Mantid
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PeakParameterFunction : More...
#include <PeakParameterFunction.h>
Public Member Functions | |
void | function1D (double *out, const double *xValues, const size_t nData) const override |
Calculates centre, height, fwhm and intensity of the wrapped function. More... | |
void | functionDeriv (const API::FunctionDomain &domain, API::Jacobian &jacobian) override |
Uses numerical derivatives to calculate Jacobian of the function. More... | |
std::string | name () const override |
Returns the function's name. More... | |
PeakParameterFunction () | |
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... | |
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< IFunction > | clone () 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... | |
IFunction & | operator= (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 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 | addTies (const std::string &ties, bool isDefault=false) |
Add several ties. 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 | 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 std::string | attributeName (size_t index) const |
Get name of ith attribute. 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< IFunction > | getFunction (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... | |
FunctionHandler * | getHandler () 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::FunctionParameterDecorator | |
double | activeParameter (size_t i) const override |
Value of i-th active parameter of the decorated function. More... | |
void | addConstraint (std::unique_ptr< IConstraint > ic) override |
Add a constraint to decorated function. More... | |
void | applyTies () override |
Apply the ties in decorated function. More... | |
void | clearTies () override |
Remove all ties of decorated function. More... | |
IFunction_sptr | clone () const override |
Virtual copy constructor. More... | |
FunctionParameterDecorator () | |
IFunction::Attribute | getAttribute (const std::string &attName) const override |
Return a value of attribute attName of decorated function-. More... | |
std::vector< std::string > | getAttributeNames () const override |
Returns a list of attribute names of decorated function. More... | |
IConstraint * | getConstraint (size_t i) const override |
Get constraint of i-th parameter of decorated function. More... | |
IFunction_sptr | getDecoratedFunction () const |
double | getError (const std::string &name) const override |
Get the fitting error for a parameter of decorated function by name. More... | |
double | getError (size_t i) const override |
Get the fitting error for a parameter of decorated function. More... | |
double | getParameter (const std::string &name) const override |
Get parameter of decorated function by name. More... | |
double | getParameter (size_t i) const override |
Get i-th parameter of decorated function. More... | |
size_t | getParameterIndex (const ParameterReference &ref) const override |
Return parameter index of decorated function from a parameter reference. More... | |
ParameterTie * | getTie (size_t i) const override |
Get the tie of i-th parameter of decorated function. More... | |
bool | hasAttribute (const std::string &attName) const override |
Check if attribute attName exists in decorated function. More... | |
bool | hasParameter (const std::string &name) const override |
Check if the decorated function has a parameter with this name. More... | |
bool | isExplicitlySet (size_t i) const override |
Checks if a parameter of decorated function has been set explicitly. More... | |
size_t | nAttributes () const override |
Returns the number of attributes associated with the decorated function. More... | |
size_t | nParams () const override |
Total number of parameters of decorated function. More... | |
std::string | parameterDescription (size_t i) const override |
Returns the description of parameter i of decorated function. More... | |
size_t | parameterIndex (const std::string &name) const override |
Returns the index of parameter of decorated function name. More... | |
std::string | parameterName (size_t i) const override |
Returns the name of parameter i of decorated function. More... | |
void | removeConstraint (const std::string &parName) override |
Remove a constraint of decorated function. More... | |
void | removeTie (const std::string &parName) override |
Removes the tie off a parameter. More... | |
bool | removeTie (size_t i) override |
Removes i-th parameter's of decorated function tie. More... | |
void | setActiveParameter (size_t i, double value) override |
Set new value of i-th active parameter of the decorated function. More... | |
void | setAttribute (const std::string &attName, const IFunction::Attribute &attValue) override |
Set a value to attribute attName of decorated function. More... | |
void | setDecoratedFunction (const std::string &wrappedFunctionName) |
void | setError (const std::string &name, double err) override |
Set the fitting error for a parameter of decorated function by name. More... | |
void | setError (size_t i, double err) override |
Set the fitting error for a parameter of decorated function. More... | |
void | setMatrixWorkspace (std::shared_ptr< const MatrixWorkspace > workspace, size_t wi, double startX, double endX) override |
Set matrix workspace. More... | |
void | setParameter (const std::string &name, const double &value, bool explicitlySet=true) override |
Set parameter of decorated function by name. More... | |
void | setParameter (size_t i, const double &value, bool explicitlySet=true) override |
Set i-th parameter of decorated function. More... | |
void | setParameterDescription (const std::string &name, const std::string &description) override |
Set description of parameter of decorated function by name. More... | |
void | setParameterDescription (size_t i, const std::string &description) override |
Set i-th parameter description of decorated function. More... | |
void | setUpForFit () override |
Set parameters of decorated function to satisfy constraints. More... | |
void | setWorkspace (std::shared_ptr< const Workspace > ws) override |
Set the workspace. More... | |
void | tie (const std::string &parName, const std::string &expr, bool isDefault=false) override |
Tie a parameter of decorated function to other parameters (or a constant). More... | |
Protected Member Functions | |
void | beforeDecoratedFunctionSet (const API::IFunction_sptr &fn) override |
Make sure the decorated function is IPeakFunction and store it. 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 Member Functions inherited from Mantid::API::IFunction | |
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 | declareAttributes () |
Override to declare function attributes. 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... | |
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::FunctionParameterDecorator | |
void | addTie (std::unique_ptr< ParameterTie >) override |
Forwads addTie-call to the decorated function. More... | |
virtual void | beforeDecoratedFunctionSet (const IFunction_sptr &fn) |
Function that is called before the decorated function is set. More... | |
void | declareParameter (const std::string &name, double initValue, const std::string &description) override |
Does nothing, function does not have parameters. More... | |
ParameterStatus | getParameterStatus (size_t i) const override |
Get status of parameter. More... | |
void | init () override |
Does nothing. More... | |
void | setDecoratedFunctionPrivate (const IFunction_sptr &fn) |
void | setParameterStatus (size_t i, ParameterStatus status) override |
Change status of parameter. More... | |
void | throwIfNoFunctionSet () const |
Throws std::runtime_error when m_wrappedFunction is not set. More... | |
Protected Attributes | |
API::IPeakFunction_sptr | m_peakFunction |
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< FunctionHandler > | m_handler |
Pointer to a function handler. More... | |
std::shared_ptr< Kernel::ProgressBase > | m_progReporter |
Pointer to the progress handler. More... | |
Protected Attributes inherited from Mantid::API::FunctionParameterDecorator | |
IFunction_sptr | m_wrappedFunction |
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 |
Static Protected Attributes inherited from Mantid::API::IFunction1D | |
static Kernel::Logger | g_log |
Logger instance. More... | |
This function implements API::FunctionParameterDecorator to wrap an IPeakFunction. The function expects a FunctionDomain1D with size exactly 4, corresponding to the 4 special parameters centre, height, fwhm and intensity.
They are stored in the output values in that order. Calculating the derivative of the function yields the partial derivatives of these 4 parameters with respect to the function's native parameters defined through declareParameter.
Definition at line 31 of file PeakParameterFunction.h.
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inline |
Definition at line 34 of file PeakParameterFunction.h.
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overrideprotectedvirtual |
Make sure the decorated function is IPeakFunction and store it.
Reimplemented from Mantid::API::FunctionParameterDecorator.
Definition at line 54 of file PeakParameterFunction.cpp.
References m_peakFunction.
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overridevirtual |
Calculates centre, height, fwhm and intensity of the wrapped function.
This function expects a domain with size 4, because IPeakFunction has 4 special parameters. These parameters are stored as the output values in the order centre, height, fwhm, intensity.
The xValues are ignored, it does not matter what the domain contains.
out | :: Values of IPeakFunction's special parameters. |
xValues | :: Domain, ignored. |
nData | :: Domain size, must be 4. |
Implements Mantid::API::IFunction1D.
Definition at line 32 of file PeakParameterFunction.cpp.
References UNUSED_ARG.
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overridevirtual |
Uses numerical derivatives to calculate Jacobian of the function.
Reimplemented from Mantid::API::IFunction1D.
Definition at line 49 of file PeakParameterFunction.cpp.
References Mantid::API::IFunction::calNumericalDeriv().
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inlineoverridevirtual |
Returns the function's name.
Implements Mantid::API::IFunction.
Definition at line 36 of file PeakParameterFunction.h.
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protected |
Definition at line 45 of file PeakParameterFunction.h.
Referenced by beforeDecoratedFunctionSet().