Namespaces
namespace	CrystalFieldUtils

Classes
class	Abragam
	Provide Abragam fitting function for muon scientists. More...

class	ActivationK
	Provide Activation fit function for data in Kelvin interface to IFunction. More...

class	ActivationmeV
	Provide Activation fit function for data in meV interface to IFunction. More...

class	AsymmetricPearsonVII
	Provides an implementation of the asymmetric PearsonVII function (sometimes it is also referred to as the split-PearsonVII function). More...

class	BackgroundFunction
	A background function. More...

class	BackToBackExponential
	Provide BackToBackExponential peak shape function interface to IPeakFunction. More...

class	BivariateNormal
	Provide peak shape function interface a Peak shape on one time slice of a RectangularDetector. More...

class	Bk2BkExpConvPV
	Bk2BkExpConvPV : Peak profile as tback-to-back exponential convoluted with pseudo-Voigt. More...

class	BSpline
	A wrapper around Eigen functions implementing a B-spline. More...

class	ChebfunBase
	The ChebfunBase class provides a base for function approximation with Chebyshev polynomials. More...

class	Chebyshev
	Implements Chebyshev polynomial expansion. More...

class	ChudleyElliotSQE
	Chudley-Elliots jump diffusion model. More...

class	ComptonPeakProfile
	This implements a resolution function for fitting a single mass in a compton scattering spectrum. More...

class	ComptonProfile
	This class serves as a base-class for ComptonProfile type functions. More...

class	ComptonScatteringCountRate
	Implements a specialized function that encapsulates the combination of ComptonProfile functions that give the Neutron count rate. More...

class	Convolution
	Performes convolution of two functions. More...

class	ConvTempCorrection
	Temperature correction used in the convolution fitting tab within the IDA GUI. More...

class	CriticalPeakRelaxationRate
	Provide Critical peak of relaxation rate for fitting interface to IFunction. More...

class	CrystalFieldControl
	A function that controls creation of the source of CrystalFieldFunction. More...

class	CrystalFieldFunction
	Calculates crystal field spectra. More...

class	CrystalFieldHeatCapacity

class	CrystalFieldHeatCapacityBase
	CrystalFieldHeatCapacity is a function that calculates the molar magnetic heat capacity (in J/K/mol) due to the splitting of electronic energy levels due to the crystal field. More...

class	CrystalFieldHeatCapacityCalculation

class	CrystalFieldMagnetisation

class	CrystalFieldMagnetisationBase
	CrystalFieldMagnetisation is a function that calculates the induced magnetic moment (in bohr magnetons per ion, Am^2 or erg/Gauss) as a function of applied external magnetic field (in Tesla or Gauss), for a particular crystal field splitting. More...

class	CrystalFieldMagnetisationCalculation

class	CrystalFieldMoment

class	CrystalFieldMomentBase
	CrystalFieldMoment is a function that calculates the induced magnetic moment (in bohr magnetons per ion, Am^2 or erg/Gauss) at some applied external magnetic field (in Tesla or Gauss) as a function of temperature (in Kelvin) for a particular crystal field splitting. More...

class	CrystalFieldMomentCalculation

class	CrystalFieldMultiSpectrum
	Calculates crystal field spectra. More...

class	CrystalFieldPeaks
	CrystalFieldPeaks is a function that calculates crystal field peak positions and intensities. More...

class	CrystalFieldPeaksBase
	CrystalFieldPeaks is a function that calculates crystal field peak positions and intensities. More...

class	CrystalFieldPeaksBaseImpl

class	CrystalFieldPhysPropControl

class	CrystalFieldSpectrum
	Calculates crystal field spectrum. More...

class	CrystalFieldSpectrumControl

class	CrystalFieldSusceptibility

class	CrystalFieldSusceptibilityBase
	CrystalFieldSusceptibility is a function that calculates the molar magnetic susceptibility (in cm^3/mol or m^3/mol) due to the crystalline electric field. More...

class	CrystalFieldSusceptibilityCalculation

class	CubicSpline
	A wrapper around GSL functions implementing cubic spline interpolation. More...

class	DecoupAsymPowderMagLong
	Provide Decoupling of asymmetry in the ordered state of a powdered magnet for fitting function interface to IFunction. More...

class	DecoupAsymPowderMagRot
	Provide Decoupling of asymmetry in the ordered state of a powdered magnet for fitting function interface to IFunction. More...

class	DeltaFunction
	Delta function. More...

class	DiffRotDiscreteCircle

class	DiffSphere

class	DynamicKuboToyabe
	Provide Dynamic Kubo Toyabe function interface to IFunction1D for muon scientists. More...

class	ElasticDiffRotDiscreteCircle

class	ElasticDiffSphere
	Elastic part of the DiffSphere function. More...

class	ElasticIsoRotDiff
	Elastic part of the DiffSphere function. More...

class	EndErfc
	Provide Errore function erfc()for calibrating the end of a tube. More...

class	ExpDecay
	Provide exponential decay function: h*exp(-(x-c)/t) More...

class	ExpDecayMuon
	Provide exponential decay function: h*exp(-lambda.x) More...

class	ExpDecayOsc
	Provide oscillating exponential decay function: hexp(-lambda.x)(cos(2pifx+phi)) More...

class	FickDiffusionSQE
	Fick's law for diffusion. More...

class	FlatBackground
	FlatBackground : TODO: DESCRIPTION. More...

class	FullprofPolynomial
	FullprofPolynomial : Polynomial background defined in Fullprof. More...

class	FunctionQDepends
	This is a specialization of IFunction1D for functions having the magnitude of the momentum transfer (Q) as attribute. More...

class	GausDecay
	Provide gaussian decay function: A*exp(-(sigma.x)^2)) More...

class	GausOsc
	Provide gaussian decay function: A*exp(-(sigma.x)^2)) More...

class	Gaussian
	Provide gaussian peak shape function interface to IPeakFunction. More...

class	GaussianComptonProfile
	Implements a function to calculate the Compton profile of a nucleus using a Gaussian approximation convoluted with an instrument resolution function that is approximated by a Voigt function. More...

class	GramCharlier
	Implements a Gram-Charlier A series expansion. More...

class	GramCharlierComptonProfile
	Implements a function to calculate the Compton profile of a nucleus using a Gram-Charlier approximation convoluted with an instrument resolution function that is approximated by a Voigt function. More...

class	HallRossSQE
	Hall-Ross jump diffusion model. More...

class	IkedaCarpenterPV
	Provide Ikeda-Carpenter-pseudo-Voigt peak shape function interface to IPeakFunction. More...

class	InelasticDiffRotDiscreteCircle

class	InelasticDiffSphere
	Inelastic part of the DiffSphere function. More...

class	InelasticIsoRotDiff
	Inelastic part of the IsoRotDiff function. More...

class	IsoRotDiff

class	Keren
	Keren : Keren fitting function for muon scientists. More...

class	LinearBackground
	Provide linear function interface to IFunction. More...

struct	linearJ
	simple structure to hold a linear interpolation of factor J around its numerical divergence point More...

class	LogNormal
	Provide Log Normal function: hexp(-(log(x)-t)^2 / (2b^2) )/x. More...

class	Lorentzian
	Provide lorentzian peak shape function interface to IPeakFunction. More...

class	MagneticOrderParameter
	Provide Magnetic Order Paramtere fit function interface to IFunction. More...

class	MultivariateGaussianComptonProfile

class	MuonFInteraction
	Provide Muon F Interaction fitting function. More...

class	MuoniumDecouplingCurve
	Provide Muonium-style decoupling curve function interface to IFunction. More...

class	NeutronBk2BkExpConvPVoigt
	NeutronBk2BkExpConvPVoigt : Back-to-back exponential function convoluted with pseudo-voigt for epithermal neutron TOF. More...

class	PawleyFunction
	The Pawley approach to obtain lattice parameters from a powder diffractogram works by placing peak profiles at d-values (which result from the lattice parameters and the Miller indices of each peak) and fitting the total profile to the recorded diffractogram. More...

class	PawleyParameterFunction
	This function is used internally by PawleyFunction to hold the unit cell parameters as well as the ZeroShift parameter. More...

class	PeakParameterFunction
	PeakParameterFunction : More...

class	Polynomial
	Polynomial : N-th polynomial background function. More...

class	PowerLaw
	Provide Power Law function interface to IFunction. More...

class	ProcessBackground
	ProcessBackground : Process background obtained from LeBailFit. More...

class	ProductFunction
	Allow user to create a fit function which is the product of two or more other fit functions. More...

class	ProductLinearExp
	ProductLinearExp : Function that evauates the product of an exponential and linear function. More...

class	ProductQuadraticExp
	ProductQuadraticExp : Function that evauates the product of an exponential and quadratic function. More...

class	PseudoVoigt
	PseudoVoigt. More...

class	Quadratic
	Provide quadratic function interface to IFunction. More...

class	ReflectivityMulf
	ReflectivityMulf : Calculate the ReflectivityMulf from a simple layer model. More...

class	RemovePeaks

class	Resolution
	Resolution function. More...

struct	ResolutionParams
	Simple data structure to store resolution parameter values It avoids some functions taking a huge number of arguments. More...

class	SimpleChebfun
	SimpleChebfun : approximates smooth 1d functions and provides methods to manipulate them. More...

class	SmoothTransition
	Provide Smooth Transition function interface to IFunction. More...

class	StaticKuboToyabe
	Provide static Kubo Toyabe fitting function. More...

class	StaticKuboToyabeTimesExpDecay
	StaticKuboToyabeTimesExpDecay fitting function. More...

class	StaticKuboToyabeTimesGausDecay
	StaticKuboToyabeTimesGausDecay fitting function. More...

class	StaticKuboToyabeTimesStretchExp
	StaticKuboToyabeTimesStretchExp fitting function. More...

class	StretchExp
	Provide Streteched Exponential fitting function: h*exp(-(x/t)^b ) More...

class	StretchExpMuon
	Provide stetch exponential function for Muon scientists. More...

class	TabulatedFunction
	A function which takes its values from a file or a workspace. More...

class	TeixeiraWaterSQE
	Teixeira's model to describe the translational diffusion of water. More...

class	ThermalNeutronBk2BkExpAlpha
	ThermalNeutronBk2BkExpAlpha : Function to calculate Alpha of Bk2Bk Exponential function from Thermal Neutron Function's Alph0, Alph1, Alph0t, Alph1t, Dtt1, and etc. More...

class	ThermalNeutronBk2BkExpBeta
	ThermalNeutronBk2BkExpBETA : Function to calculate Beta of Bk2Bk Exponential function from Thermal Neutron Function's beta0, Alph1, Alph0t, Alph1t, Dtt1, and etc. More...

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

class	ThermalNeutronBk2BkExpSigma
	ThermalNeutronBk2BkExpSIGMA : Function to calculate Sigma of Bk2Bk Exponential function from Thermal Neutron Function's Sig0, Sig1, Sig2, Width and etc. More...

class	ThermalNeutronDtoTOFFunction
	ThermalNeutronDtoTOFFunction : TODO: DESCRIPTION. More...

class	UserFunction
	A user defined function. More...

class	UserFunction1D
	Deprecation notice: instead of using this algorithm please use the Fit algorithm where the Function parameter of this algorithm is used to specified the fitting function. More...

class	VesuvioResolution
	Calculate the resolution from a workspace of Vesuvio data using the mass & instrument definition. More...

class	Voigt
	Implements an analytical approximation to the Voigt function. More...

struct	xnlc
	structure to hold info on Volino's coefficients More...

Typedefs
using	BackgroundFunction_sptr = std::shared_ptr< BackgroundFunction >

using	BackToBackExponential_sptr = std::shared_ptr< BackToBackExponential >

using	Bk2BkExpConvPV_sptr = std::shared_ptr< Bk2BkExpConvPV >

using	ChebfunBase_sptr = std::shared_ptr< ChebfunBase >

using	ChebfunFunctionType = std::function< double(double)>
	Type of the approximated function. More...

using	Chebyshev_sptr = std::shared_ptr< Chebyshev >

using	CubicSpline_const_sptr = const std::shared_ptr< CubicSpline >

using	CubicSpline_sptr = std::shared_ptr< CubicSpline >

using	FullprofPolynomial_sptr = std::shared_ptr< FullprofPolynomial >

using	PawleyFunction_sptr = std::shared_ptr< PawleyFunction >

using	PawleyParameterFunction_sptr = std::shared_ptr< PawleyParameterFunction >

using	Polynomial_sptr = std::shared_ptr< Polynomial >

using	ReflectivityMulf_sptr = std::shared_ptr< ReflectivityMulf >

typedef Eigen::Spline< double, 1, Eigen::Dynamic >	Spline1D

using	ThermalNeutronBk2BkExpAlpha_sptr = std::shared_ptr< ThermalNeutronBk2BkExpAlpha >

using	ThermalNeutronBk2BkExpBeta_sptr = std::shared_ptr< ThermalNeutronBk2BkExpBeta >

using	ThermalNeutronBk2BkExpConvPVoigt_sptr = std::shared_ptr< ThermalNeutronBk2BkExpConvPVoigt >
	Shared pointer to ThermalNeutronBk2BkExpConvPVoigt peak/function. More...

using	ThermalNeutronBk2BkExpSigma_sptr = std::shared_ptr< ThermalNeutronBk2BkExpSigma >

using	ThermalNeutronDtoTOFFunction_sptr = std::shared_ptr< ThermalNeutronDtoTOFFunction >

Functions
void MANTID_CURVEFITTING_DLL	calculateEigensystem (DoubleFortranVector &eigenvalues, ComplexFortranMatrix &eigenvectors, ComplexFortranMatrix &hamiltonian, ComplexFortranMatrix &hzeeman, int nre, const DoubleFortranVector &bmol, const DoubleFortranVector &bext, const ComplexFortranMatrix &bkq, double alpha_euler, double beta_euler, double gamma_euler)
	Calculate eigenvalues and eigenvectors of the crystal field hamiltonian. More...

void MANTID_CURVEFITTING_DLL	calculateEigensystem (DoubleFortranVector &eigenvalues, ComplexFortranMatrix &eigenvectors, ComplexFortranMatrix &hamiltonian, int nre, const DoubleFortranVector &bmol, const DoubleFortranVector &bext, const ComplexFortranMatrix &bkq, double alpha_euler=0.0, double beta_euler=0.0, double gamma_euler=0.0)

void MANTID_CURVEFITTING_DLL	calculateExcitations (const DoubleFortranVector &e_energies, const DoubleFortranMatrix &i_energies, double de, double di, DoubleFortranVector &e_excitations, DoubleFortranVector &i_excitations)
	Calculate the excitations (transition energies) and their intensities. More...

void MANTID_CURVEFITTING_DLL	calculateIntensities (int nre, const DoubleFortranVector &energies, const ComplexFortranMatrix &wavefunctions, double temperature, double de, IntFortranVector &degeneration, DoubleFortranVector &e_energies, DoubleFortranMatrix &i_energies)
	Calculate the intensities of transitions. More...

void MANTID_CURVEFITTING_DLL	calculateMagneticMoment (const ComplexFortranMatrix &ev, const DoubleFortranVector &Hdir, const int nre, DoubleFortranVector &moment)
	Calculate the diagonal matrix elements of the magnetic moment operator in a particular eigenvector basis. More...

void MANTID_CURVEFITTING_DLL	calculateMagneticMomentMatrix (const ComplexFortranMatrix &ev, const std::vector< double > &Hdir, const int nre, ComplexFortranMatrix &mumat)
	Calculate the full magnetic moment matrix in a particular eigenvector basis. More...

void MANTID_CURVEFITTING_DLL	calculateZeemanEigensystem (DoubleFortranVector &eigenvalues, ComplexFortranMatrix &eigenvectors, const ComplexFortranMatrix &hamiltonian, int nre, const DoubleFortranVector &bext)
	Calculates the eigenvalues/vectors of a crystal field Hamiltonian in a specified external magnetic field. More...

double	calThermalNeutronTOF (double dh, double dtt1, double dtt1t, double dtt2t, double zero, double zerot, double width, double tcross)
	Calcualte TOF from d-spacing value for thermal neutron. More...

void	deg_on (const DoubleFortranVector &energy, const DoubleFortranMatrix &mat, IntFortranVector &degeneration, DoubleFortranVector &e_energies, DoubleFortranMatrix &i_energies, double de)
	Find out how many degenerated energy levels exists. More...

double	denominator_function (double offset_sq, double weight_sq, double m)

double	derivative_function (double peak_height, double offset, double weight, double m)

void	evaluateFunctionOnRange (const IFunction_sptr &function, size_t domainSize, const double *range, std::vector< double > &output)

double	f1 (const double x, const double G, const double w0)

double	HKT (const double x, const double G, const double F)

double	integral (double func(const double, const double, const double), const double a, const double b, const double g, const double w0)

bool	is1DCompositeFunction (const IFunction_sptr &function)

double	m_derivative_function (double peak_height, double offset_sq, double weight_sq, double m)

double	midpnt (double func(const double, const double, const double), const double a, const double b, const int n, const double g, const double w0)

int	no (int i, const IntFortranVector &d, int n)

void	polint (double xa[], const double ya[], int n, double x, double &y, double &dy)

double	ZFKT (const double x, const double G)

Variables
const char *	AMP_PARAM = "Intensity"

const double	STDDEV_TO_HWHM = std::sqrt(std::log(4.0))

const char *	WIDTH_PARAM = "Width"

Typedef Documentation

◆ BackgroundFunction_sptr

using Mantid::CurveFitting::Functions::BackgroundFunction_sptr = typedef std::shared_ptr<BackgroundFunction>

Definition at line 61 of file BackgroundFunction.h.

◆ BackToBackExponential_sptr

using Mantid::CurveFitting::Functions::BackToBackExponential_sptr = typedef std::shared_ptr<BackToBackExponential>

Definition at line 71 of file BackToBackExponential.h.

◆ Bk2BkExpConvPV_sptr

using Mantid::CurveFitting::Functions::Bk2BkExpConvPV_sptr = typedef std::shared_ptr<Bk2BkExpConvPV>

Definition at line 73 of file Bk2BkExpConvPV.h.

◆ ChebfunBase_sptr

using Mantid::CurveFitting::Functions::ChebfunBase_sptr = typedef std::shared_ptr<ChebfunBase>

Definition at line 174 of file ChebfunBase.h.

◆ ChebfunFunctionType

using Mantid::CurveFitting::Functions::ChebfunFunctionType = typedef std::function<double(double)>

Type of the approximated function.

Definition at line 26 of file ChebfunBase.h.

◆ Chebyshev_sptr

using Mantid::CurveFitting::Functions::Chebyshev_sptr = typedef std::shared_ptr<Chebyshev>

Definition at line 55 of file Chebyshev.h.

◆ CubicSpline_const_sptr

using Mantid::CurveFitting::Functions::CubicSpline_const_sptr = typedef const std::shared_ptr<CubicSpline>

Definition at line 96 of file CubicSpline.h.

◆ CubicSpline_sptr

using Mantid::CurveFitting::Functions::CubicSpline_sptr = typedef std::shared_ptr<CubicSpline>

Definition at line 95 of file CubicSpline.h.

◆ FullprofPolynomial_sptr

using Mantid::CurveFitting::Functions::FullprofPolynomial_sptr = typedef std::shared_ptr<FullprofPolynomial>

Definition at line 58 of file FullprofPolynomial.h.

◆ PawleyFunction_sptr

using Mantid::CurveFitting::Functions::PawleyFunction_sptr = typedef std::shared_ptr<PawleyFunction>

Definition at line 145 of file PawleyFunction.h.

◆ PawleyParameterFunction_sptr

using Mantid::CurveFitting::Functions::PawleyParameterFunction_sptr = typedef std::shared_ptr<PawleyParameterFunction>

Definition at line 74 of file PawleyFunction.h.

◆ Polynomial_sptr

using Mantid::CurveFitting::Functions::Polynomial_sptr = typedef std::shared_ptr<Polynomial>

Definition at line 53 of file Polynomial.h.

◆ ReflectivityMulf_sptr

using Mantid::CurveFitting::Functions::ReflectivityMulf_sptr = typedef std::shared_ptr<ReflectivityMulf>

Definition at line 44 of file ReflectivityMulf.h.

◆ Spline1D

typedef Eigen::Spline<double, 1, Eigen::Dynamic> Mantid::CurveFitting::Functions::Spline1D

Definition at line 22 of file BSpline.h.

◆ ThermalNeutronBk2BkExpAlpha_sptr

using Mantid::CurveFitting::Functions::ThermalNeutronBk2BkExpAlpha_sptr = typedef std::shared_ptr<ThermalNeutronBk2BkExpAlpha>

Definition at line 49 of file ThermalNeutronBk2BkExpAlpha.h.

◆ ThermalNeutronBk2BkExpBeta_sptr

using Mantid::CurveFitting::Functions::ThermalNeutronBk2BkExpBeta_sptr = typedef std::shared_ptr<ThermalNeutronBk2BkExpBeta>

Definition at line 49 of file ThermalNeutronBk2BkExpBeta.h.

◆ ThermalNeutronBk2BkExpConvPVoigt_sptr

using Mantid::CurveFitting::Functions::ThermalNeutronBk2BkExpConvPVoigt_sptr = typedef std::shared_ptr<ThermalNeutronBk2BkExpConvPVoigt>

Shared pointer to ThermalNeutronBk2BkExpConvPVoigt peak/function.

Definition at line 156 of file ThermalNeutronBk2BkExpConvPVoigt.h.

◆ ThermalNeutronBk2BkExpSigma_sptr

using Mantid::CurveFitting::Functions::ThermalNeutronBk2BkExpSigma_sptr = typedef std::shared_ptr<ThermalNeutronBk2BkExpSigma>

Definition at line 48 of file ThermalNeutronBk2BkExpSigma.h.

◆ ThermalNeutronDtoTOFFunction_sptr

using Mantid::CurveFitting::Functions::ThermalNeutronDtoTOFFunction_sptr = typedef std::shared_ptr<ThermalNeutronDtoTOFFunction>

Definition at line 65 of file ThermalNeutronDtoTOFFunction.h.

Function Documentation

◆ calculateEigensystem() [1/2]

void Mantid::CurveFitting::Functions::calculateEigensystem	(	DoubleFortranVector &	eigenvalues,
		ComplexFortranMatrix &	eigenvectors,
		ComplexFortranMatrix &	hamiltonian,
		ComplexFortranMatrix &	hzeeman,
		int	nre,
		const DoubleFortranVector &	bmol,
		const DoubleFortranVector &	bext,
		const ComplexFortranMatrix &	bkq,
		double	alpha_euler,
		double	beta_euler,
		double	gamma_euler
	)

Calculate eigenvalues and eigenvectors of the crystal field hamiltonian.

Parameters

eigenvalues	:: Output. The eigenvalues in ascending order. The smallest value is subtracted from all eigenvalues so they always start with 0.
eigenvectors	:: Output. The matrix of eigenvectors. The eigenvectors are in columns with indices corresponding to the indices of eigenvalues.
hamiltonian	:: Output. The crystal field hamiltonian.
hzeeman	:: Output. The zeeman hamiltonian.
nre	:: A number denoting the type of ion. \|1=Ce\|2=Pr\|3=Nd\|4=Pm\|5=Sm\|6=Eu\|7=Gd\|8=Tb\|9=Dy\|10=Ho\|11=Er\|12=Tm\|13=Yb\|
bmol	:: The molecular field in Cartesian (Bx, By, Bz) in Tesla
bext	:: The external field in Cartesian (Hx, Hy, Hz) in Tesla The z-axis is parallel to the crystal field quantisation axis.
bkq	:: The crystal field parameters in meV.
alpha_euler	:: The alpha Euler angle in radians
beta_euler	:: The beta Euler angle in radians
gamma_euler	:: The gamma Euler angle in radians

Definition at line 630 of file CrystalElectricField.cpp.

References Mantid::CurveFitting::FortranMatrix< MatrixClass >::allocate(), calculateEigensystem(), Mantid::Geometry::m, n, and Mantid::CurveFitting::ComplexMatrix::zero().

Referenced by calculateEigensystem(), Mantid::CurveFitting::Functions::CrystalFieldPeaksBase::calculateEigenSystem(), and Mantid::CurveFitting::CrystalFieldEnergies::exec().

◆ calculateEigensystem() [2/2]

void MANTID_CURVEFITTING_DLL Mantid::CurveFitting::Functions::calculateEigensystem	(	DoubleFortranVector &	eigenvalues,
		ComplexFortranMatrix &	eigenvectors,
		ComplexFortranMatrix &	hamiltonian,
		int	nre,
		const DoubleFortranVector &	bmol,
		const DoubleFortranVector &	bext,
		const ComplexFortranMatrix &	bkq,
		double	alpha_euler = `0.0`,
		double	beta_euler = `0.0`,
		double	gamma_euler = `0.0`
	)

inline

Definition at line 23 of file CrystalElectricField.h.

References calculateEigensystem().

◆ calculateExcitations()

void Mantid::CurveFitting::Functions::calculateExcitations	(	const DoubleFortranVector &	e_energies,
		const DoubleFortranMatrix &	i_energies,
		double	de,
		double	di,
		DoubleFortranVector &	e_excitations,
		DoubleFortranVector &	i_excitations
	)

Calculate the excitations (transition energies) and their intensities.

Take account of any degeneracy.

Parameters

e_energies	:: Energy values of the degenerated energy levels.
i_energies	:: Intensities of the degenerated energy levels.
de	:: Excitations which are closer than de are assumed to be degenerated.
di	:: Only those excitations are taken into account whose intensities are greater or equal than di.
e_excitations	:: The output excitation energies.
i_excitations	:: The output excitation intensities.

Definition at line 893 of file CrystalElectricField.cpp.

References Mantid::CurveFitting::FortranVector< VectorClass >::allocate(), index, no(), Mantid::CurveFitting::EigenVector::size(), Mantid::CurveFitting::EigenVector::sort(), and Mantid::CurveFitting::EigenVector::sortIndices().

Referenced by Mantid::CurveFitting::Functions::CrystalFieldFunction::calcExcitations(), Mantid::CurveFitting::Functions::CrystalFieldMultiSpectrum::calcExcitations(), and Mantid::CurveFitting::Functions::CrystalFieldPeaks::functionGeneral().

◆ calculateIntensities()

void Mantid::CurveFitting::Functions::calculateIntensities	(	int	nre,
		const DoubleFortranVector &	energies,
		const ComplexFortranMatrix &	wavefunctions,
		double	temperature,
		double	de,
		IntFortranVector &	degeneration,
		DoubleFortranVector &	e_energies,
		DoubleFortranMatrix &	i_energies
	)

Calculate the intensities of transitions.

Parameters

nre	:: Ion number.
energies	:: The energies.
wavefunctions	:: The wavefunctions.
temperature	:: The temperature.
de	:: Energy levels which are closer than de are assumed to be degenerated.
degeneration	:: Degeneration number for each transition.
e_energies	:: Energy values of the degenerated energy levels.
i_energies	:: Intensities of the degenerated energy levels.

Definition at line 854 of file CrystalElectricField.cpp.

References deg_on(), and Mantid::CurveFitting::EigenVector::size().

Referenced by Mantid::CurveFitting::Functions::CrystalFieldFunction::calcExcitations(), Mantid::CurveFitting::Functions::CrystalFieldMultiSpectrum::calcExcitations(), and Mantid::CurveFitting::Functions::CrystalFieldPeaks::functionGeneral().

◆ calculateMagneticMoment()

void Mantid::CurveFitting::Functions::calculateMagneticMoment	(	const ComplexFortranMatrix &	ev,
		const DoubleFortranVector &	Hdir,
		const int	nre,
		DoubleFortranVector &	moment
	)

Calculate the diagonal matrix elements of the magnetic moment operator in a particular eigenvector basis.

Parameters

ev	:: Input. The eigenvector basis.
Hdir	:: Input. Cartesian direction of the magnetic moment operator
nre	:: Input. The ion number to calculate for.
moment	:: Output. The diagonal elements of the magnetic moment matrix

Definition at line 975 of file CrystalElectricField.cpp.

References Mantid::CurveFitting::FortranVector< VectorClass >::allocate().

◆ calculateMagneticMomentMatrix()

void Mantid::CurveFitting::Functions::calculateMagneticMomentMatrix	(	const ComplexFortranMatrix &	ev,
		const std::vector< double > &	Hdir,
		const int	nre,
		ComplexFortranMatrix &	mumat
	)

Calculate the full magnetic moment matrix in a particular eigenvector basis.

Parameters

ev	:: Input. The eigenvector basis.
Hdir	:: Input. Cartesian direction of the magnetic moment operator
nre	:: Input. The ion number to calculate for.
mumat	:: Output. The matrix elements of the magnetic moment matrix

Definition at line 993 of file CrystalElectricField.cpp.

References Mantid::CurveFitting::FortranMatrix< MatrixClass >::allocate().

◆ calculateZeemanEigensystem()

void Mantid::CurveFitting::Functions::calculateZeemanEigensystem	(	DoubleFortranVector &	eigenvalues,
		ComplexFortranMatrix &	eigenvectors,
		const ComplexFortranMatrix &	hamiltonian,
		int	nre,
		const DoubleFortranVector &	bext
	)

Calculates the eigenvalues/vectors of a crystal field Hamiltonian in a specified external magnetic field.

Parameters

eigenvalues	:: Output. The eigenvalues in ascending order. The smallest value is subtracted from all eigenvalues so they always start with 0.
eigenvectors	:: Output. The matrix of eigenvectors. The eigenvectors are in columns with indices corresponding to the indices of eigenvalues.
hamiltonian	:: The crystal field hamiltonian in meV.
nre	:: A number denoting the type of ion. \|1=Ce\|2=Pr\|3=Nd\|4=Pm\|5=Sm\|6=Eu\|7=Gd\|8=Tb\|9=Dy\|10=Ho\|11=Er\|12=Tm\|13=Yb\|
bext	:: The external field in Cartesians (Hx, Hy, Hz) in Tesla The z-axis is parallel to the crystal field quantisation axis.

Definition at line 600 of file CrystalElectricField.cpp.

References Mantid::CurveFitting::EigenVector::zero().

◆ calThermalNeutronTOF()

double Mantid::CurveFitting::Functions::calThermalNeutronTOF	(	double	dh,
		double	dtt1,
		double	dtt1t,
		double	dtt2t,
		double	zero,
		double	zerot,
		double	width,
		double	tcross
	)

inline

Calcualte TOF from d-spacing value for thermal neutron.

Definition at line 68 of file ThermalNeutronDtoTOFFunction.h.

References n.

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

◆ deg_on()

void Mantid::CurveFitting::Functions::deg_on	(	const DoubleFortranVector &	energy,
		const DoubleFortranMatrix &	mat,
		IntFortranVector &	degeneration,
		DoubleFortranVector &	e_energies,
		DoubleFortranMatrix &	i_energies,
		double	de
	)

Find out how many degenerated energy levels exists.

Store the intensities of the degenarated levels.

Parameters

energy	:: The energies.
mat	:: The transition matrix elements. (Intensities without considering degeneracy).
degeneration	:: Degeneration number for each transition.
e_energies	:: Energy values of the degenerated energy levels.
i_energies	:: Intensities of the degenerated energy levels.
de	:: Energy levels which are closer than de are assumed to be degenerated.

Definition at line 792 of file CrystalElectricField.cpp.

References Mantid::CurveFitting::FortranMatrix< MatrixClass >::allocate(), Mantid::CurveFitting::FortranVector< VectorClass >::allocate(), energy, no(), and Mantid::CurveFitting::EigenMatrix::zero().

Referenced by calculateIntensities().

◆ denominator_function()

double Mantid::CurveFitting::Functions::denominator_function	(	double	offset_sq,
		double	weight_sq,
		double	m
	)

Definition at line 173 of file AsymmetricPearsonVII.cpp.

References Mantid::Geometry::m.

Referenced by derivative_function(), Mantid::CurveFitting::Functions::AsymmetricPearsonVII::getPearsonVII(), Mantid::CurveFitting::Functions::AsymmetricPearsonVII::getPearsonVIIDerivWRTh(), and m_derivative_function().

◆ derivative_function()

double Mantid::CurveFitting::Functions::derivative_function	(	double	peak_height,
		double	offset,
		double	weight,
		double	m
	)

Definition at line 179 of file AsymmetricPearsonVII.cpp.

References denominator_function(), and Mantid::Geometry::m.

Referenced by Mantid::CurveFitting::Functions::AsymmetricPearsonVII::getPearsonVIIDerivWRTc(), and Mantid::CurveFitting::Functions::AsymmetricPearsonVII::getPearsonVIIDerivWRTw().

◆ evaluateFunctionOnRange()

void Mantid::CurveFitting::Functions::evaluateFunctionOnRange	(	const IFunction_sptr &	function,
		size_t	domainSize,
		const double *	range,
		std::vector< double > &	output
	)

Definition at line 57 of file Convolution.cpp.

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

Referenced by Mantid::CurveFitting::Functions::Convolution::functionDirectMode(), and Mantid::CurveFitting::Functions::Convolution::functionFFTMode().

◆ f1()

double Mantid::CurveFitting::Functions::f1	(	const double	x,
		const double	G,
		const double	w0
	)

Definition at line 132 of file DynamicKuboToyabe.cpp.

References Mantid::Geometry::x.

Referenced by Mantid::CurveFitting::Functions::Convolution::addFunction(), and HKT().

◆ HKT()

double Mantid::CurveFitting::Functions::HKT	(	const double	x,
		const double	G,
		const double	F
	)

Definition at line 147 of file DynamicKuboToyabe.cpp.

References f1(), integral(), Mantid::PhysicalConstants::MuonGyromagneticRatio, Mantid::Geometry::x, and ZFKT().

Referenced by Mantid::CurveFitting::Functions::DynamicKuboToyabe::function1D(), and Mantid::CurveFitting::Functions::DynamicKuboToyabe::getDKT().

◆ integral()

double Mantid::CurveFitting::Functions::integral	(	double	funcconst double, const double, const double,
		const double	a,
		const double	b,
		const double	g,
		const double	w0
	)

Definition at line 104 of file DynamicKuboToyabe.cpp.

References fabs, midpnt(), and polint().

Referenced by HKT().

◆ is1DCompositeFunction()

bool Mantid::CurveFitting::Functions::is1DCompositeFunction ( const IFunction_sptr & function )

Definition at line 40 of file Convolution.cpp.

References index, and is1DCompositeFunction().

Referenced by Mantid::CurveFitting::Functions::Convolution::innerFunctionsAre1D(), and is1DCompositeFunction().

◆ m_derivative_function()

double Mantid::CurveFitting::Functions::m_derivative_function	(	double	peak_height,
		double	offset_sq,
		double	weight_sq,
		double	m
	)

Definition at line 184 of file AsymmetricPearsonVII.cpp.

References denominator_function(), and Mantid::Geometry::m.

Referenced by Mantid::CurveFitting::Functions::AsymmetricPearsonVII::getPearsonVIIDerivWRTm().

◆ midpnt()

double Mantid::CurveFitting::Functions::midpnt	(	double	funcconst double, const double, const double,
		const double	a,
		const double	b,
		const int	n,
		const double	g,
		const double	w0
	)

Definition at line 38 of file DynamicKuboToyabe.cpp.

References n, and Mantid::Geometry::x.

Referenced by integral().

◆ no()

int Mantid::CurveFitting::Functions::no	(	int	i,
		const IntFortranVector &	d,
		int	n
	)

Definition at line 768 of file CrystalElectricField.cpp.

References Mantid::Geometry::d, and n.

Referenced by calculateExcitations(), and deg_on().

◆ polint()

void Mantid::CurveFitting::Functions::polint	(	double	xa[],
		const double	ya[],
		int	n,
		double	x,
		double &	y,
		double &	dy
	)

Definition at line 69 of file DynamicKuboToyabe.cpp.

References Mantid::Geometry::d, fabs, Mantid::Geometry::m, n, Mantid::Geometry::x, and Mantid::Geometry::y.

Referenced by integral().

◆ ZFKT()

double Mantid::CurveFitting::Functions::ZFKT	(	const double	x,
		const double	G
	)

Definition at line 140 of file DynamicKuboToyabe.cpp.

References Mantid::Geometry::x.

Referenced by Mantid::CurveFitting::Functions::DynamicKuboToyabe::function1D(), Mantid::CurveFitting::Functions::DynamicKuboToyabe::getDKT(), and HKT().

Variable Documentation

◆ AMP_PARAM

const char* Mantid::CurveFitting::Functions::AMP_PARAM = "Intensity"

Definition at line 21 of file GaussianComptonProfile.cpp.

Referenced by Mantid::CurveFitting::Functions::ComptonPeakProfile::declareParameters(), Mantid::CurveFitting::Functions::GaussianComptonProfile::declareParameters(), Mantid::CurveFitting::Functions::GaussianComptonProfile::intensityParameterIndices(), and Mantid::CurveFitting::Functions::GaussianComptonProfile::massProfile().

◆ STDDEV_TO_HWHM

const double Mantid::CurveFitting::Functions::STDDEV_TO_HWHM = std::sqrt(std::log(4.0))

Definition at line 23 of file GaussianComptonProfile.cpp.

Referenced by Mantid::CurveFitting::Functions::VesuvioResolution::cacheResolutionComponents(), and Mantid::CurveFitting::Functions::GaussianComptonProfile::massProfile().

◆ WIDTH_PARAM

const char* Mantid::CurveFitting::Functions::WIDTH_PARAM = "Width"

Definition at line 20 of file GaussianComptonProfile.cpp.

Referenced by Mantid::CurveFitting::Functions::GramCharlierComptonProfile::addFSETerm(), Mantid::CurveFitting::Functions::GramCharlierComptonProfile::addMassProfile(), Mantid::CurveFitting::Functions::ComptonPeakProfile::declareParameters(), Mantid::CurveFitting::Functions::GaussianComptonProfile::declareParameters(), Mantid::CurveFitting::Functions::GramCharlierComptonProfile::declareParameters(), and Mantid::CurveFitting::Functions::GaussianComptonProfile::massProfile().

Namespaces

Classes

Typedefs

Functions

Variables

Typedef Documentation

◆ BackgroundFunction_sptr

◆ BackToBackExponential_sptr

◆ Bk2BkExpConvPV_sptr

◆ ChebfunBase_sptr

◆ ChebfunFunctionType

◆ Chebyshev_sptr

◆ CubicSpline_const_sptr

◆ CubicSpline_sptr

◆ FullprofPolynomial_sptr

◆ PawleyFunction_sptr

◆ PawleyParameterFunction_sptr

◆ Polynomial_sptr

◆ ReflectivityMulf_sptr

◆ Spline1D

◆ ThermalNeutronBk2BkExpAlpha_sptr

◆ ThermalNeutronBk2BkExpBeta_sptr

◆ ThermalNeutronBk2BkExpConvPVoigt_sptr

◆ ThermalNeutronBk2BkExpSigma_sptr

◆ ThermalNeutronDtoTOFFunction_sptr

Function Documentation

◆ calculateEigensystem() [1/2]

◆ calculateEigensystem() [2/2]

◆ calculateExcitations()

◆ calculateIntensities()

◆ calculateMagneticMoment()

◆ calculateMagneticMomentMatrix()

◆ calculateZeemanEigensystem()

◆ calThermalNeutronTOF()

◆ deg_on()

◆ denominator_function()

◆ derivative_function()

◆ evaluateFunctionOnRange()

◆ f1()

◆ HKT()

◆ integral()

◆ is1DCompositeFunction()

◆ m_derivative_function()

◆ midpnt()

◆ no()

◆ polint()

◆ ZFKT()

Variable Documentation

◆ AMP_PARAM

◆ STDDEV_TO_HWHM

◆ WIDTH_PARAM