Classes
class	CalculateChiSquared
	Calculate chi squared for a function and a data set in a workspace. More...

class	CalculateCostFunction
	Calculate cost function for a function and a data set in a workspace. More...

class	ChiSlice
	Helper class to calculate the chi squared along a direction in the parameter space. More...

class	ConvertToYSpace
	Takes a workspace with X axis in TOF and converts it to Y-space where the transformation is defined by equation (7) in http://link.aip.org/link/doi/10.1063/1.3561493?ver=pdfcov. More...

class	ConvolutionFit
	ConvolutionFit : Performs a QENS convolution fit. More...

class	ConvolveWorkspaces
	Convolution of two workspaces. More...

struct	DetectorParams
	Simple data structure to store nominal detector values It avoids some functions taking a huge number of arguments. More...

class	DoublePulseFit
	A function to fit muon data from a double pulse source. More...

class	EstimateFitParameters
	Estimate parameters of a fitting function using a Monte Carlo algorithm. More...

class	EstimatePeakErrors

class	EvaluateFunction
	Evaluate a function (1D or MD) on a domain of an input workspace and save the result in the output workspace. More...

class	Fit
	A generic fitting algorithm. More...

class	Fit1D
	Deprecation notice: instead of using this algorithm please use the Fit algorithm instead. More...

struct	FitData
	Structure to contain least squares data and used by GSL. More...

class	FitPowderDiffPeaks
	FitPowderDiffPeaks : Fit peaks in powder diffraction pattern. More...

struct	InputSpectraToFit

class	IqtFit

class	JacobianImpl
	The implementation of Jacobian. More...

class	LeBailFit

class	LeBailFunction
	LeBailFunction : LeBailFunction is to calculate peak intensities in a composite function including neutron peak and background functions. More...

class	NormaliseByPeakArea

struct	Parameter
	LeBailFit : Algorithm to do Le Bail Fit. More...

class	PawleyFit
	This algorithm uses the Pawley-method to refine lattice parameters using a powder diffractogram and a list of unique Miller indices. More...

class	PlotPeakByLogValue
	Takes a workspace group and fits the same spectrum in all workspaces with the same function. More...

class	ProfileChiSquared1D
	Profiles chi2 about its minimum to find parameter errors. More...

class	QENSFitSequential
	QENSFitSequential - Performs a sequential QENS fit. More...

class	QENSFitSimultaneous
	QENSFitSimultaneous - Algorithm for performing a simultaneous QENS fit. More...

class	RefinePowderInstrumentParameters
	RefinePowderInstrumentParameters : Algorithm to refine instrument geometry parameters only. More...

class	RefinePowderInstrumentParameters3
	RefinePowderInstrumentParameters3 : More...

class	SplineBackground
	SplineBackground. More...

class	SplineInterpolation
	Takes two workspaces as input. More...

class	SplineSmoothing
	Takes a 2D workspace and produces an output workspace containing a smoothed version of the data by selecting a number of points to define a spline for each histogram in the workspace. More...

class	V3DFromHKLColumnExtractor
	Small helper class to extract HKLs as V3D from table columns. More...

class	VesuvioCalculateGammaBackground

class	VesuvioCalculateMS
	Calculates the multiple scattering & total scattering contributions for a flat-plate or cylindrical sample. More...

Typedefs
using	ConvolutionFitSequential = ConvolutionFit< QENSFitSequential >

using	ConvolutionFitSimultaneous = ConvolutionFit< QENSFitSimultaneous >

using	IqtFitSequential = IqtFit< QENSFitSequential >

using	IqtFitSimultaneous = IqtFit< QENSFitSimultaneous >

using	LeBailFunction_sptr = std::shared_ptr< LeBailFunction >

Enumerations
enum	SpecialIndex { NOT_SET = -1 , WHOLE_RANGE = -2 }

Functions
void	addGroupWorkspace (std::vector< InputSpectraToFit > &nameList, double start, double end, int wi, int spec, int period, const std::shared_ptr< API::WorkspaceGroup > &wsg)

void	addMatrixworkspace (std::vector< InputSpectraToFit > &nameList, double start, double end, std::string &name, int wi, int spec, int period, const boost::optional< API::Workspace_sptr > &workspaceOptional, const std::shared_ptr< API::MatrixWorkspace > &wsMatrix)

double	calculateFunctionChiSquare (const std::vector< double > &modelY, const std::vector< double > &dataY, const std::vector< double > &dataE)
	Calculate Chi^2. More...

void	convertToDict (std::vector< std::string > strvec, std::map< std::string, size_t > &lookupdict)
	Convert a vector to a lookup map (dictionary) More...

void	copyParametersValues (std::map< std::string, Parameter > source, std::map< std::string, Parameter > &target)
	Copy parameters values from source to target. More...

void	duplicateParameters (std::map< std::string, Parameter > source, std::map< std::string, Parameter > &target)
	Copy parameters from source to target. More...

void	estimateBackgroundCoarse (const DataObjects::Workspace2D_sptr &dataws, const Functions::BackgroundFunction_sptr &background, size_t wsindexraw, size_t wsindexbkgd, size_t wsindexpeak)
	Estimate background for a pattern in a coarse mode. More...

MANTID_CURVEFITTING_DLL Mantid::API::IFunction_sptr	extractInnerFunction (std::shared_ptr< const API::MultiDomainFunction > const &function)

MANTID_CURVEFITTING_DLL Mantid::API::IFunction_sptr	extractInnerFunction (std::shared_ptr< const Mantid::CurveFitting::Functions::Convolution > const &function)

size_t	findMaxValue (const API::MatrixWorkspace_sptr &dataws, size_t wsindex, double leftbound, double rightbound)
	Find maximum value. More...

size_t	findMaxValue (const std::vector< double > &Y)
	Find maximum value. More...

MANTID_CURVEFITTING_DLL Mantid::API::IFunction_sptr	getDoublePulseFunction (std::shared_ptr< const API::IFunction > const &function, double offset, double firstPulseWeight, double secondPulseWeight)

MANTID_CURVEFITTING_DLL Mantid::API::IFunction_sptr	getDoublePulseMultiDomainFunction (std::shared_ptr< const API::MultiDomainFunction > const &function, double offset, double firstPulseWeight, double secondPulseWeight)

std::string	getFunctionInfo (const API::IFunction_sptr &function)
	Get function parameter name, value and etc information in string. More...

int	getStringIndex (std::map< std::string, size_t > lookupdict, const std::string &key)
	Get the index from lookup dictionary (map) More...

MANTID_CURVEFITTING_DLL boost::optional< API::Workspace_sptr >	getWorkspace (const std::string &name, int period)

MANTID_CURVEFITTING_DLL std::vector< int >	getWorkspaceIndicesFromAxes (API::MatrixWorkspace &ws, int workspaceIndex, int spectrumNumber, double start, double end)
	Get a workspace. More...

static double	gsl_costFunction (const gsl_vector x, void params)
	Calculating the cost function assuming it has the least-squared format. More...

static int	gsl_df (const gsl_vector x, void params, gsl_matrix *J)
	Fit1D GSL derivative function wrapper. More...

static int	gsl_f (const gsl_vector x, void params, gsl_vector *f)
	Fit1D GSL function wrapper. More...

static int	gsl_fdf (const gsl_vector x, void params, gsl_vector f, gsl_matrix J)
	Fit1D derivatives and function GSL wrapper. More...

template<class Type >
Type	lexCast (std::string input, const std::string &errorMessage)

double	linearInterpolateX (double x0, double xf, double y0, double yf, double y)
	Formular for linear iterpolation: X = [(xf-x0)Y - (xfy0-x0*yf)]/(yf-y0) More...

double	linearInterpolateY (double x0, double xf, double y0, double yf, double x)
	Formula for linear interpolation: Y = ( (xfy0-x0yf) + x*(yf-y0) )/(xf-x0) More...

MANTID_CURVEFITTING_DLL std::vector< InputSpectraToFit >	makeNames (const std::string &inputList, int default_wi, int default_spec)
	Create a list of input workspace names. More...

bool	observePeakParameters (const DataObjects::Workspace2D_sptr &dataws, size_t wsindex, double &centre, double &height, double &fwhm, std::string &errmsg)
	Estimate peak parameters;. More...

void	parseValueRange (const std::string &index, double &start, double &end, int &wi, int &spec)

void	restoreFunctionParameterValue (map< string, pair< double, double > > parvaluemap, const IFunction_sptr &function, map< string, Parameter > &parammap)
	Restore function parameter values saved in a (string,double) map to a function object and a (string, Parameter) map. More...

void	restoreFunctionParameterValue (std::map< std::string, std::pair< double, double > > parvaluemap, const API::IFunction_sptr &function, std::map< std::string, Parameter > &parammap)
	Restore function parameter values to a map. More...

void	setMultiDataProperties (const Mantid::API::IAlgorithm &fittingAlgorithm, Mantid::API::IAlgorithm &fit, const Mantid::API::MatrixWorkspace_sptr &workspace, const std::string &suffix)

void	setMultiDataProperties (const Mantid::API::IAlgorithm &fittingAlgorithm, Mantid::API::IAlgorithm &fit, const std::vector< Mantid::API::MatrixWorkspace_sptr > &workspaces)

void	storeFunctionParameterValue (const API::IFunction_sptr &function, std::map< std::string, std::pair< double, double > > &parvaluemap)
	Store function parameter values to a map. More...

void	storeFunctionParameterValue (const IFunction_sptr &function, map< string, pair< double, double > > &parvaluemap)
	Store function parameter values to a map. More...

void	writeRfactorsToFile (std::vector< double > vecX, std::vector< Kernel::Rfactor > vecR, const std::string &filename)
	Write a set of (XY) data to a column file. More...

Variables
const Rfactor	badR (DBL_MAX, DBL_MAX)

Kernel::Logger	g_log ("LeBailFunction")

double	PEAK_POS_GUESS = -0.1
	Starting value of peak position in y-space for fit. More...

double	PEAK_WIDTH_GUESS = 4.0
	Starting value of width in y-space for fit. More...

double	SUMMEDY_BIN_WIDTH = 0.5
	Bin width for rebinning workspace converted from TOF. More...

Typedef Documentation

◆ ConvolutionFitSequential

using Mantid::CurveFitting::Algorithms::ConvolutionFitSequential = typedef ConvolutionFit<QENSFitSequential>

Definition at line 327 of file ConvolutionFit.cpp.

◆ ConvolutionFitSimultaneous

using Mantid::CurveFitting::Algorithms::ConvolutionFitSimultaneous = typedef ConvolutionFit<QENSFitSimultaneous>

Definition at line 328 of file ConvolutionFit.cpp.

◆ IqtFitSequential

using Mantid::CurveFitting::Algorithms::IqtFitSequential = typedef IqtFit<QENSFitSequential>

Definition at line 86 of file IqtFit.cpp.

◆ IqtFitSimultaneous

using Mantid::CurveFitting::Algorithms::IqtFitSimultaneous = typedef IqtFit<QENSFitSimultaneous>

Definition at line 87 of file IqtFit.cpp.

◆ LeBailFunction_sptr

using Mantid::CurveFitting::Algorithms::LeBailFunction_sptr = typedef std::shared_ptr<LeBailFunction>

Definition at line 191 of file LeBailFunction.h.

Enumeration Type Documentation

◆ SpecialIndex

enum Mantid::CurveFitting::Algorithms::SpecialIndex

Enumerator
NOT_SET
WHOLE_RANGE

Definition at line 44 of file PlotPeakByLogValueHelper.h.

Function Documentation

◆ addGroupWorkspace()

void Mantid::CurveFitting::Algorithms::addGroupWorkspace	(	std::vector< InputSpectraToFit > &	nameList,
		double	start,
		double	end,
		int	wi,
		int	spec,
		int	period,
		const std::shared_ptr< API::WorkspaceGroup > &	wsg
	)

Definition at line 136 of file PlotPeakByLogValueHelper.cpp.

References addGroupWorkspace(), getWorkspaceIndicesFromAxes(), Mantid::Kernel::SingletonHolder< T >::Instance(), and workspace.

Referenced by addGroupWorkspace(), and makeNames().

◆ addMatrixworkspace()

void Mantid::CurveFitting::Algorithms::addMatrixworkspace	(	std::vector< InputSpectraToFit > &	nameList,
		double	start,
		double	end,
		std::string &	name,
		int	wi,
		int	spec,
		int	period,
		const boost::optional< API::Workspace_sptr > &	workspaceOptional,
		const std::shared_ptr< API::MatrixWorkspace > &	wsMatrix
	)

Definition at line 124 of file PlotPeakByLogValueHelper.cpp.

References addMatrixworkspace(), and getWorkspaceIndicesFromAxes().

Referenced by addMatrixworkspace(), and makeNames().

◆ calculateFunctionChiSquare()

double Mantid::CurveFitting::Algorithms::calculateFunctionChiSquare	(	const std::vector< double > &	modelY,
		const std::vector< double > &	dataY,
		const std::vector< double > &	dataE
	)

Calculate Chi^2.

Definition at line 763 of file RefinePowderInstrumentParameters3.cpp.

Referenced by Mantid::CurveFitting::Algorithms::RefinePowderInstrumentParameters3::calculateFunction(), and restoreFunctionParameterValue().

◆ convertToDict()

void Mantid::CurveFitting::Algorithms::convertToDict	(	std::vector< std::string >	strvec,
		std::map< std::string, size_t > &	lookupdict
	)

Convert a vector to a lookup map (dictionary)

Definition at line 1242 of file RefinePowderInstrumentParameters3.cpp.

Referenced by Mantid::CurveFitting::Algorithms::RefinePowderInstrumentParameters3::parseTableWorkspace().

◆ copyParametersValues()

void Mantid::CurveFitting::Algorithms::copyParametersValues	(	std::map< std::string, Parameter >	source,
		std::map< std::string, Parameter > &	target
	)

Copy parameters values from source to target.

Copy parameters from source to target, i.e., clear the target and make it exacly same as source;.

Definition at line 1218 of file RefinePowderInstrumentParameters3.cpp.

References Mantid::CurveFitting::Algorithms::Parameter::curvalue.

Referenced by restoreFunctionParameterValue().

◆ duplicateParameters()

void Mantid::CurveFitting::Algorithms::duplicateParameters	(	std::map< std::string, Parameter >	source,
		std::map< std::string, Parameter > &	target
	)

Copy parameters from source to target.

Copy parameters from source to target, i.e., clear the target and make it exacly same as source;.

Definition at line 1200 of file RefinePowderInstrumentParameters3.cpp.

Referenced by Mantid::CurveFitting::Algorithms::RefinePowderInstrumentParameters3::bookKeepMCResult(), Mantid::CurveFitting::Algorithms::RefinePowderInstrumentParameters3::doSimulatedAnnealing(), and restoreFunctionParameterValue().

◆ estimateBackgroundCoarse()

void Mantid::CurveFitting::Algorithms::estimateBackgroundCoarse	(	const DataObjects::Workspace2D_sptr &	dataws,
		const BackgroundFunction_sptr &	background,
		size_t	wsindexraw,
		size_t	wsindexbkgd,
		size_t	wsindexpeak
	)

Estimate background for a pattern in a coarse mode.

Estimate background for a pattern in a coarse mode Assumption: the peak must be in the data range completely Algorithm: use two end data points for a linear background Output: dataws spectrum 3 (workspace index 2)

Parameters

dataws	data workspace to estimate background for
background	background function
wsindexraw	workspace index of spectrum holding raw data
wsindexbkgd	workspace index of spectrum holding background data
wsindexpeak	workspace index of spectrum holding pure peak data (with background removed)

Definition at line 2909 of file FitPowderDiffPeaks.cpp.

References Mantid::API::FunctionValues::toVector(), Mantid::Geometry::X, and Mantid::Geometry::Y.

Referenced by Mantid::CurveFitting::Algorithms::FitPowderDiffPeaks::fitOverlappedPeaks(), Mantid::CurveFitting::Algorithms::FitPowderDiffPeaks::fitSinglePeakConfident(), and Mantid::CurveFitting::Algorithms::FitPowderDiffPeaks::fitSinglePeakRobust().

◆ extractInnerFunction() [1/2]

Mantid::API::IFunction_sptr Mantid::CurveFitting::Algorithms::extractInnerFunction ( std::shared_ptr< const API::MultiDomainFunction > const & function )

Definition at line 100 of file DoublePulseFit.cpp.

References extractInnerFunction().

◆ extractInnerFunction() [2/2]

Mantid::API::IFunction_sptr Mantid::CurveFitting::Algorithms::extractInnerFunction ( std::shared_ptr< const Mantid::CurveFitting::Functions::Convolution > const & function )

Definition at line 95 of file DoublePulseFit.cpp.

Referenced by Mantid::CurveFitting::Algorithms::DoublePulseFit::createOutput(), and extractInnerFunction().

◆ findMaxValue() [1/2]

size_t Mantid::CurveFitting::Algorithms::findMaxValue	(	const MatrixWorkspace_sptr &	dataws,
		size_t	wsindex,
		double	leftbound,
		double	rightbound
	)

Find maximum value.

Parameters

dataws	:: a workspace to check
wsindex	:: the spectrum to check
leftbound	:: lower constraint for check
rightbound	:: upper constraint for check

Returns: the index of the maximum value

Definition at line 3089 of file FitPowderDiffPeaks.cpp.

References Mantid::Geometry::X, and Mantid::Geometry::Y.

◆ findMaxValue() [2/2]

size_t Mantid::CurveFitting::Algorithms::findMaxValue ( const std::vector< double > & Y )

Find maximum value.

Parameters

Y	:: vector to get maximum value from

Returns: index of the maximum value

Definition at line 3075 of file FitPowderDiffPeaks.cpp.

References Mantid::Geometry::Y.

Referenced by Mantid::CurveFitting::Algorithms::FitPowderDiffPeaks::fitSinglePeakConfident(), observePeakParameters(), and Mantid::CurveFitting::Algorithms::FitPowderDiffPeaks::observePeakRange().

◆ getDoublePulseFunction()

Mantid::API::IFunction_sptr Mantid::CurveFitting::Algorithms::getDoublePulseFunction	(	std::shared_ptr< const API::IFunction > const &	function,
		double	offset,
		double	firstPulseWeight,
		double	secondPulseWeight
	)

Definition at line 56 of file DoublePulseFit.cpp.

Referenced by Mantid::CurveFitting::Algorithms::DoublePulseFit::execConcrete(), and getDoublePulseMultiDomainFunction().

◆ getDoublePulseMultiDomainFunction()

Mantid::API::IFunction_sptr Mantid::CurveFitting::Algorithms::getDoublePulseMultiDomainFunction	(	std::shared_ptr< const API::MultiDomainFunction > const &	function,
		double	offset,
		double	firstPulseWeight,
		double	secondPulseWeight
	)

Definition at line 82 of file DoublePulseFit.cpp.

References getDoublePulseFunction().

Referenced by Mantid::CurveFitting::Algorithms::DoublePulseFit::execConcrete().

◆ getFunctionInfo()

string Mantid::CurveFitting::Algorithms::getFunctionInfo ( const IFunction_sptr & function )

Get function parameter name, value and etc information in string.

Get function parameter values information and returned as a string.

Parameters

function function to have information written out

Definition at line 2886 of file FitPowderDiffPeaks.cpp.

Referenced by Mantid::CurveFitting::Algorithms::FitPowderDiffPeaks::doFit1PeakBackground(), Mantid::CurveFitting::Algorithms::FitPowderDiffPeaks::fitSinglePeakRobust(), and Mantid::CurveFitting::Algorithms::FitPowderDiffPeaks::genPeak().

◆ getStringIndex()

int Mantid::CurveFitting::Algorithms::getStringIndex	(	std::map< std::string, size_t >	lookupdict,
		const std::string &	key
	)

Get the index from lookup dictionary (map)

Definition at line 1252 of file RefinePowderInstrumentParameters3.cpp.

Referenced by Mantid::CurveFitting::Algorithms::RefinePowderInstrumentParameters3::parseTableWorkspace().

◆ getWorkspace()

boost::optional< API::Workspace_sptr > Mantid::CurveFitting::Algorithms::getWorkspace	(	const std::string &	name,
		int	period
	)

Definition at line 202 of file PlotPeakByLogValueHelper.cpp.

References Mantid::API::g_log, getWorkspace(), Mantid::Kernel::SingletonHolder< T >::Instance(), std::to_string(), and Mantid::Kernel::Logger::warning().

Referenced by getWorkspace(), and makeNames().

◆ getWorkspaceIndicesFromAxes()

std::vector< int > Mantid::CurveFitting::Algorithms::getWorkspaceIndicesFromAxes	(	API::MatrixWorkspace &	ws,
		int	workspaceIndex,
		int	spectrumNumber,
		double	start,
		double	end
	)

Get a workspace.

Get a workspace identified by an InputSpectraToFit structure.

Parameters

ws	:: Workspace to fit required to work out indices
workspaceIndex	:: workspace index to use
spectrumNumber	:: spectrum number to use
start	:: Start of range for value based spectrum range
end	:: End of range for value based spectrum range

Returns: Vector of workspace indices to fit

Definition at line 161 of file PlotPeakByLogValueHelper.cpp.

References Mantid::API::MatrixWorkspace::getAxis(), getWorkspaceIndicesFromAxes(), Mantid::API::Axis::isSpectra(), Mantid::API::Axis::length(), and Mantid::API::Axis::spectraNo().

Referenced by addGroupWorkspace(), addMatrixworkspace(), and getWorkspaceIndicesFromAxes().

◆ gsl_costFunction()

static double Mantid::CurveFitting::Algorithms::gsl_costFunction	(	const gsl_vector *	x,
		void *	params
	)

static

Calculating the cost function assuming it has the least-squared format.

Initially implemented to use the gsl simplex routine within the least-squared scheme.

Parameters

x	:: Input function arguments
params	:: Input data

Returns: Value of least squared cost function

Definition at line 181 of file Fit1D.cpp.

References Mantid::CurveFitting::Algorithms::FitData::forSimplexLSwrap, and Mantid::Geometry::x.

◆ gsl_df()

static int Mantid::CurveFitting::Algorithms::gsl_df	(	const gsl_vector *	x,
		void *	params,
		gsl_matrix *	J
	)

static

Fit1D GSL derivative function wrapper.

Parameters

x	:: Input function arguments
params	:: Input data
J	:: Output derivatives

Returns: A GSL status information

Definition at line 139 of file Fit1D.cpp.

References Mantid::CurveFitting::gsl_df(), Mantid::CurveFitting::Algorithms::FitData::parameters, and Mantid::Geometry::x.

◆ gsl_f()

static int Mantid::CurveFitting::Algorithms::gsl_f	(	const gsl_vector *	x,
		void *	params,
		gsl_vector *	f
	)

static

Fit1D GSL function wrapper.

Parameters

x	:: Input function arguments
params	:: Input data
f	:: Output function values = (y_cal-y_data)/sigma for each data point

Returns: A GSL status information

Definition at line 116 of file Fit1D.cpp.

References Mantid::CurveFitting::gsl_f(), Mantid::CurveFitting::Algorithms::FitData::parameters, and Mantid::Geometry::x.

◆ gsl_fdf()

static int Mantid::CurveFitting::Algorithms::gsl_fdf	(	const gsl_vector *	x,
		void *	params,
		gsl_vector *	f,
		gsl_matrix *	J
	)

static

Fit1D derivatives and function GSL wrapper.

Parameters

x	:: Input function arguments
params	:: Input data
f	:: Output function values = (y_cal-y_cal)/sigma for each data point
J	:: Output derivatives

Returns: A GSL status information

Definition at line 168 of file Fit1D.cpp.

References Mantid::CurveFitting::gsl_df(), Mantid::CurveFitting::gsl_f(), Mantid::CurveFitting::gsl_fdf(), and Mantid::Geometry::x.

◆ lexCast()

template<class Type >

Type Mantid::CurveFitting::Algorithms::lexCast	(	std::string	input,
		const std::string &	errorMessage
	)

Definition at line 26 of file PlotPeakByLogValueHelper.cpp.

References lexCast().

Referenced by lexCast().

◆ linearInterpolateX()

double Mantid::CurveFitting::Algorithms::linearInterpolateX	(	double	x0,
		double	xf,
		double	y0,
		double	yf,
		double	y
	)

inline

Formular for linear iterpolation: X = [(xf-x0)*Y - (xf*y0-x0*yf)]/(yf-y0)

Definition at line 348 of file FitPowderDiffPeaks.h.

References linearInterpolateX(), Mantid::Geometry::x, and Mantid::Geometry::y.

Referenced by linearInterpolateX(), and observePeakParameters().

◆ linearInterpolateY()

double Mantid::CurveFitting::Algorithms::linearInterpolateY	(	double	x0,
		double	xf,
		double	y0,
		double	yf,
		double	x
	)

inline

Formula for linear interpolation: Y = ( (xf*y0-x0*yf) + x*(yf-y0) )/(xf-x0)

Definition at line 355 of file FitPowderDiffPeaks.h.

References linearInterpolateY(), Mantid::Geometry::x, and Mantid::Geometry::y.

Referenced by linearInterpolateY().

◆ makeNames()

std::vector< InputSpectraToFit > Mantid::CurveFitting::Algorithms::makeNames	(	const std::string &	inputList,
		int	default_wi,
		int	default_spec
	)

Create a list of input workspace names.

Definition at line 77 of file PlotPeakByLogValueHelper.cpp.

References addGroupWorkspace(), addMatrixworkspace(), Mantid::Kernel::StringTokenizer::count(), getWorkspace(), index, makeNames(), parseValueRange(), Mantid::Kernel::StringTokenizer::TOK_IGNORE_EMPTY, and Mantid::Kernel::StringTokenizer::TOK_TRIM.

Referenced by Mantid::CurveFitting::Algorithms::PlotPeakByLogValue::exec(), makeNames(), and Mantid::CurveFitting::Algorithms::PlotPeakByLogValue::validateInputs().

◆ observePeakParameters()

bool Mantid::CurveFitting::Algorithms::observePeakParameters	(	const Workspace2D_sptr &	dataws,
		size_t	wsindex,
		double &	centre,
		double &	height,
		double &	fwhm,
		string &	errmsg
	)

Estimate peak parameters;.

Estimate peak parameters; Prerequisit: (1) Background removed (2) Peak is inside Algorithm: From the top.

Get the maximum value. Calculate the half maximum value. Find the range of X

Parameters

dataws	data workspace containing peak data
wsindex	:: index of a histogram
centre	:: (output) peak centre
height	:: (output) peak height
fwhm	:: (output) peak FWHM
errmsg	:: (output) error message

Definition at line 2980 of file FitPowderDiffPeaks.cpp.

References findMaxValue(), height, index, linearInterpolateX(), Mantid::Geometry::X, and Mantid::Geometry::Y.

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

◆ parseValueRange()

void Mantid::CurveFitting::Algorithms::parseValueRange	(	const std::string &	index,
		double &	start,
		double &	end,
		int &	wi,
		int &	spec
	)

Definition at line 34 of file PlotPeakByLogValueHelper.cpp.

References Mantid::Kernel::StringTokenizer::count(), index, NOT_SET, parseValueRange(), Mantid::Kernel::StringTokenizer::TOK_IGNORE_EMPTY, Mantid::Kernel::StringTokenizer::TOK_TRIM, and WHOLE_RANGE.

Referenced by makeNames(), and parseValueRange().

◆ restoreFunctionParameterValue() [1/2]

void Mantid::CurveFitting::Algorithms::restoreFunctionParameterValue	(	map< string, pair< double, double > >	parvaluemap,
		const IFunction_sptr &	function,
		map< string, Parameter > &	parammap
	)

Restore function parameter values saved in a (string,double) map to a function object and a (string, Parameter) map.

Definition at line 1289 of file RefinePowderInstrumentParameters3.cpp.

◆ restoreFunctionParameterValue() [2/2]

void Mantid::CurveFitting::Algorithms::restoreFunctionParameterValue	(	std::map< std::string, std::pair< double, double > >	parvaluemap,
		const API::IFunction_sptr &	function,
		std::map< std::string, Parameter > &	parammap
	)

Restore function parameter values to a map.

References calculateFunctionChiSquare(), copyParametersValues(), duplicateParameters(), and restoreFunctionParameterValue().

Referenced by Mantid::CurveFitting::Algorithms::RefinePowderInstrumentParameters3::fitFunction(), and restoreFunctionParameterValue().

◆ setMultiDataProperties() [1/2]

void Mantid::CurveFitting::Algorithms::setMultiDataProperties	(	const Mantid::API::IAlgorithm &	fittingAlgorithm,
		Mantid::API::IAlgorithm &	fit,
		const Mantid::API::MatrixWorkspace_sptr &	workspace,
		const std::string &	suffix
	)

Definition at line 32 of file DoublePulseFit.cpp.

References Mantid::Kernel::IPropertyManager::getProperty(), Mantid::Kernel::IPropertyManager::setProperty(), and workspace.

Referenced by Mantid::CurveFitting::Algorithms::QENSFitSimultaneous::performFit(), Mantid::CurveFitting::Algorithms::DoublePulseFit::runFitAlgorith(), and setMultiDataProperties().

◆ setMultiDataProperties() [2/2]

void Mantid::CurveFitting::Algorithms::setMultiDataProperties	(	const Mantid::API::IAlgorithm &	fittingAlgorithm,
		Mantid::API::IAlgorithm &	fit,
		const std::vector< Mantid::API::MatrixWorkspace_sptr > &	workspaces
	)

Definition at line 48 of file DoublePulseFit.cpp.

References setMultiDataProperties(), and std::to_string().

◆ storeFunctionParameterValue() [1/2]

void Mantid::CurveFitting::Algorithms::storeFunctionParameterValue	(	const API::IFunction_sptr &	function,
		std::map< std::string, std::pair< double, double > > &	parvaluemap
	)

Store function parameter values to a map.

References storeFunctionParameterValue().

Referenced by Mantid::CurveFitting::Algorithms::RefinePowderInstrumentParameters3::fitFunction(), and storeFunctionParameterValue().

◆ storeFunctionParameterValue() [2/2]

void Mantid::CurveFitting::Algorithms::storeFunctionParameterValue	(	const IFunction_sptr &	function,
		map< string, pair< double, double > > &	parvaluemap
	)

Store function parameter values to a map.

Definition at line 1272 of file RefinePowderInstrumentParameters3.cpp.

◆ writeRfactorsToFile()

void Mantid::CurveFitting::Algorithms::writeRfactorsToFile	(	std::vector< double >	vecX,
		std::vector< Kernel::Rfactor >	vecR,
		const std::string &	filename
	)

Write a set of (XY) data to a column file.

Definition at line 2225 of file LeBailFit.cpp.

Referenced by Mantid::CurveFitting::Algorithms::LeBailFit::doMarkovChain().

Variable Documentation

◆ badR

const Rfactor Mantid::CurveFitting::Algorithms::badR(DBL_MAX, DBL_MAX)	(	DBL_MAX	,
		DBL_MAX
	)

Referenced by Mantid::CurveFitting::Algorithms::LeBailFit::calculateDiffractionPattern().

◆ g_log

Kernel::Logger Mantid::CurveFitting::Algorithms::g_log("LeBailFunction") ( "LeBailFunction" )

◆ PEAK_POS_GUESS

double Mantid::CurveFitting::Algorithms::PEAK_POS_GUESS = -0.1

Starting value of peak position in y-space for fit.

Definition at line 28 of file NormaliseByPeakArea.cpp.

Referenced by Mantid::CurveFitting::Algorithms::NormaliseByPeakArea::fitToMassPeak().

◆ PEAK_WIDTH_GUESS

double Mantid::CurveFitting::Algorithms::PEAK_WIDTH_GUESS = 4.0

Starting value of width in y-space for fit.

Definition at line 30 of file NormaliseByPeakArea.cpp.

Referenced by Mantid::CurveFitting::Algorithms::NormaliseByPeakArea::fitToMassPeak().

◆ SUMMEDY_BIN_WIDTH

double Mantid::CurveFitting::Algorithms::SUMMEDY_BIN_WIDTH = 0.5

Bin width for rebinning workspace converted from TOF.

Definition at line 32 of file NormaliseByPeakArea.cpp.

Referenced by Mantid::CurveFitting::Algorithms::NormaliseByPeakArea::convertInputToY().

Classes

Typedefs

Enumerations

Functions

Variables

Typedef Documentation

◆ ConvolutionFitSequential

◆ ConvolutionFitSimultaneous

◆ IqtFitSequential

◆ IqtFitSimultaneous

◆ LeBailFunction_sptr

Enumeration Type Documentation

◆ SpecialIndex

Function Documentation

◆ addGroupWorkspace()

◆ addMatrixworkspace()

◆ calculateFunctionChiSquare()

◆ convertToDict()

◆ copyParametersValues()

◆ duplicateParameters()

◆ estimateBackgroundCoarse()

◆ extractInnerFunction() [1/2]

◆ extractInnerFunction() [2/2]

◆ findMaxValue() [1/2]

◆ findMaxValue() [2/2]

◆ getDoublePulseFunction()

◆ getDoublePulseMultiDomainFunction()

◆ getFunctionInfo()

◆ getStringIndex()

◆ getWorkspace()

◆ getWorkspaceIndicesFromAxes()

◆ gsl_costFunction()

◆ gsl_df()

◆ gsl_f()

◆ gsl_fdf()

◆ lexCast()

◆ linearInterpolateX()

◆ linearInterpolateY()

◆ makeNames()

◆ observePeakParameters()

◆ parseValueRange()

◆ restoreFunctionParameterValue() [1/2]

◆ restoreFunctionParameterValue() [2/2]

◆ setMultiDataProperties() [1/2]

◆ setMultiDataProperties() [2/2]

◆ storeFunctionParameterValue() [1/2]

◆ storeFunctionParameterValue() [2/2]

◆ writeRfactorsToFile()

Variable Documentation

◆ badR

◆ g_log

◆ PEAK_POS_GUESS

◆ PEAK_WIDTH_GUESS

◆ SUMMEDY_BIN_WIDTH