Mantid
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Provide BackToBackExponential peak shape function interface to IPeakFunction. More...
#include <BackToBackExponential.h>
Public Member Functions | |
BackToBackExponential () | |
Default constructor. More... | |
const std::string | category () const override |
The categories the Fit function belong to. More... | |
double | centre () const override |
overwrite IPeakFunction base class methods More... | |
void | function1D (double *out, const double *xValues, const size_t nData) const override |
General implementation of the method for all peaks. More... | |
void | functionDeriv1D (API::Jacobian *jacobian, const double *xValues, const size_t nData) override |
Evaluate function derivatives numerically. More... | |
double | fwhm () const override |
Get approximate peak width. More... | |
std::string | getWidthParameterName () const override |
Get the name of the parameter that is changed when the fwhm is changed. More... | |
double | height () const override |
Get approximate height (maximum value) of the peak (not at X0) More... | |
double | intensity () const override |
Returns the integral intensity of the peak. More... | |
double | intensityError () const override |
Error in the integrated intensity of the peak due to uncertainties in the values of the fit parameters. More... | |
std::string | name () const override |
overwrite IFunction base class methods More... | |
void | setCentre (const double c) override |
Sets the parameters such that centre == c. More... | |
void | setFwhm (const double w) override |
Set new peak width approximately. More... | |
void | setHeight (const double h) override |
Set new height of the peak. More... | |
void | setIntensity (const double newIntensity) override |
Sets the integral intensity of the peak. More... | |
Public Member Functions inherited from Mantid::API::IPeakFunction | |
virtual void | fixIntensity (bool isDefault=false) |
Fix a parameter or set up a tie such that value returned by intensity() is constant during fitting. More... | |
void | function (const FunctionDomain &domain, FunctionValues &values) const override |
Evaluates the function for all arguments in the domain. More... | |
void | function1D (double *out, const double *xValues, const size_t nData) const override |
General implementation of the method for all peaks. More... | |
void | functionDeriv1D (Jacobian *out, const double *xValues, const size_t nData) override |
General implementation of the method for all peaks. More... | |
virtual void | functionDerivLocal (Jacobian *jacobian, const double *xValues, const size_t nData) |
Derivative evaluation method. Default is to calculate numerically. More... | |
virtual void | functionLocal (double *out, const double *xValues, const size_t nData) const =0 |
Function evaluation method to be implemented in the inherited classes. More... | |
virtual double | fwhm () const =0 |
Returns the peak FWHM. More... | |
std::string | getCentreParameterName () const |
Get name of parameter that is associated to centre. More... | |
virtual std::pair< double, double > | getDomainInterval (double level=DEFAULT_SEARCH_LEVEL) const |
Get the interval on which the peak has all its values above a certain level. More... | |
virtual std::string | getWidthParameterName () const |
Get the name of the parameter that is changed when the fwhm is changed. More... | |
virtual double | intensity () const |
Returns the integral intensity of the peak. More... | |
virtual double | intensityError () const |
Error in the integrated intensity of the peak due to uncertainties in the values of the fit parameters. More... | |
IPeakFunction () | |
Constructor. More... | |
virtual void | setFwhm (const double w)=0 |
Sets the parameters such that FWHM = w. More... | |
virtual void | setIntensity (const double newIntensity) |
Sets the integral intensity of the peak. More... | |
void | setParameter (const std::string &name, const double &value, bool explicitlySet=true) override |
Override parent so that we may bust the cache when a parameter is set. More... | |
void | setParameter (size_t, const double &value, bool explicitlySet=true) override |
Override parent so that we may bust the cache when a parameter is set. More... | |
virtual void | unfixIntensity () |
Free the intensity parameter. More... | |
Public Member Functions inherited from Mantid::API::IFunctionWithLocation | |
virtual double | centre () const =0 |
Returns the centre of the function, which may be something as simple as the centre of the fitting range in the case of a background function or peak shape function this return value reflects the centre of the peak. More... | |
virtual void | fixCentre (bool isDefault=false) |
Fix a parameter or set up a tie such that value returned by centre() is constant during fitting. More... | |
virtual double | height () const =0 |
Returns the height of the function. More... | |
virtual void | setCentre (const double c)=0 |
Sets the parameters such that centre == c. More... | |
virtual void | setHeight (const double h)=0 |
Sets the parameters such that height == h. More... | |
virtual void | unfixCentre () |
Free the centre parameter. More... | |
~IFunctionWithLocation () override=default | |
Virtual destructor (avoids warnings about non-trivial move assignment in virtually inheriting classes) 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< 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 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 ParameterTie * | getTie (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 IConstraint * | getConstraint (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 void | setAttribute (const std::string &name, const Attribute &) |
Set a value to 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< 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 void | setUpForFit () |
Set up the function for a fit. 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::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... | |
Protected Member Functions | |
double | expWidth () const |
Calculate contribution to the width by the exponentials. More... | |
void | functionDerivLocal (API::Jacobian *, const double *, const size_t) override |
Derivative evaluation method to be implemented in the inherited classes. More... | |
void | functionLocal (double *, const double *, const size_t) const override |
Function evaluation method to be implemented in the inherited classes. More... | |
void | init () override |
overwrite IFunction base class method, which declare function parameters More... | |
Protected Member Functions inherited from Mantid::API::IPeakFunction | |
virtual IntegrationResultCache | integrate () 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 | |
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... | |
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... | |
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 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... | |
Static Protected Attributes inherited from Mantid::API::IFunction1D | |
static Kernel::Logger | g_log |
Logger instance. More... | |
Provide BackToBackExponential peak shape function interface to IPeakFunction.
That is the function:
I*(A*B/(A+B)/2)*(exp(A/2*(A*S^2+2*(x-X0)))*erfc((A*S^2+(x-X0))/sqrt(2*S^2))+exp(B/2*(B*S^2-2*(x-X0)))*erfc((B*S^2-(x-X0))/sqrt(2*S^2))).
Function parameters:
Definition at line 38 of file BackToBackExponential.h.
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inline |
Default constructor.
Definition at line 41 of file BackToBackExponential.h.
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inlineoverridevirtual |
The categories the Fit function belong to.
Categories must be listed as a semi colon separated list. For example: "General, Muon\\Custom" which adds a function to the category "General" and the sub-category "Muon\\Custom"
Reimplemented from Mantid::API::IFunction.
Definition at line 57 of file BackToBackExponential.h.
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inlineoverridevirtual |
overwrite IPeakFunction base class methods
Implements Mantid::API::IFunctionWithLocation.
Definition at line 44 of file BackToBackExponential.h.
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protected |
Calculate contribution to the width by the exponentials.
Definition at line 157 of file BackToBackExponential.cpp.
References Mantid::API::ParamFunction::getParameter().
Referenced by function1D(), fwhm(), and setFwhm().
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overridevirtual |
General implementation of the method for all peaks.
Limits the peak evaluation to a certain number of FWHMs around the peak centre. The outside points are set to 0. Calls functionLocal() to compute the actual values
out | :: Output function values |
xValues | :: X values for data points |
nData | :: Number of data points |
Reimplemented from Mantid::API::IPeakFunction.
Definition at line 106 of file BackToBackExponential.cpp.
References expWidth(), fabs, and Mantid::API::ParamFunction::getParameter().
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overridevirtual |
Evaluate function derivatives numerically.
Reimplemented from Mantid::API::IPeakFunction.
Definition at line 149 of file BackToBackExponential.cpp.
References Mantid::API::IFunction::calNumericalDeriv().
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inlineoverrideprotectedvirtual |
Derivative evaluation method to be implemented in the inherited classes.
Reimplemented from Mantid::API::IPeakFunction.
Definition at line 67 of file BackToBackExponential.h.
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inlineoverrideprotectedvirtual |
Function evaluation method to be implemented in the inherited classes.
Implements Mantid::API::IPeakFunction.
Definition at line 65 of file BackToBackExponential.h.
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overridevirtual |
Get approximate peak width.
Implements Mantid::API::IPeakFunction.
Definition at line 75 of file BackToBackExponential.cpp.
References expWidth(), and Mantid::API::ParamFunction::getParameter().
Referenced by height().
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inlineoverridevirtual |
Get the name of the parameter that is changed when the fwhm is changed.
By default this returns an empty string (unless overridden in the individual functions) as some functions change two params when the fwhm is set and others don't have a width (delta func).This is intended for the BackToBackExponential-based peaks where the width parameter (S) can be set in the intsurment parameter file and this needs to be checked when a peak is added.
Reimplemented from Mantid::API::IPeakFunction.
Definition at line 53 of file BackToBackExponential.h.
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overridevirtual |
Get approximate height (maximum value) of the peak (not at X0)
Implements Mantid::API::IFunctionWithLocation.
Definition at line 42 of file BackToBackExponential.cpp.
References fwhm(), and Mantid::API::ParamFunction::getParameter().
Referenced by setFwhm(), and setHeight().
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overrideprotectedvirtual |
overwrite IFunction base class method, which declare function parameters
Reimplemented from Mantid::API::IFunction.
Definition at line 28 of file BackToBackExponential.cpp.
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inlineoverridevirtual |
Returns the integral intensity of the peak.
Returns the integrated intensity of the peak function, using the peak radius to determine integration borders.
Reimplemented from Mantid::API::IPeakFunction.
Definition at line 50 of file BackToBackExponential.h.
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inlineoverridevirtual |
Error in the integrated intensity of the peak due to uncertainties in the values of the fit parameters.
if the peak function contains no fit-parameter uncertainties, then the integration error is set to NaN. Also, this function assumes no correlation between the fit parameters, so that their corresponding errors are summed up in quadrature.
Reimplemented from Mantid::API::IPeakFunction.
Definition at line 51 of file BackToBackExponential.h.
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inlineoverridevirtual |
overwrite IFunction base class methods
Implements Mantid::API::IFunction.
Definition at line 56 of file BackToBackExponential.h.
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inlineoverridevirtual |
Sets the parameters such that centre == c.
Implements Mantid::API::IFunctionWithLocation.
Definition at line 45 of file BackToBackExponential.h.
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overridevirtual |
Set new peak width approximately.
w | :: New value for the width. |
Implements Mantid::API::IPeakFunction.
Definition at line 89 of file BackToBackExponential.cpp.
References expWidth(), height(), setHeight(), and Mantid::API::IPeakFunction::setParameter().
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overridevirtual |
Set new height of the peak.
This method does this approximately.
h | :: New value for the height. |
Implements Mantid::API::IFunctionWithLocation.
Definition at line 55 of file BackToBackExponential.cpp.
References Mantid::API::ParamFunction::getParameter(), height(), and Mantid::API::IPeakFunction::setParameter().
Referenced by setFwhm().
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inlineoverridevirtual |
Sets the integral intensity of the peak.
Sets the integral intensity of the peak by adjusting the height.
Reimplemented from Mantid::API::IPeakFunction.
Definition at line 52 of file BackToBackExponential.h.