ThermalNeutronBk2BkExpConvPVoigt : Back-to-back exponential convoluted with pseudo Voigt for thermal neutron and epithermal neutron TOF. More...

#include <ThermalNeutronBk2BkExpConvPVoigt.h>

Inheritance diagram for Mantid::CurveFitting::Functions::ThermalNeutronBk2BkExpConvPVoigt:

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

const std::string	category () const override
	The categories the Fit function belong to. More...

void	function (const FunctionDomain &domain, FunctionValues &values) const override
	Set peak's height. More...

void	function (std::vector< double > &out, const std::vector< double > &xValues) const override
	Function (local) of the vector version. More...

void	function1D (double out, const double xValues, const size_t nData) const override
	Function you want to fit to. More...

double	getPeakParameter (const std::string &) override
	Overwrite IPeakFunction base class methods. More...

std::string	name () const override
	Overwrite IFunction base class methods. 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
	Core function to calcualte peak values for whole region. More...

	ThermalNeutronBk2BkExpConvPVoigt ()
	Constructor. More...

Public Member Functions inherited from Mantid::API::IPowderDiffPeakFunction
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...

Private Member Functions
void	calHandEta (double sigma2, double gamma, double &H, double &eta) const
	Calcualte H and Eta. More...

double	calOmega (const double x, const double eta, const double N, const double alpha, const double beta, const double H, const double sigma2, const double invert_sqrt2sigma, const bool explicitoutput=false) const
	Calculate peak profile I(TOF) = Omega(TOF) More...

double	calPeakCenter () const
	Calculate peak center. More...

void	functionDeriv (const API::FunctionDomain &domain, API::Jacobian &jacobian) override
	Derivative. More...

virtual void	functionDerivLocal (API::Jacobian out, const double xValues, const size_t nData)
	Derivative. More...

void	functionLocal (double out, const double xValues, const size_t nData) const
	Fuction local. More...

void	init () override
	Overwrite IFunction base class method, which declare function parameters. More...

void	interruption_point () const
	Override setting a new value to the. More...

Private Attributes
double	m_Alpha
	Set 2 functions to be hidden from client. More...

double	m_Beta

bool	m_cancel
	Set to true to stop execution. More...

bool	m_dspaceCalculated
	Flag to show whether the unit cell has been calcualted. More...

double	m_eta
	FWHM. More...

double	m_Gamma

double	m_N

bool	m_parallelException
	Set if an exception is thrown, and not caught, within a parallel region. More...

double	m_Sigma2

Static Private Attributes
static int	s_peakRadius = 5
	Default value for the peak radius. 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
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...

Protected Attributes inherited from Mantid::API::IPowderDiffPeakFunction
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 inherited from Mantid::API::IPowderDiffPeakFunction
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...

Detailed Description

ThermalNeutronBk2BkExpConvPVoigt : Back-to-back exponential convoluted with pseudo Voigt for thermal neutron and epithermal neutron TOF.

It will involve the calculation from peak's miller indices

Definition at line 26 of file ThermalNeutronBk2BkExpConvPVoigt.h.

Constructor & Destructor Documentation

◆ ThermalNeutronBk2BkExpConvPVoigt()

Mantid::CurveFitting::Functions::ThermalNeutronBk2BkExpConvPVoigt::ThermalNeutronBk2BkExpConvPVoigt ( )

Constructor.

Definition at line 41 of file ThermalNeutronBk2BkExpConvPVoigt.cpp.

Member Function Documentation

◆ calculateParameters()

void Mantid::CurveFitting::Functions::ThermalNeutronBk2BkExpConvPVoigt::calculateParameters ( bool explicitoutput ) const

overridevirtual

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

Calculate peak parameters (fundamential Back-to-back PV),including alpha, beta, sigma^2, eta, H.

Implements Mantid::API::IPowderDiffPeakFunction.

Definition at line 213 of file ThermalNeutronBk2BkExpConvPVoigt.cpp.

Referenced by function(), functionLocal(), Mantid::CurveFitting::Algorithms::FitPowderDiffPeaks::genPeak(), and getPeakParameter().

◆ calHandEta()

void Mantid::CurveFitting::Functions::ThermalNeutronBk2BkExpConvPVoigt::calHandEta	(	double	sigma2,
		double	gamma,
		double &	H,
		double &	eta
	)		const

private

Calcualte H and Eta.

Get the center of the peak.

double ThermalNeutronBk2BkExpConvPVoigt::centre()const { if (m_newValueSet) calculateParameters(false);

return m_centre; } Set peak height

void ThermalNeutronBk2BkExpConvPVoigt::setHeight(const double h) { setParameter(HEIGHTINDEX, h);

return; } Get peak's height double ThermalNeutronBk2BkExpConvPVoigt::height() const { double height = this->getParameter(HEIGHTINDEX); return height; } Get peak's FWHM

double ThermalNeutronBk2BkExpConvPVoigt::fwhm() const { if (m_newValueSet) calculateParameters(false);

return m_fwhm; } Calcualte H and eta for the peak

Definition at line 471 of file ThermalNeutronBk2BkExpConvPVoigt.cpp.

References Mantid::API::IFunction1D::g_log, and Mantid::Kernel::Logger::warning().

Referenced by calculateParameters().

◆ calOmega()

double Mantid::CurveFitting::Functions::ThermalNeutronBk2BkExpConvPVoigt::calOmega	(	const double	x,
		const double	eta,
		const double	N,
		const double	alpha,
		const double	beta,
		const double	H,
		const double	sigma2,
		const double	invert_sqrt2sigma,
		const bool	explicitoutput = `false`
	)		const

private

Calculate peak profile I(TOF) = Omega(TOF)

Calculate Omega(x) = ... ... This is the core component to calcualte peak profile.

Definition at line 494 of file ThermalNeutronBk2BkExpConvPVoigt.cpp.

References Mantid::API::E1(), fabs, Mantid::API::IFunction1D::g_log, Mantid::Kernel::Logger::warning(), Mantid::Geometry::x, Mantid::Geometry::y, and Mantid::Geometry::z.

Referenced by function(), and functionLocal().

◆ calPeakCenter()

double Mantid::CurveFitting::Functions::ThermalNeutronBk2BkExpConvPVoigt::calPeakCenter ( ) const

private

Calculate peak center.

◆ category()

const std::string Mantid::CurveFitting::Functions::ThermalNeutronBk2BkExpConvPVoigt::category ( ) const

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 32 of file ThermalNeutronBk2BkExpConvPVoigt.h.

◆ function() [1/2]

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

overridevirtual

Set peak's height.

Get peak's height

Reimplemented from Mantid::API::IPowderDiffPeakFunction.

Definition at line 47 of file IFunction1D.cpp.

◆ function() [2/2]

void Mantid::CurveFitting::Functions::ThermalNeutronBk2BkExpConvPVoigt::function	(	std::vector< double > &	out,
		const std::vector< double > &	xValues
	)		const

overridevirtual

Function (local) of the vector version.

Parameters

out	The calculated peak intensities. This is assume to been initialized to the correct length with a value of zero everywhere.
xValues	The x-values to evaluate the peak at.

Implements Mantid::API::IPowderDiffPeakFunction.

Definition at line 384 of file ThermalNeutronBk2BkExpConvPVoigt.cpp.

References calculateParameters(), calOmega(), Mantid::API::IFunction1D::g_log, Mantid::API::ParamFunction::getParameter(), m_Alpha, m_Beta, Mantid::API::IPowderDiffPeakFunction::m_centre, m_eta, Mantid::API::IPowderDiffPeakFunction::m_fwhm, Mantid::API::IPowderDiffPeakFunction::m_hasNewParameterValue, m_N, m_Sigma2, Mantid::Kernel::Logger::notice(), and PEAKRANGE.

◆ function1D()

void Mantid::CurveFitting::Functions::ThermalNeutronBk2BkExpConvPVoigt::function1D	(	double *	out,
		const double *	xValues,
		const size_t	nData
	)		const

overridevirtual

Function you want to fit to.

This is called during long-running operations, and check if the algorithm has requested that it be cancelled.

void ThermalNeutronBk2BkExpConvPVoigt::interruption_point() const { only throw exceptions if the code is not multi threaded otherwise you contravene the OpenMP standard that defines that all loops must complete, and no exception can leave an OpenMP section openmp cancel handling is performed using the ??, ?? and ?? macros in each algrothim IF_NOT_PARALLEL if (m_cancel) throw Algorithm::CancelException(); } Implementation of complex integral E_1 std::complex<double> E1X(std::complex<double> z) {

std::complex<double> exp_e1;

double rz = real(z); double az = abs(z);

if (fabs(az) < 1.0E-8) { If z = 0, then the result is infinity... diverge! complex<double> r(1.0E300, 0.0); exp_e1 = r; } else if (az <= 10.0 || (rz < 0.0 && az < 20.0)) { Some interesting region, equal to integrate to infinity, converged

complex<double> r(1.0, 0.0);
exp_e1 = r;
complex<double> cr = r;

for (size_t k = 1; k <= 150; ++k)
{
  double dk = double(k);
  cr = -cr * dk * z / ( (dk+1.0)*(dk+1.0) );
  exp_e1 += cr;
  if (abs(cr) < abs(exp_e1)*1.0E-15)
  {

cr is converged to zero break; } } // ENDFOR k

const double el = 0.5772156649015328; exp_e1 = -el - log(z) + (z*exp_e1); } else { Rest of the region complex<double> ct0(0.0, 0.0); for (int k = 120; k > 0; –k) { complex<double> dk(double(k), 0.0); ct0 = dk / (10.0 + dk / (z + ct0)); } // ENDFOR k

exp_e1 = 1.0 / (z + ct0); exp_e1 = exp_e1 * exp(-z); if (rz < 0.0 && fabs(imag(z)) < 1.0E-10 ) { complex<double> u(0.0, 1.0); exp_e1 = exp_e1 - (M_PI * u); } }

return exp_e1; } (Migrated from IPeakFunction) 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

Parameters

out	:: Output function values
xValues	:: X values for data points
nData	:: Number of data points

Implements Mantid::API::IFunction1D.

Definition at line 673 of file ThermalNeutronBk2BkExpConvPVoigt.cpp.

References Mantid::API::IPowderDiffPeakFunction::centre(), fabs, functionLocal(), Mantid::API::IPowderDiffPeakFunction::fwhm(), n, and s_peakRadius.

◆ functionDeriv()

void Mantid::CurveFitting::Functions::ThermalNeutronBk2BkExpConvPVoigt::functionDeriv	(	const API::FunctionDomain &	domain,
		API::Jacobian &	jacobian
	)

overrideprivatevirtual

Derivative.

Calculate derivative of this peak function.

Reimplemented from Mantid::API::IFunction1D.

Definition at line 423 of file ThermalNeutronBk2BkExpConvPVoigt.cpp.

References Mantid::API::IFunction::calNumericalDeriv().

◆ functionDerivLocal()

void Mantid::CurveFitting::Functions::ThermalNeutronBk2BkExpConvPVoigt::functionDerivLocal	(	API::Jacobian *	out,
		const double *	xValues,
		const size_t	nData
	)

privatevirtual

Derivative.

Disabled derivative.

Definition at line 416 of file ThermalNeutronBk2BkExpConvPVoigt.cpp.

◆ functionLocal()

void Mantid::CurveFitting::Functions::ThermalNeutronBk2BkExpConvPVoigt::functionLocal	(	double *	out,
		const double *	xValues,
		const size_t	nData
	)		const

private

Fuction local.

Override function1D.

Definition at line 316 of file ThermalNeutronBk2BkExpConvPVoigt.cpp.

References calculateParameters(), calOmega(), fabs, Mantid::API::ParamFunction::getParameter(), Mantid::API::IPowderDiffPeakFunction::height(), m_Alpha, m_Beta, Mantid::API::IPowderDiffPeakFunction::m_centre, m_eta, Mantid::API::IPowderDiffPeakFunction::m_fwhm, Mantid::API::IPowderDiffPeakFunction::m_hasNewParameterValue, m_N, m_Sigma2, and PEAKRANGE.

Referenced by function1D().

◆ getPeakParameter()

double Mantid::CurveFitting::Functions::ThermalNeutronBk2BkExpConvPVoigt::getPeakParameter ( const std::string & paramname )

overridevirtual

Overwrite IPeakFunction base class methods.

Set Miller Indices for this peak void ThermalNeutronBk2BkExpConvPVoigt::setMillerIndex(int h, int k, int l) { Check validity and set flag if (mHKLSet) { Throw exception if tried to reset the miller index stringstream errss; errss << "ThermalNeutronBk2BkExpConvPVoigt Peak cannot have (HKL) reset."; g_log.error(errss.str()); throw runtime_error(errss.str()); } else { Set flag mHKLSet = true; }.

Set Miller Indicies Get Miller Index from this peak Get peak parameters

Set value mH = static_cast<int>(h); mK = static_cast<int>(k); mL = static_cast<int>(l);

Check value valid or not if (mH*mH + mK*mK + mL*mL < 1.0E-8) { stringstream errmsg; errmsg << "H = K = L = 0 is not allowed"; g_log.error(errmsg.str()); throw std::invalid_argument(errmsg.str()); }

return; } Get Miller Index from this peak void ThermalNeutronBk2BkExpConvPVoigt::getMillerIndex(int& h, int &k, int &l) { h = static_cast<int>(mH); k = static_cast<int>(mK); l = static_cast<int>(mL);

return; } Get peak parameters stored locally Get some internal parameters values including (a) Alpha, (b) Beta, (c) Gamma, (d) Sigma2 Exception: if the peak profile parameter is not in this peak, then return an Empty_DBL

Implements Mantid::API::IPowderDiffPeakFunction.

Definition at line 172 of file ThermalNeutronBk2BkExpConvPVoigt.cpp.

References calculateParameters(), m_Alpha, m_Beta, Mantid::API::IPowderDiffPeakFunction::m_centre, Mantid::API::IPowderDiffPeakFunction::m_dcentre, m_eta, Mantid::API::IPowderDiffPeakFunction::m_fwhm, m_Gamma, Mantid::API::IPowderDiffPeakFunction::m_hasNewParameterValue, m_Sigma2, and name().

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

◆ init()

void Mantid::CurveFitting::Functions::ThermalNeutronBk2BkExpConvPVoigt::init ( )

overrideprivatevirtual

Overwrite IFunction base class method, which declare function parameters.

Define the fittable parameters Notice that Sig0, Sig1 and Sig2 are NOT the squared value recorded in Fullprof.

Reimplemented from Mantid::API::IFunction.

Definition at line 52 of file ThermalNeutronBk2BkExpConvPVoigt.cpp.

References Mantid::API::ParamFunction::declareParameter(), Mantid::API::IPowderDiffPeakFunction::HEIGHTINDEX, Mantid::API::IPowderDiffPeakFunction::LATTICEINDEX, Mantid::API::IPowderDiffPeakFunction::m_cellParamValueChanged, and Mantid::API::IPowderDiffPeakFunction::m_unitCellSize.

◆ interruption_point()

void Mantid::CurveFitting::Functions::ThermalNeutronBk2BkExpConvPVoigt::interruption_point ( ) const

private

Override setting a new value to the.

◆ name()

std::string Mantid::CurveFitting::Functions::ThermalNeutronBk2BkExpConvPVoigt::name ( ) const

inlineoverridevirtual

Overwrite IFunction base class methods.

Implements Mantid::API::IFunction.

Definition at line 31 of file ThermalNeutronBk2BkExpConvPVoigt.h.

Referenced by getPeakParameter(), and setParameter().

◆ setParameter() [1/2]

void Mantid::CurveFitting::Functions::ThermalNeutronBk2BkExpConvPVoigt::setParameter	(	const std::string &	name,
		const double &	value,
		bool	explicitlySet = `true`
	)