An interface to a peak function, which extend the interface of IFunctionWithLocation by adding methods to set and get peak width. More...

#include <IPowderDiffPeakFunction.h>

Inheritance diagram for Mantid::API::IPowderDiffPeakFunction:

Public Member Functions
virtual void	calculateParameters (bool explicitoutput) const =0
	Calculate peak parameters (alpha, beta, sigma2..) More...

virtual double	centre () const
	Overwrite IFunction base class methods. More...

void	function (const FunctionDomain &domain, FunctionValues &values) const override
	Calculate function in a range. More...

virtual void	function (std::vector< double > &out, const std::vector< double > &xValues) const =0

virtual double	fwhm () const
	Get peakl's FWHM. More...

virtual double	getMaximumValue (const std::vector< double > &xValues, size_t &indexmax) const
	Get maximum value on a given set of data points. More...

virtual void	getMillerIndex (int &h, int &k, int &l)
	Get Miller Index from this peak. More...

virtual double	getPeakParameter (const std::string &)=0
	Get peak parameters. More...

virtual bool	hasProfileParameter (std::string paramname)
	Check whether a parameter is a profile parameter. More...

virtual double	height () const
	Get peak's intensity. More...

	IPowderDiffPeakFunction ()
	Constructor and Destructor. More...

virtual bool	isPhysical ()
	The flag to show whether the parameters set to peak function making an valid peak. More...

virtual void	setHeight (const double h)
	Set peak's height. More...

virtual void	setMillerIndex (int h, int k, int l)
	Set Miller Indicies. More...

void	setParameter (const std::string &name, const double &value, bool explicitlySet=true) override
	Override setting a new value to a parameter by name. More...

void	setParameter (size_t i, const double &value, bool explicitlySet=true) override
	Override setting a new value to the i-th parameter. More...

virtual void	setPeakRadius (const int &r)
	Set peak's radius. More...

virtual void	setUnitCellParameterValueChangeFlag (bool changed)
	Set up the flag to show whether (from client) cell parameter value changed. 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 Attributes
size_t	HEIGHTINDEX

size_t	LATTICEINDEX

bool	m_cellParamValueChanged
	An indicator to re-calculate peak d-space position. More...

double	m_centre
	Centre of the peak. More...

double	m_dcentre
	Centre of the peak in d-space. More...

double	m_fwhm
	Peak's FWHM. More...

bool	m_hasNewParameterValue
	Flag if any parameter value changed. More...

bool	m_parameterValid
	Flag to indicate whether peaks' parameters value can generate a valid peak. More...

std::vector< std::string >	m_sortedProfileParameterNames
	Peak profile parameters names in ascending order. More...

Geometry::UnitCell	m_unitCell
	Unit cell. More...

double	m_unitCellSize
	Unit cell size. More...

int	mH
	Miller Indices. More...

bool	mHKLSet

int	mK

int	mL

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
static int	s_peakRadius = 5
	Local function for GSL minimizer. More...

Static Protected Attributes inherited from Mantid::API::IFunction1D
static Kernel::Logger	g_log
	Logger instance. 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	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...

Detailed Description

An interface to a peak function, which extend the interface of IFunctionWithLocation by adding methods to set and get peak width.

Author: Roman Tolchenov, Tessella Support Services plc

Date: 16/10/2009

Definition at line 22 of file IPowderDiffPeakFunction.h.

Constructor & Destructor Documentation

◆ IPowderDiffPeakFunction()

Mantid::API::IPowderDiffPeakFunction::IPowderDiffPeakFunction ( )

Constructor and Destructor.

Constructor.

Sets peak radius to the value of curvefitting.peakRadius property

Definition at line 28 of file IPowderDiffPeakFunction.cpp.

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

Member Function Documentation

◆ calculateParameters()

virtual void Mantid::API::IPowderDiffPeakFunction::calculateParameters ( bool explicitoutput ) const

pure virtual

Calculate peak parameters (alpha, beta, sigma2..)

Implemented in Mantid::CurveFitting::Functions::NeutronBk2BkExpConvPVoigt, and Mantid::CurveFitting::Functions::ThermalNeutronBk2BkExpConvPVoigt.

Referenced by centre(), and fwhm().

◆ centre()

double Mantid::API::IPowderDiffPeakFunction::centre ( ) const

virtual

Overwrite IFunction base class methods.

Get peak centre.

Category of function Get peak's centre

Definition at line 70 of file IPowderDiffPeakFunction.cpp.

References calculateParameters(), m_centre, and m_hasNewParameterValue.

Referenced by Mantid::CurveFitting::Functions::ThermalNeutronBk2BkExpConvPVoigt::function1D(), and Mantid::CurveFitting::Algorithms::FitPowderDiffPeaks::genPeak().

◆ function() [1/2]

void Mantid::API::IFunction1D::function	(	const FunctionDomain &	domain,
		FunctionValues &	values
	)		const

overridevirtual

Calculate function in a range.

Reimplemented from Mantid::API::IFunction1D.

Reimplemented in Mantid::CurveFitting::Functions::NeutronBk2BkExpConvPVoigt, and Mantid::CurveFitting::Functions::ThermalNeutronBk2BkExpConvPVoigt.

Definition at line 47 of file IFunction1D.cpp.

◆ function() [2/2]

virtual void Mantid::API::IPowderDiffPeakFunction::function	(	std::vector< double > &	out,
		const std::vector< double > &	xValues
	)		const

pure virtual

Implemented in Mantid::CurveFitting::Functions::NeutronBk2BkExpConvPVoigt, and Mantid::CurveFitting::Functions::ThermalNeutronBk2BkExpConvPVoigt.

Referenced by getMaximumValue().

◆ fwhm()

double Mantid::API::IPowderDiffPeakFunction::fwhm ( ) const

virtual

Get peakl's FWHM.

Get peak's FWHM.

Definition at line 113 of file IPowderDiffPeakFunction.cpp.

References calculateParameters(), m_fwhm, and m_hasNewParameterValue.

Referenced by Mantid::CurveFitting::Functions::ThermalNeutronBk2BkExpConvPVoigt::function1D().

◆ getMaximumValue()

double Mantid::API::IPowderDiffPeakFunction::getMaximumValue	(	const std::vector< double > &	xValues,
		size_t &	indexmax
	)		const

virtual

Get maximum value on a given set of data points.

Definition at line 123 of file IPowderDiffPeakFunction.cpp.

References function().

◆ getMillerIndex()

void Mantid::API::IPowderDiffPeakFunction::getMillerIndex	(	int &	h,
		int &	k,
		int &	l
	)

virtual

Get Miller Index from this peak.

Definition at line 172 of file IPowderDiffPeakFunction.cpp.

References mH, mK, and mL.

◆ getPeakParameter()

virtual double Mantid::API::IPowderDiffPeakFunction::getPeakParameter ( const std::string & )

pure virtual

Get peak parameters.

Implemented in Mantid::CurveFitting::Functions::NeutronBk2BkExpConvPVoigt, and Mantid::CurveFitting::Functions::ThermalNeutronBk2BkExpConvPVoigt.

◆ hasProfileParameter()

bool Mantid::API::IPowderDiffPeakFunction::hasProfileParameter ( std::string paramname )

virtual

Check whether a parameter is a profile parameter.

Definition at line 194 of file IPowderDiffPeakFunction.cpp.

References m_sortedProfileParameterNames.

◆ height()

double Mantid::API::IPowderDiffPeakFunction::height ( ) const

virtual

Get peak's intensity.

Get peak's height.

Definition at line 105 of file IPowderDiffPeakFunction.cpp.

References Mantid::API::ParamFunction::getParameter(), height(), and HEIGHTINDEX.

Referenced by Mantid::CurveFitting::Functions::ThermalNeutronBk2BkExpConvPVoigt::functionLocal(), and height().

◆ isPhysical()

virtual bool Mantid::API::IPowderDiffPeakFunction::isPhysical ( )

inlinevirtual

The flag to show whether the parameters set to peak function making an valid peak.

Definition at line 62 of file IPowderDiffPeakFunction.h.

◆ setHeight()

void Mantid::API::IPowderDiffPeakFunction::setHeight ( const double h )

virtual

Set peak's height.

Get peak height double IPowderDiffPeakFunction::height() const { return m_intensity; }.

Set peak height (intensity indeed)

void IPowderDiffPeakFunction::setHeight(const double h) { m_intensity = h;

return; } Set peak height

Definition at line 100 of file IPowderDiffPeakFunction.cpp.

References HEIGHTINDEX, and setParameter().

◆ setMillerIndex()

void Mantid::API::IPowderDiffPeakFunction::setMillerIndex	(	int	h,
		int	k,
		int	l
	)

virtual

Set Miller Indicies.

Set Miller Indices for this peak.

Definition at line 144 of file IPowderDiffPeakFunction.cpp.

References mH, mHKLSet, mK, mL, and Mantid::API::IFunction::name().

Referenced by Mantid::CurveFitting::Algorithms::FitPowderDiffPeaks::genPeak().

◆ setParameter() [1/2]

void Mantid::API::IPowderDiffPeakFunction::setParameter	(	const std::string &	name,
		const double &	value,
		bool	explicitlySet = `true`
	)

overridevirtual

Override setting a new value to a parameter by name.

Overriding setting parameter by parameter name.

Parameters

name	:: name of the parameter to set
value	:: parameter name
explicitlySet	::

Implements Mantid::API::IFunction.

Reimplemented in Mantid::CurveFitting::Functions::NeutronBk2BkExpConvPVoigt, and Mantid::CurveFitting::Functions::ThermalNeutronBk2BkExpConvPVoigt.

Definition at line 59 of file IPowderDiffPeakFunction.cpp.

References fabs, Mantid::API::ParamFunction::getParameter(), IGNOREDCHANGE, m_hasNewParameterValue, Mantid::API::IFunction::name(), Mantid::API::ParamFunction::setParameter(), and value.

◆ setParameter() [2/2]

void Mantid::API::IPowderDiffPeakFunction::setParameter	(	size_t	i,
		const double &	value,
		bool	explicitlySet = `true`
	)

overridevirtual

Override setting a new value to the i-th parameter.

Override setting parameter by parameter index.

Parameters

i	:: parameter index in function;
value	:: parameter name
explicitlySet	::

Implements Mantid::API::IFunction.

Reimplemented in Mantid::CurveFitting::Functions::NeutronBk2BkExpConvPVoigt, and Mantid::CurveFitting::Functions::ThermalNeutronBk2BkExpConvPVoigt.

Definition at line 45 of file IPowderDiffPeakFunction.cpp.

References fabs, Mantid::API::ParamFunction::getParameter(), IGNOREDCHANGE, m_hasNewParameterValue, Mantid::API::ParamFunction::setParameter(), and value.

Referenced by setHeight().

◆ setPeakRadius()

void Mantid::API::IPowderDiffPeakFunction::setPeakRadius ( const int & r )

virtual

Set peak's radius.

Set peak radius.

Parameters

r :: radius

Definition at line 182 of file IPowderDiffPeakFunction.cpp.

References s_peakRadius.

Referenced by IPowderDiffPeakFunction().

◆ setUnitCellParameterValueChangeFlag()

virtual void Mantid::API::IPowderDiffPeakFunction::setUnitCellParameterValueChangeFlag ( bool changed )

inlinevirtual

Set up the flag to show whether (from client) cell parameter value changed.

Definition at line 58 of file IPowderDiffPeakFunction.h.

Member Data Documentation

◆ HEIGHTINDEX

size_t Mantid::API::IPowderDiffPeakFunction::HEIGHTINDEX

protected

Definition at line 135 of file IPowderDiffPeakFunction.h.

Referenced by Mantid::CurveFitting::Functions::NeutronBk2BkExpConvPVoigt::function(), Mantid::CurveFitting::Functions::NeutronBk2BkExpConvPVoigt::function1D(), height(), Mantid::CurveFitting::Functions::NeutronBk2BkExpConvPVoigt::init(), Mantid::CurveFitting::Functions::ThermalNeutronBk2BkExpConvPVoigt::init(), and setHeight().

◆ LATTICEINDEX

size_t Mantid::API::IPowderDiffPeakFunction::LATTICEINDEX

protected

Definition at line 134 of file IPowderDiffPeakFunction.h.

Referenced by Mantid::CurveFitting::Functions::NeutronBk2BkExpConvPVoigt::calculateParameters(), Mantid::CurveFitting::Functions::ThermalNeutronBk2BkExpConvPVoigt::calculateParameters(), Mantid::CurveFitting::Functions::NeutronBk2BkExpConvPVoigt::init(), Mantid::CurveFitting::Functions::ThermalNeutronBk2BkExpConvPVoigt::init(), Mantid::CurveFitting::Functions::NeutronBk2BkExpConvPVoigt::setParameter(), and Mantid::CurveFitting::Functions::ThermalNeutronBk2BkExpConvPVoigt::setParameter().

◆ m_cellParamValueChanged

bool Mantid::API::IPowderDiffPeakFunction::m_cellParamValueChanged

mutableprotected

An indicator to re-calculate peak d-space position.

Definition at line 114 of file IPowderDiffPeakFunction.h.

Referenced by Mantid::CurveFitting::Functions::NeutronBk2BkExpConvPVoigt::calculateParameters(), Mantid::CurveFitting::Functions::ThermalNeutronBk2BkExpConvPVoigt::calculateParameters(), Mantid::CurveFitting::Functions::NeutronBk2BkExpConvPVoigt::init(), Mantid::CurveFitting::Functions::ThermalNeutronBk2BkExpConvPVoigt::init(), Mantid::CurveFitting::Functions::NeutronBk2BkExpConvPVoigt::setParameter(), and Mantid::CurveFitting::Functions::ThermalNeutronBk2BkExpConvPVoigt::setParameter().

◆ m_centre

double Mantid::API::IPowderDiffPeakFunction::m_centre

mutableprotected

Centre of the peak.

Definition at line 105 of file IPowderDiffPeakFunction.h.

◆ m_dcentre

double Mantid::API::IPowderDiffPeakFunction::m_dcentre

mutableprotected

Centre of the peak in d-space.

Definition at line 107 of file IPowderDiffPeakFunction.h.

Referenced by Mantid::CurveFitting::Functions::NeutronBk2BkExpConvPVoigt::calculateParameters(), Mantid::CurveFitting::Functions::ThermalNeutronBk2BkExpConvPVoigt::calculateParameters(), Mantid::CurveFitting::Functions::NeutronBk2BkExpConvPVoigt::getPeakParameter(), and Mantid::CurveFitting::Functions::ThermalNeutronBk2BkExpConvPVoigt::getPeakParameter().

◆ m_fwhm

double Mantid::API::IPowderDiffPeakFunction::m_fwhm

mutableprotected

Peak's FWHM.

Definition at line 109 of file IPowderDiffPeakFunction.h.

◆ m_hasNewParameterValue

bool Mantid::API::IPowderDiffPeakFunction::m_hasNewParameterValue

mutableprotected

Flag if any parameter value changed.

Definition at line 112 of file IPowderDiffPeakFunction.h.

◆ m_parameterValid

bool Mantid::API::IPowderDiffPeakFunction::m_parameterValid

mutableprotected

Flag to indicate whether peaks' parameters value can generate a valid peak.

Definition at line 126 of file IPowderDiffPeakFunction.h.

Referenced by Mantid::CurveFitting::Functions::NeutronBk2BkExpConvPVoigt::calculateParameters(), and Mantid::CurveFitting::Functions::ThermalNeutronBk2BkExpConvPVoigt::calculateParameters().

◆ m_sortedProfileParameterNames

std::vector<std::string> Mantid::API::IPowderDiffPeakFunction::m_sortedProfileParameterNames

protected

Peak profile parameters names in ascending order.

Definition at line 117 of file IPowderDiffPeakFunction.h.

Referenced by hasProfileParameter().

◆ m_unitCell

Geometry::UnitCell Mantid::API::IPowderDiffPeakFunction::m_unitCell

mutableprotected

Unit cell.

Definition at line 120 of file IPowderDiffPeakFunction.h.

Referenced by Mantid::CurveFitting::Functions::NeutronBk2BkExpConvPVoigt::calculateParameters(), and Mantid::CurveFitting::Functions::ThermalNeutronBk2BkExpConvPVoigt::calculateParameters().

◆ m_unitCellSize

double Mantid::API::IPowderDiffPeakFunction::m_unitCellSize

protected

Unit cell size.

Definition at line 123 of file IPowderDiffPeakFunction.h.

Referenced by Mantid::CurveFitting::Functions::NeutronBk2BkExpConvPVoigt::init(), Mantid::CurveFitting::Functions::ThermalNeutronBk2BkExpConvPVoigt::init(), Mantid::CurveFitting::Functions::NeutronBk2BkExpConvPVoigt::setParameter(), and Mantid::CurveFitting::Functions::ThermalNeutronBk2BkExpConvPVoigt::setParameter().

◆ mH

int Mantid::API::IPowderDiffPeakFunction::mH

mutableprotected

Miller Indices.

Definition at line 129 of file IPowderDiffPeakFunction.h.

Referenced by Mantid::CurveFitting::Functions::NeutronBk2BkExpConvPVoigt::calculateParameters(), Mantid::CurveFitting::Functions::ThermalNeutronBk2BkExpConvPVoigt::calculateParameters(), Mantid::CurveFitting::Functions::NeutronBk2BkExpConvPVoigt::calOmega(), getMillerIndex(), and setMillerIndex().

◆ mHKLSet

bool Mantid::API::IPowderDiffPeakFunction::mHKLSet

mutableprotected

Definition at line 132 of file IPowderDiffPeakFunction.h.

Referenced by Mantid::CurveFitting::Functions::NeutronBk2BkExpConvPVoigt::calculateParameters(), and setMillerIndex().

◆ mK

int Mantid::API::IPowderDiffPeakFunction::mK

mutableprotected

Definition at line 130 of file IPowderDiffPeakFunction.h.

Referenced by Mantid::CurveFitting::Functions::NeutronBk2BkExpConvPVoigt::calculateParameters(), Mantid::CurveFitting::Functions::ThermalNeutronBk2BkExpConvPVoigt::calculateParameters(), Mantid::CurveFitting::Functions::NeutronBk2BkExpConvPVoigt::calOmega(), getMillerIndex(), and setMillerIndex().

◆ mL

int Mantid::API::IPowderDiffPeakFunction::mL

mutableprotected

Definition at line 131 of file IPowderDiffPeakFunction.h.

Referenced by Mantid::CurveFitting::Functions::NeutronBk2BkExpConvPVoigt::calculateParameters(), Mantid::CurveFitting::Functions::ThermalNeutronBk2BkExpConvPVoigt::calculateParameters(), Mantid::CurveFitting::Functions::NeutronBk2BkExpConvPVoigt::calOmega(), getMillerIndex(), and setMillerIndex().

◆ s_peakRadius

int Mantid::API::IPowderDiffPeakFunction::s_peakRadius = 5

staticprotected

Local function for GSL minimizer.

Local function for calculation in Mantid General implementation of the method for all peaks. Calculates derivatives only void functionDeriv1D(Jacobian* out, const double* xValues, const size_t nData) const; General implemenation of derivative Defines the area around the centre where the peak values are to be calculated (in FWHM).

Definition at line 102 of file IPowderDiffPeakFunction.h.

Referenced by IPowderDiffPeakFunction(), and setPeakRadius().

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

Framework/API/inc/MantidAPI/IPowderDiffPeakFunction.h
Framework/API/src/IPowderDiffPeakFunction.cpp

Public Member Functions

Protected Attributes

Static Protected Attributes

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ IPowderDiffPeakFunction()

Member Function Documentation

◆ calculateParameters()

◆ centre()

◆ function() [1/2]

◆ function() [2/2]

◆ fwhm()

◆ getMaximumValue()

◆ getMillerIndex()

◆ getPeakParameter()

◆ hasProfileParameter()

◆ height()

◆ isPhysical()

◆ setHeight()

◆ setMillerIndex()

◆ setParameter() [1/2]

◆ setParameter() [2/2]

◆ setPeakRadius()

◆ setUnitCellParameterValueChangeFlag()

Member Data Documentation

◆ HEIGHTINDEX

◆ LATTICEINDEX

◆ m_cellParamValueChanged

◆ m_centre

◆ m_dcentre

◆ m_fwhm

◆ m_hasNewParameterValue

◆ m_parameterValid

◆ m_sortedProfileParameterNames

◆ m_unitCell

◆ m_unitCellSize

◆ mH

◆ mHKLSet

◆ mK

◆ mL

◆ s_peakRadius