ObjCryst::ReflectionProfilePseudoVoigt Class Reference

Pseudo-Voigt reflection profile. More...

Inheritance diagram for ObjCryst::ReflectionProfilePseudoVoigt:

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Collaboration diagram for ObjCryst::ReflectionProfilePseudoVoigt:

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List of all members.

Public Member Functions
	ReflectionProfilePseudoVoigt (const ReflectionProfilePseudoVoigt &old)
virtual ReflectionProfilePseudoVoigt *	CreateCopy () const
virtual const string &	GetClassName () const
	Name for this class ("RefinableObj", "Crystal",.
CrystVector_REAL	GetProfile (const CrystVector_REAL &x, const REAL xcenter, const REAL h, const REAL k, const REAL l) const
	Get the reflection profile.
void	SetProfilePar (const REAL fwhmCagliotiW, const REAL fwhmCagliotiU=0, const REAL fwhmCagliotiV=0, const REAL eta0=0.5, const REAL eta1=0.)
	Set reflection profile parameters.
virtual REAL	GetFullProfileWidth (const REAL relativeIntensity, const REAL xcenter, const REAL h, const REAL k, const REAL l)
	Get the (approximate) full profile width at a given percentage of the profile maximum (e.g.
bool	IsAnisotropic () const
	Is the profile anisotropic ?
virtual void	XMLOutput (ostream &os, int indent=0) const
	Output to stream in well-formed XML.
virtual void	XMLInput (istream &is, const XMLCrystTag &tag)
	Input From stream.
Private Member Functions
void	InitParameters ()
	Initialize parameters.
Private Attributes
REAL	mCagliotiU
	FWHM parameters, following Caglioti's law.
REAL	mCagliotiV
REAL	mCagliotiW
REAL	mPseudoVoigtEta0
	Pseudo-Voigt mixing parameter : eta=eta0 +2*theta*eta1 eta=1 -> pure Lorentzian ; eta=0 -> pure Gaussian.
REAL	mPseudoVoigtEta1
REAL	mAsymBerarBaldinozziA0
	Asymmetry parameters, following the B�ar & Baldinozzi approach ( B�ar & baldinozzi, J.
REAL	mAsymBerarBaldinozziA1
REAL	mAsymBerarBaldinozziB0
REAL	mAsymBerarBaldinozziB1
REAL	mAsym0
	Asymmetry parameters, following the analytical function for asymmetric pseudo-voigt given by (e.g.
REAL	mAsym1
REAL	mAsym2

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Detailed Description

Pseudo-Voigt reflection profile.

Definition at line 100 of file ReflectionProfile.h.

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Member Function Documentation

const string & ObjCryst::ReflectionProfilePseudoVoigt::GetClassName

(

)

const [virtual]

Name for this class ("RefinableObj", "Crystal",.

..). This is only useful to distinguish different classes when picking up objects from the RefinableObj Global Registry

Reimplemented from ObjCryst::RefinableObj.

Definition at line 127 of file ReflectionProfile.cpp.

CrystVector_REAL ObjCryst::ReflectionProfilePseudoVoigt::GetProfile	(	const CrystVector_REAL &	x,
		const REAL	xcenter,
		const REAL	h,
		const REAL	k,
		const REAL	l
	)			const [virtual]

Get the reflection profile.

Parameters:

	x,:	the vector of x coordinates (i.e. either 2theta or time-of-flight)
	xcenter,:	coordinate (2theta, tof) of the center of the peak
	h,k,l,:	reflection Miller indices

Note:

: derived classes who need either d_hkl or the orthonormal coordinates of the scattering vector should be passed a ObjCryst::UnitCell object in the constructor so that they can use ObjCryst::UnitCell::MillerToOrthonormalCoords()

Implements ObjCryst::ReflectionProfile.

Definition at line 133 of file ReflectionProfile.cpp.

void ObjCryst::ReflectionProfilePseudoVoigt::SetProfilePar	(	const REAL	fwhmCagliotiW,
		const REAL	fwhmCagliotiU = 0,
		const REAL	fwhmCagliotiV = 0,
		const REAL	eta0 = 0.5,
		const REAL	eta1 = 0.
	)

Set reflection profile parameters.

Parameters:

	fwhmCagliotiW,fwhmCagliotiU,fwhmCagliotiV	: these are the U,V and W parameters in the Caglioti's law : if only W is given, the width is constant
	eta0,eta1,:	these are the mixing parameters.

Definition at line 161 of file ReflectionProfile.cpp.

REAL ObjCryst::ReflectionProfilePseudoVoigt::GetFullProfileWidth	(	const REAL	relativeIntensity,
		const REAL	xcenter,
		const REAL	h,
		const REAL	k,
		const REAL	l
	)			[virtual]

Get the (approximate) full profile width at a given percentage of the profile maximum (e.g.

FWHM=GetFullProfileWidth(0.5)).

Implements ObjCryst::ReflectionProfile.

Definition at line 176 of file ReflectionProfile.cpp.

void ObjCryst::ReflectionProfilePseudoVoigt::XMLOutput	(	ostream &	os,
		int	indent = 0
	)			const [virtual]

Output to stream in well-formed XML.

Todo:

Use inheritance.. as for XMLInputTag()...

Implements ObjCryst::ReflectionProfile.

Definition at line 308 of file ReflectionProfile.cpp.

void ObjCryst::ReflectionProfilePseudoVoigt::XMLInput	(	istream &	is,
		const XMLCrystTag &	tag
	)			[virtual]

Input From stream.

Todo:

Add an bool XMLInputTag(is,tag) function to recognize all the tags from the stream. So that each inherited class can use the XMLInputTag function from its parent (ie take advantage of inheritance). The children class would first try to interpret the tag, then if unsuccessful would pass it to its parent (thus allowing overloading), etc...

Implements ObjCryst::ReflectionProfile.

Definition at line 358 of file ReflectionProfile.cpp.

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Member Data Documentation

REAL ObjCryst::ReflectionProfilePseudoVoigt::mAsymBerarBaldinozziA0 [private]

Asymmetry parameters, following the B�ar & Baldinozzi approach ( B�ar & baldinozzi, J.

Appl. Cryst 26 (1993), 128-129)

Note:

: these are not used right now.

Definition at line 141 of file ReflectionProfile.h.

REAL ObjCryst::ReflectionProfilePseudoVoigt::mAsym0 [private]

Asymmetry parameters, following the analytical function for asymmetric pseudo-voigt given by (e.g.

) Toraya in J. Appl. Cryst 23(1990),485-491

Definition at line 146 of file ReflectionProfile.h.

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

• ReflectionProfile.h
• ReflectionProfile.cpp