Functions
size_t	buildSpectrumFunction (API::CompositeFunction &spectrum, const std::string &peakShape, const API::FunctionValues &centresAndIntensities, const std::vector< double > &xVec, const std::vector< double > &yVec, double fwhmVariation, double defaultFWHM, size_t nRequiredPeaks, bool fixAllPeaks)
	Utility functions to help set up peak functions in a Crystal Field spectrum. More...

size_t	calculateMaxNPeaks (size_t nPeaks)
	Calculate the maximum number of peaks a spectrum can have. More...

size_t	calculateNPeaks (const API::FunctionValues &centresAndIntensities)
	Calculate the number of visible peaks. More...

double	calculateWidth (double x, const std::vector< double > &xVec, const std::vector< double > &yVec)
	Calculate the width of a peak cenrted at x using an interpolated value of a function tabulated at xVec points. More...

API::IPeakFunction_sptr	createPeak (const std::string &peakShape, double centre, double intensity, const std::vector< double > &xVec, const std::vector< double > &yVec, double fwhmVariation, double defaultFWHM, bool isGood, bool fixAllPeaks)
	Create a single peak. More...

void	ignorePeak (API::IPeakFunction &peak, double fwhm)
	Set peak's properties such that it was invisible in the spectrum. More...

void	setPeakWidth (API::IPeakFunction &peak, double centre, const std::vector< double > &xVec, const std::vector< double > &yVec, double fwhmVariation, double defaultFWHM, bool useDefaultFWHM)
	Set the width of a peak. More...

void	setWidthConstraint (API::IPeakFunction &peak, double fwhm, double fwhmVariation)
	Set a boundary constraint on the appropriate parameter of the peak. More...

void	updatePeak (API::IPeakFunction &peak, double centre, double intensity, const std::vector< double > &xVec, const std::vector< double > &yVec, double fwhmVariation, bool isGood, bool fixAllPeaks)
	Update a single peak. More...

void	updatePeakWidth (API::IPeakFunction &peak, double centre, const std::vector< double > &xVec, const std::vector< double > &yVec, double fwhmVariation)
	Update width of a peak. More...

size_t	updateSpectrumFunction (API::CompositeFunction &spectrum, const std::string &peakShape, const FunctionValues &centresAndIntensities, size_t iFirst, const std::vector< double > &xVec, const std::vector< double > &yVec, double fwhmVariation, double defaultFWHM, bool fixAllPeaks)
	Update the peaks parameters after recalculationof the crystal field. More...

Function Documentation

◆ buildSpectrumFunction()

size_t Mantid::CurveFitting::Functions::CrystalFieldUtils::buildSpectrumFunction	(	API::CompositeFunction &	spectrum,
		const std::string &	peakShape,
		const API::FunctionValues &	centresAndIntensities,
		const std::vector< double > &	xVec,
		const std::vector< double > &	yVec,
		double	fwhmVariation,
		double	defaultFWHM,
		size_t	nRequiredPeaks,
		bool	fixAllPeaks
	)

Utility functions to help set up peak functions in a Crystal Field spectrum.

Populates a spectrum with peaks of type given by peakShape argument.

Parameters

spectrum	:: A composite function that is a collection of peaks.
peakShape	:: A shape of each peak as a name of an IPeakFunction.
centresAndIntensities	:: A FunctionValues object containing centres and intensities for the peaks. First nPeaks calculated values are the centres and the following nPeaks values are the intensities.
xVec	:: x-values of a tabulated width function.
yVec	:: y-values of a tabulated width function.
fwhmVariation	:: A variation in the peak width allowed in a fit.
defaultFWHM	:: A default value for the FWHM to use if xVec and yVec are empty.
nRequiredPeaks	:: A number of peaks required to be created.
fixAllPeaks	:: If true fix all peak parameters

Returns: :: The number of peaks that will be actually fitted.

Definition at line 173 of file CrystalFieldPeakUtils.cpp.

References Mantid::API::CompositeFunction::addFunction(), calculateMaxNPeaks(), calculateNPeaks(), createPeak(), and Mantid::API::FunctionValues::getCalculated().

Referenced by Mantid::CurveFitting::Functions::CrystalFieldFunction::buildMultiSiteSingleSpectrum(), Mantid::CurveFitting::Functions::CrystalFieldFunction::buildSingleSiteSingleSpectrum(), Mantid::CurveFitting::Functions::CrystalFieldMultiSpectrum::buildSpectrum(), Mantid::CurveFitting::Functions::CrystalFieldFunction::buildSpectrum(), and Mantid::CurveFitting::Functions::CrystalFieldSpectrum::buildTargetFunction().

◆ calculateMaxNPeaks()

size_t Mantid::CurveFitting::Functions::CrystalFieldUtils::calculateMaxNPeaks ( size_t nPeaks )

Calculate the maximum number of peaks a spectrum can have.

Definition at line 87 of file CrystalFieldPeakUtils.cpp.

Referenced by buildSpectrumFunction(), and updateSpectrumFunction().

◆ calculateNPeaks()

size_t Mantid::CurveFitting::Functions::CrystalFieldUtils::calculateNPeaks ( const API::FunctionValues & centresAndIntensities )

Calculate the number of visible peaks.

Definition at line 84 of file CrystalFieldPeakUtils.cpp.

References Mantid::API::FunctionValues::size().

Referenced by Mantid::CurveFitting::Functions::CrystalFieldMultiSpectrum::buildSpectrum(), buildSpectrumFunction(), updateSpectrumFunction(), and Mantid::CurveFitting::Functions::CrystalFieldSpectrum::updateTargetFunction().

◆ calculateWidth()

double Mantid::CurveFitting::Functions::CrystalFieldUtils::calculateWidth	(	double	x,
		const std::vector< double > &	xVec,
		const std::vector< double > &	yVec
	)

Calculate the width of a peak cenrted at x using an interpolated value of a function tabulated at xVec points.

Parameters

x	:: Peak centre.
xVec	:: x-values of a tabulated width function.
yVec	:: y-values of a tabulated width function.

Definition at line 28 of file CrystalFieldPeakUtils.cpp.

References Mantid::Geometry::x.

Referenced by setPeakWidth(), and updatePeakWidth().

◆ createPeak()

API::IPeakFunction_sptr Mantid::CurveFitting::Functions::CrystalFieldUtils::createPeak	(	const std::string &	peakShape,
		double	centre,
		double	intensity,
		const std::vector< double > &	xVec,
		const std::vector< double > &	yVec,
		double	fwhmVariation,
		double	defaultFWHM,
		bool	isGood,
		bool	fixAllPeaks
	)

Create a single peak.

Parameters

peakShape	:: A shape of the of created peak as a name of an IPeakFunction.
centre	:: Peak centre.
intensity	:: Integrated intensity of the peak.
xVec	:: x-values of a tabulated width function.
yVec	:: y-values of a tabulated width function.
fwhmVariation	:: A variation in the peak width allowed in a fit.
defaultFWHM	:: A default value for the FWHM to use if xVec and yVec are empty.
isGood	:: If the peak good and may have free fitting parameters.
fixAllPeaks	:: If true all parameters should be fixed.

Definition at line 134 of file CrystalFieldPeakUtils.cpp.

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

Referenced by buildSpectrumFunction(), and updateSpectrumFunction().

◆ ignorePeak()

void Mantid::CurveFitting::Functions::CrystalFieldUtils::ignorePeak	(	API::IPeakFunction &	peak,
		double	fwhm
	)

inline

Set peak's properties such that it was invisible in the spectrum.

Parameters

peak	:: A peak function to set.
fwhm	:: A width value to pass to the peak.

Definition at line 92 of file CrystalFieldPeakUtils.cpp.

References Mantid::API::IFunction::fixAll(), Mantid::API::IPeakFunction::setFwhm(), and Mantid::API::IFunctionWithLocation::setHeight().

Referenced by createPeak(), setPeakWidth(), and updatePeakWidth().

◆ setPeakWidth()

void Mantid::CurveFitting::Functions::CrystalFieldUtils::setPeakWidth	(	API::IPeakFunction &	peak,
		double	centre,
		const std::vector< double > &	xVec,
		const std::vector< double > &	yVec,
		double	fwhmVariation,
		double	defaultFWHM,
		bool	useDefaultFWHM
	)

Set the width of a peak.

Parameters

peak	:: A peak function to set width to.
centre	:: Peak centre.
xVec	:: x-values of a tabulated width function.
yVec	:: y-values of a tabulated width function.
fwhmVariation	:: A variation in the peak width allowed in a fit.
defaultFWHM	:: A default value for the FWHM to use if xVec and yVec are empty.
useDefaultFWHM	:: If true always use defaultFWHM for the width.

Definition at line 107 of file CrystalFieldPeakUtils.cpp.

References calculateWidth(), ignorePeak(), Mantid::API::IPeakFunction::setFwhm(), and setWidthConstraint().

Referenced by createPeak().

◆ setWidthConstraint()

void Mantid::CurveFitting::Functions::CrystalFieldUtils::setWidthConstraint	(	API::IPeakFunction &	peak,
		double	fwhm,
		double	fwhmVariation
	)

Set a boundary constraint on the appropriate parameter of the peak.

Parameters

peak	:: A peak function.
fwhm	:: A width of the peak.
fwhmVariation	:: A value by which the with can vary on both sides.

Definition at line 47 of file CrystalFieldPeakUtils.cpp.

References Mantid::API::IFunction::addConstraint(), Mantid::API::IFunction::fixParameter(), Mantid::API::IFunction::name(), and Mantid::API::IFunction::removeConstraint().

Referenced by setPeakWidth(), and updatePeakWidth().

◆ updatePeak()

void Mantid::CurveFitting::Functions::CrystalFieldUtils::updatePeak	(	API::IPeakFunction &	peak,
		double	centre,
		double	intensity,
		const std::vector< double > &	xVec,
		const std::vector< double > &	yVec,
		double	fwhmVariation,
		bool	isGood,
		bool	fixAllPeaks
	)

Update a single peak.

Parameters

peak	:: A peak to update.
centre	:: New peak centre.
intensity	:: New integrated intensity.
xVec	:: x-values of a tabulated width function.
yVec	:: y-values of a tabulated width function.
fwhmVariation	:: A variation in the peak width allowed in a fit.
isGood	:: If the peak good and may have free fitting parameters.
fixAllPeaks	:: If true all parameters should be fixed.

Definition at line 226 of file CrystalFieldPeakUtils.cpp.

References Mantid::API::IFunction::fixAll(), Mantid::API::IFunctionWithLocation::fixCentre(), Mantid::API::IPeakFunction::fixIntensity(), Mantid::API::IFunctionWithLocation::setCentre(), Mantid::API::IFunctionWithLocation::setHeight(), Mantid::API::IPeakFunction::setIntensity(), Mantid::API::IFunction::unfixAllDefault(), Mantid::API::IPeakFunction::unfixIntensity(), and updatePeakWidth().

Referenced by updateSpectrumFunction().

◆ updatePeakWidth()

void Mantid::CurveFitting::Functions::CrystalFieldUtils::updatePeakWidth	(	API::IPeakFunction &	peak,
		double	centre,
		const std::vector< double > &	xVec,
		const std::vector< double > &	yVec,
		double	fwhmVariation
	)

Update width of a peak.

Parameters

peak	:: A peak to update.
centre	:: Peak centre.
xVec	:: x-values of a tabulated width function.
yVec	:: y-values of a tabulated width function.
fwhmVariation	:: A variation in the peak width allowed in a fit.

Definition at line 202 of file CrystalFieldPeakUtils.cpp.

References calculateWidth(), fabs, Mantid::API::IPeakFunction::fwhm(), ignorePeak(), Mantid::API::IPeakFunction::setFwhm(), and setWidthConstraint().

Referenced by updatePeak().

◆ updateSpectrumFunction()

size_t Mantid::CurveFitting::Functions::CrystalFieldUtils::updateSpectrumFunction	(	API::CompositeFunction &	spectrum,
		const std::string &	peakShape,
		const FunctionValues &	centresAndIntensities,
		size_t	iFirst,
		const std::vector< double > &	xVec,
		const std::vector< double > &	yVec,
		double	fwhmVariation,
		double	defaultFWHM,
		bool	fixAllPeaks
	)

Update the peaks parameters after recalculationof the crystal field.

Parameters

spectrum	:: A composite function containings the peaks to update. May contain other functions (background) fix indices < iFirst.
peakShape	:: A shape of each peak as a name of an IPeakFunction.
centresAndIntensities	:: A FunctionValues object containing centres and intensities for the peaks. First nPeaks calculated values are the centres and the following nPeaks values are the intensities.
iFirst	:: The first index in the composite function (spectrum) at which the peaks begin.
xVec	:: x-values of a tabulated width function.
yVec	:: y-values of a tabulated width function.
fwhmVariation	:: A variation in the peak width allowed in a fit.
defaultFWHM	:: A default value for the FWHM to use if xVec and yVec are empty.
fixAllPeaks	:: If true fix all peak parameters

Returns: :: The new number of fitted peaks.

Definition at line 264 of file CrystalFieldPeakUtils.cpp.

References Mantid::API::CompositeFunction::addFunction(), calculateMaxNPeaks(), calculateNPeaks(), createPeak(), Mantid::API::IPeakFunction::fwhm(), Mantid::API::FunctionValues::getCalculated(), Mantid::API::CompositeFunction::getFunction(), Mantid::API::CompositeFunction::nFunctions(), and updatePeak().

Referenced by Mantid::CurveFitting::Functions::CrystalFieldFunction::updateMultiSiteSingleSpectrum(), Mantid::CurveFitting::Functions::CrystalFieldFunction::updateSingleSiteSingleSpectrum(), Mantid::CurveFitting::Functions::CrystalFieldMultiSpectrum::updateSpectrum(), Mantid::CurveFitting::Functions::CrystalFieldFunction::updateSpectrum(), and Mantid::CurveFitting::Functions::CrystalFieldSpectrum::updateTargetFunction().