspace set as input
wsIndexA workspace index
startXStarting x-vaue (unused).
endXEnding x-vaue (unused).

Reimplemented from Mantid::API::IFunction.

Definition at line 84 of file VesuvioResolution.cpp.

References cacheResolutionComponents(), Mantid::CurveFitting::Algorithms::ConvertToYSpace::getDetectorParameters(), getResolutionParameters(), m_wsIndex, UNUSED_ARG, and workspace.

◆ setUpForFit()

void Mantid::CurveFitting::Functions::VesuvioResolution::setUpForFit ( )
overridevirtual

Ensure the object is ready to be fitted.

Reimplemented from Mantid::API::IFunction.

Definition at line 70 of file VesuvioResolution.cpp.

References Mantid::Kernel::SingletonHolder< T >::Instance(), and m_voigt.

◆ voigtApprox() [1/2]

void Mantid::CurveFitting::Functions::VesuvioResolution::voigtApprox ( std::vector< double > &  voigt,
const std::vector< double > &  xValues,
const double  lorentzPos,
const double  lorentzAmp 
) const

Compute Voigt function with cached values.

Convenience wrapper for voigtApprox.

This version uses the cached values of the widths

Parameters
voigt[Out] Output values (vector is expected to be of the correct size
xValuesInput coordinates
lorentzPosLorentzPos parameter
lorentzAmpLorentzAmp parameter

Definition at line 190 of file VesuvioResolution.cpp.

References m_lorentzFWHM, m_resolutionSigma, and voigtApprox().

◆ voigtApprox() [2/2]

void Mantid::CurveFitting::Functions::VesuvioResolution::voigtApprox ( std::vector< double > &  voigt,
const std::vector< double > &  xValues,
const double  lorentzPos,
const double  lorentzAmp,
const double  lorentzWidth,
const double  gaussWidth 
) const

Compute Voigt function.

Transforms the input y coordinates using the Voigt function approximation.

The area is normalized to lorentzAmp

Parameters
voigt[Out] Output values (vector is expected to be of the correct size
xValuesInput coordinates
lorentzPosLorentzPos parameter
lorentzAmpLorentzAmp parameter
lorentzWidthLorentzFWHM parameter
gaussWidthGaussianFWHM parameter

Definition at line 206 of file VesuvioResolution.cpp.

References m_voigt.

Referenced by function1D(), and voigtApprox().

Member Data Documentation

◆ m_log

Kernel::Logger Mantid::CurveFitting::Functions::VesuvioResolution::m_log
mutableprivate

Logger.

Definition at line 85 of file VesuvioResolution.h.

Referenced by cacheResolutionComponents().

◆ m_lorentzFWHM

double Mantid::CurveFitting::Functions::VesuvioResolution::m_lorentzFWHM
private

Lorentz FWHM.

Definition at line 95 of file VesuvioResolution.h.

Referenced by cacheResolutionComponents(), function1D(), and voigtApprox().

◆ m_mass

double Mantid::CurveFitting::Functions::VesuvioResolution::m_mass
private

Store the mass values.

Definition at line 89 of file VesuvioResolution.h.

Referenced by cacheResolutionComponents(), declareAttributes(), and setAttribute().

◆ m_resolutionSigma

double Mantid::CurveFitting::Functions::VesuvioResolution::m_resolutionSigma
private

Total resolution width.

Definition at line 93 of file VesuvioResolution.h.

Referenced by cacheResolutionComponents(), function1D(), and voigtApprox().

◆ m_voigt

std::shared_ptr<API::IPeakFunction> Mantid::CurveFitting::Functions::VesuvioResolution::m_voigt
private

Voigt function.

Definition at line 91 of file VesuvioResolution.h.

Referenced by setUpForFit(), and voigtApprox().

◆ m_wsIndex

size_t Mantid::CurveFitting::Functions::VesuvioResolution::m_wsIndex
private

Current workspace index, required to access instrument parameters.

Definition at line 87 of file VesuvioResolution.h.

Referenced by setMatrixWorkspace().


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