#include <MStruct.h>

Inheritance diagram for MStruct::RandomSizeDistribBroadeningEffect:

Public Member Functions
	RandomSizeDistribBroadeningEffect ()
	Constructor.
virtual const string &	GetClassName () const
	Name for this class ("MStruct::RandomSizeDistribBroadeningEffect")
void	SetDistribution (const int Nbins=20, const REAL Dmax=1.e3, const CrystVector_REAL &distrib=CrystVector_REAL(0))
	Set new distribution.
void	GenerateRandomDistrib ()
	Generate random distribution.
virtual void	GlobalOptRandomMove (const REAL mutationAmplitude, const ObjCryst::RefParType *type=ObjCryst::gpRefParTypeObjCryst)
	TODO:: comment here.
virtual CrystVector_REAL	GetProfile (const CrystVector_REAL &x, const REAL xcenter, const REAL h, const REAL k, const REAL l)
virtual REAL	GetApproxFWHM (const REAL xcenter, const REAL h, const REAL k, const REAL l) const
virtual bool	IsRealSpaceType () const
Public Member Functions inherited from MStruct::ReflectionProfileComponent
virtual void	SetParentReflectionProfile (const ReflectionProfile &)
virtual const ReflectionProfile &	GetParentReflectionProfile () const
virtual bool	IsAnisotropic () const
virtual REAL	GetPositionCorr (const REAL xcenter, const REAL h, const REAL k, const REAL l) const
Public Member Functions inherited from ObjCryst::RefinableObj
	RefinableObj (const bool internalUseOnly)
	RefinableObj (const RefinableObj &old)
virtual const string &	GetName () const
virtual void	SetName (const string &name)
void	operator= (const RefinableObj &old)
void	PrepareForRefinement () const
void	FixAllPar ()
void	UnFixAllPar ()
void	SetParIsFixed (const long parIndex, const bool fix)
void	SetParIsFixed (const string &parName, const bool fix)
void	SetParIsFixed (const RefParType *type, const bool fix)
void	SetParIsUsed (const string &parName, const bool use)
void	SetParIsUsed (const RefParType *type, const bool use)
long	GetNbPar () const
long	GetNbParNotFixed () const
RefinablePar &	GetPar (const long i)
const RefinablePar &	GetPar (const long i) const
RefinablePar &	GetPar (const string &name)
const RefinablePar &	GetPar (const string &name) const
RefinablePar &	GetPar (const REAL *)
const RefinablePar &	GetPar (const REAL *) const
long	GetParIndex (const string &name, const bool nothrow=false) const
long	GetParIndex (const REAL *, const bool nothrow=false) const
RefinablePar &	GetParNotFixed (const long i)
const RefinablePar &	GetParNotFixed (const long i) const
void	AddPar (const RefinablePar &newRefPar)
void	AddPar (RefinablePar *newRefPar)
void	AddPar (RefinableObj &newRefParList, const bool copyParam=false)
vector< RefinablePar * >::iterator	RemovePar (RefinablePar *refPar)
virtual void	Print () const
unsigned long	CreateParamSet (const string name="") const
void	ClearParamSet (const unsigned long id) const
void	SaveParamSet (const unsigned long id) const
void	RestoreParamSet (const unsigned long id)
const CrystVector_REAL &	GetParamSet (const unsigned long setId) const
CrystVector_REAL &	GetParamSet (const unsigned long setId)
REAL	GetParamSet_ParNotFixedHumanValue (const unsigned long setId, const long parNumber) const
const void	EraseAllParamSet ()
const string &	GetParamSetName (const unsigned long setId) const
void	SetLimitsAbsolute (const string &parName, const REAL min, const REAL max)
void	SetLimitsAbsolute (const RefParType *type, const REAL min, const REAL max)
void	SetLimitsRelative (const string &parName, const REAL min, const REAL max)
void	SetLimitsRelative (const RefParType *type, const REAL min, const REAL max)
void	SetLimitsProportional (const string &parName, const REAL min, const REAL max)
void	SetLimitsProportional (const RefParType *type, const REAL min, const REAL max)
void	SetGlobalOptimStep (const RefParType *type, const REAL step)
ObjRegistry< RefinableObj > &	GetSubObjRegistry ()
const ObjRegistry< RefinableObj > &	GetSubObjRegistry () const
virtual void	RegisterClient (RefinableObj &) const
virtual void	DeRegisterClient (RefinableObj &) const
virtual const ObjRegistry < RefinableObj > &	GetClientRegistry () const
virtual ObjRegistry < RefinableObj > &	GetClientRegistry ()
bool	IsBeingRefined () const
virtual void	BeginOptimization (const bool allowApproximations=false, const bool enableRestraints=false)
virtual void	EndOptimization ()
virtual void	SetApproximationFlag (const bool allow)
virtual void	RandomizeConfiguration ()
void	BeginGlobalOptRandomMove ()
virtual REAL	GetLogLikelihood () const
virtual unsigned int	GetNbLSQFunction () const
virtual const CrystVector_REAL &	GetLSQCalc (const unsigned int) const
virtual const CrystVector_REAL &	GetLSQObs (const unsigned int) const
virtual const CrystVector_REAL &	GetLSQWeight (const unsigned int) const
virtual const CrystVector_REAL &	GetLSQDeriv (const unsigned int, RefinablePar &)
void	ResetParList ()
virtual void	XMLOutput (ostream &os, int indent=0) const
virtual void	XMLInput (istream &is, const XMLCrystTag &tag)
virtual void	UpdateDisplay () const
unsigned int	GetNbOption () const
RefObjOpt &	GetOption (const unsigned int i)
const RefObjOpt &	GetOption (const unsigned int i) const
virtual void	GetGeneGroup (const RefinableObj &obj, CrystVector_uint &groupIndex, unsigned int &firstGroup) const
void	SetDeleteRefParInDestructor (const bool b)
const RefinableObjClock &	GetRefParListClock () const
virtual REAL	GetRestraintCost () const
void	AddRestraint (Restraint *pNewRestraint)
vector< Restraint * >::iterator	RemoveRestraint (Restraint *pRestraint)
virtual void	TagNewBestConfig () const
const RefinableObjClock &	GetClockMaster () const

Protected Member Functions
void	Init ()
	Initialize RefinableObj parameters.

Protected Attributes
int	mNbins
	Number of bins between 0 and Dmax representing the crystallites size distribution.
REAL	mBinWidth
	Width of the bin representing the crystallites size distribution, Width = Dmax/Nbins.
CrystVector_REAL	mDistrib
	Vector representing crystallites size distribution P(i)
ObjCryst::RefinableObjClock	mClockReflProfCalc
	Clock when reflection profile was calculated last time.
Protected Attributes inherited from MStruct::ReflectionProfileComponent
const ReflectionProfile *	mpParentReflectionProfile
Protected Attributes inherited from ObjCryst::RefinableObj
string	mName
vector< RefinablePar * >	mvpRefPar
vector< Restraint * >	mvpRestraint
map< unsigned long, pair < CrystVector_REAL, string > >	mvpSavedValuesSet
long	mNbRefParNotFixed
CrystVector_long	mRefparNotFixedIndex
int	mOptimizationDepth
ObjRegistry< RefinableObj >	mSubObjRegistry
ObjRegistry< RefinableObj >	mClientObjRegistry
ObjRegistry< RefObjOpt >	mOptionRegistry
bool	mDeleteRefParInDestructor
RefinableObjClock	mRefParListClock
bool	mRandomMoveIsDone
CrystVector_REAL	mLSQDeriv
RefinableObjClock	mClockMaster

Detailed Description

RandomSizeDistribBroadeningEffect : This provides reflection profile calculation from spherical crystallites with randomly distrubuted diameter D.

Distribution of crystallites size diameter D is defined in the N bins between D=0 and D=Dmax. The bin width is dD=Dmax/N. The distribution is represented by a probability P(i) of finding P crystallites with size in the i-th bin (D lies in the interval i*dD + (0,dD) ). This probability P(i) is distributed uniformly in each bin independently of others bins and it is normalised that sum(i=0..N-1, P(i)*dD)==1 holds.

Definition at line 844 of file MStruct.h.

Member Function Documentation

void MStruct::RandomSizeDistribBroadeningEffect::GenerateRandomDistrib ( )

Generate random distribution.

Generate random distribution: a random value P(i) representiing the crystallite size distrution is choosen from an uniform distribution for each bin independently on other bins. Aftervards the values P(i) in all bins are normalised so sum(i=0..Nbins-1, P(i)*BinWidth)==1 holds.

Definition at line 4597 of file MStruct.cpp.

void MStruct::RandomSizeDistribBroadeningEffect::SetDistribution	(	const int	Nbins = `20`,
		const REAL	Dmax = `1.e3`,
		const CrystVector_REAL &	distrib = `CrystVector_REAL(0)`
	)

Set new distribution.

Parameters:

Nbins	: number of bins in which the interval of crystallite size D is divided.
Dmax	: crystallite sizes are distributed in the interval (0,Dmax) (in nm)
distrib	: vector of length Nbins containing initial distribution (optional)

Definition at line 4544 of file MStruct.cpp.

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

Public Member Functions

Protected Member Functions

Protected Attributes

Detailed Description

Member Function Documentation