(Quick & dirty) Least-Squares Refinement Object with Numerical derivatives More...

Public Member Functions
	LSQNumObj (std::string objName="Unnamed LSQ object")
const string &	GetClassName () const
	Name for this class ("RefinableObj", "Crystal",...)
const string &	GetName () const
	Name of the object.
void	SetParIsFixed (const std::string &parName, const bool fix)
	Fix one parameter.
void	SetParIsFixed (const RefParType *type, const bool fix)
	Fix one family of parameters.
void	SetParIsFixed (RefinablePar &par, const bool fix)
	Fix one parameter.
void	SetParIsFixed (RefinableObj &obj, const bool fix)
	Fix all parameters within an object.
void	UnFixAllPar ()
	UnFix All parameters.
void	SetParIsUsed (const std::string &parName, const bool use)
	Set a parameter to be used.
void	SetParIsUsed (const RefParType *type, const bool use)
	Set a family of parameters to be used.
void	Refine (int nbCycle=1, bool useLevenbergMarquardt=false, const bool silent=false, const bool callBeginEndOptimization=true, const float minChi2var=0.01)
	Do the refinement.
void	StopAfterCycle ()
	Stop after the current cycle. Used for refinement interruption.
CrystVector_REAL	Sigma () const
CrystMatrix_REAL	CorrelMatrix () const
REAL	Rfactor () const
REAL	RwFactor () const
REAL	ChiSquare () const
void	SetRefinedObj (RefinableObj &obj, const unsigned int LSQFuncIndex=0, const bool init=true, const bool recursive=false)
	Choose the object to refine.
const std::vector< std::pair < RefinableObj *, unsigned int > > &	GetRefinedObjMap () const
	Get the map of refined objects - this is a recursive list of all the objects that are taken into account for the refinement.
std::vector< std::pair < RefinableObj *, unsigned int > > &	GetRefinedObjMap ()
	Get the map of refined objects - this is a recursive list of all the objects that are taken into account for the refinement.
RefinableObj &	GetCompiledRefinedObj ()
	Access to the RefinableObj which is the compilation of all parameters from the object supplied for optimization and its sub-objects.
const RefinableObj &	GetCompiledRefinedObj () const
	Access to the RefinableObj which is the compilation of all parameters from the object supplied for optimization and its sub-objects.
void	SetUseSaveFileOnEachCycle (bool yesOrNo=true)
void	SetSaveFile (std::string fileName="refine.save")
void	PrintRefResults () const
void	SetDampingFactor (const REAL newDampFact)
void	PurgeSaveFile ()
void	WriteReportToFile () const
void	OptimizeDerivativeSteps ()
const std::map< pair< const RefinablePar , const RefinablePar >, REAL > &	GetVarianceCovarianceMap () const
void	PrepareRefParList (const bool copy_param=false)
	Prepare the full parameter list for the refinement.
const CrystVector_REAL &	GetLSQCalc () const
	Get the LSQ calc vector (using either only the top or the hierarchy of object)
const CrystVector_REAL &	GetLSQObs () const
	Get the LSQ obs vector (using either only the top or the hierarchy of object)
const CrystVector_REAL &	GetLSQWeight () const
	Get the LSQ weight vector (using either only the top or the hierarchy of object)
const CrystVector_REAL &	GetLSQDeriv (RefinablePar &par)
	Get the LSQ deriv vector (using either only the top or the hierarchy of object)
void	BeginOptimization (const bool allowApproximations=false, const bool enableRestraints=false)
	Tell all refined object that the refinement is beginning.
void	EndOptimization ()
	Tell all refined object that the refinement is finished.

Private Attributes
ObjRegistry< RefinableObj >	mRecursiveRefinedObjList
	The recursive list of all refined sub-objects.
RefinableObj	mRefParList
	The refinable par list used during refinement.
REAL	mDampingFactor
	Damping factor for the refinement (unused yet...)
bool	mSaveReportOnEachCycle
	Save result to file after each cycle ?
std::string	mName
	Name of the refined object.
std::string	mSaveFileName
	File name where refinement info is saved.
REAL	mR
REAL	mRw
REAL	mChiSq
REAL	mRex
CrystMatrix_REAL	mCorrelMatrix
	Correlation matrix between all refined parameters.
std::map< pair< const RefinablePar , const RefinablePar >, REAL >	mvVarCovar
	Variance-Covariance matrix, as a std::map.
CrystVector_REAL	mObs
	Observed values.
CrystVector_REAL	mWeight
	Weight corresponding to all observed values.
int	mIndexValuesSetInitial
	Index of the set of saved values for all refinable parameters, before refinement and before the last cycle.
int	mIndexValuesSetLast
bool	mStopAfterCycle
	If true, then stop at the end of the cycle. Used in multi-threading environment.
std::vector< std::pair < RefinableObj *, unsigned int > >	mvRefinedObjMap
	Map of the recursive list of the objects to be refined.
bool	mCopyRefPar
	If true, then parameters to be refined will be copied instead of referenced.
CrystVector_REAL	mLSQObs
	Temporary arrays for LSQ functions evaluation - used when using recursive LSQ function.
CrystVector_REAL	mLSQCalc
CrystVector_REAL	mLSQWeight
CrystVector_REAL	mLSQDeriv

Detailed Description

(Quick & dirty) Least-Squares Refinement Object with Numerical derivatives

This is still highly experimental !

Member Function Documentation

RefinableObj& ObjCryst::LSQNumObj::GetCompiledRefinedObj ( )

Access to the RefinableObj which is the compilation of all parameters from the object supplied for optimization and its sub-objects.

Since this compilation is only updated from the suplied refinableobj and its sub-objects when SetRefinedObj() and PrepareRefParList() are called, it is possible to alter the fixed/limited status of parameters here without affecting the parameters in the refined objects.

const RefinableObj& ObjCryst::LSQNumObj::GetCompiledRefinedObj ( ) const

Access to the RefinableObj which is the compilation of all parameters from the object supplied for optimization and its sub-objects.

Since this compilation is only updated from the suplied refinableobj and its sub-objects when SetRefinedObj() and PrepareRefParList() are called, it is possible to alter the fixed/limited status of parameters here without affecting the parameters in the refined objects.

const std::vector< std::pair<RefinableObj*,unsigned int> >& ObjCryst::LSQNumObj::GetRefinedObjMap ( ) const

Get the map of refined objects - this is a recursive list of all the objects that are taken into account for the refinement.

The key is a pointer to the object and the value is the LSQ function index for that object.

std::vector< std::pair<RefinableObj*,unsigned int> >& ObjCryst::LSQNumObj::GetRefinedObjMap ( )

Get the map of refined objects - this is a recursive list of all the objects that are taken into account for the refinement.

The key is a pointer to the object and the value is the LSQ function index for that object.

void ObjCryst::LSQNumObj::PrepareRefParList ( const bool copy_param = false )

Prepare the full parameter list for the refinement.

Parameters:

copy_param,: if false (the default), then the lsq algorithm will work directly on the parameters of the refined object and sub-object. So that any modification to the fixed/used/limited status applies permanently to the parameters. if true, then the parameters are copied and therefore only the value of the parameter is changed (and the clocks are ticked).

Note:: : if copy_param==true, then any modification to the parameters (fixed, limited, used status) only affects the copy and not the original. Also, calling again PrepareRefParList cancels any such modification.; This will be called automatically before starting the refinement only if the parameter list is empty. Otherwise it should be called before refinement.

void ObjCryst::LSQNumObj::Refine	(	int	nbCycle = `1`,
		bool	useLevenbergMarquardt = `false`,
		const bool	silent = `false`,
		const bool	callBeginEndOptimization = `true`,
		const float	minChi2var = `0.01`
	)

Do the refinement.

Parameters:

nbCycle,:	number of LSQ cycles - if negative, the algorithm will continue until it reaches (-nbcycle) or until the relative variation in Chi2 is less than minChi2var
useLevenbergMarquardt,:	enable Levenberg-Marquardt algorithm to ensure that a decrease of Chi^2 will be obtained (actually a 1% increase is allowed)
callBeginEndOptimization,:	if true, will call RefinableObj::BeginOptimization(true,...) and RefinableObj::EndOptimization(). You may not want this if the LSQ is done during another (e.g. monte-carlo) optimization - but then the calling function must ensure that approximations are disabled (using RefinableObj::SetApproximationFlag) for objects where that would render derivative calculations imprecise.
minChi2var,:	used for termination of the refinement if the relative variation of Chi2 between two successive cyles is less than minChi2var

void ObjCryst::LSQNumObj::SetParIsFixed	(	const std::string &	parName,
		const bool	fix
	)

Fix one parameter.

LSQNumObj::PrepareRefParList() must be called first!

void ObjCryst::LSQNumObj::SetParIsFixed	(	const RefParType *	type,
		const bool	fix
	)

Fix one family of parameters.

LSQNumObj::PrepareRefParList() must be called first!

void ObjCryst::LSQNumObj::SetParIsFixed	(	RefinablePar &	par,
		const bool	fix
	)

Fix one parameter.

Note that this will fix the copied parameter, not the one in the original object. The supplied RefinablePar may be either the copied one or the original.

LSQNumObj::PrepareRefParList() must be called first!

void ObjCryst::LSQNumObj::SetParIsFixed	(	RefinableObj &	obj,
		const bool	fix
	)

Fix all parameters within an object.

Note that this will fix the copied parameters, not the one in the original objects.

LSQNumObj::PrepareRefParList() must be called first!

void ObjCryst::LSQNumObj::SetParIsUsed	(	const std::string &	parName,
		const bool	use
	)

Set a parameter to be used.

LSQNumObj::PrepareRefParList() must be called first!

void ObjCryst::LSQNumObj::SetParIsUsed	(	const RefParType *	type,
		const bool	use
	)

Set a family of parameters to be used.

LSQNumObj::PrepareRefParList() must be called first!

void ObjCryst::LSQNumObj::SetRefinedObj	(	RefinableObj &	obj,
		const unsigned int	LSQFuncIndex = `0`,
		const bool	init = `true`,
		const bool	recursive = `false`
	)

Choose the object to refine.

The minimization will be done against its LSQ function and its parameters, as well as the LSQ functions and parameters of its sub-objects (if recursive==true)

Parameters:

LSQFuncIndex,:	one object can have a choice of several LSQ functions to minimize- this allows to choose which one to minimize.
init,:	if true, the list of refined objects is first cleared. otherwise the new object (and its sub-objects) is just added to the list.
recursive,:	if false, only the supplied object is added, and not its sub-objects

void ObjCryst::LSQNumObj::UnFixAllPar ( )

UnFix All parameters.

LSQNumObj::PrepareRefParList() must be called first!

Member Data Documentation

bool ObjCryst::LSQNumObj::mCopyRefPar

private

If true, then parameters to be refined will be copied instead of referenced.

Therefore only their values and the parameter's clocks are affected when working on the copy.

int ObjCryst::LSQNumObj::mIndexValuesSetInitial

private

Index of the set of saved values for all refinable parameters, before refinement and before the last cycle.

RefinableObj ObjCryst::LSQNumObj::mRefParList

mutableprivate

The refinable par list used during refinement.

It is only a compilation of the parameters in RefinableObj and its sub-objects

This list is only updated from the suplied refinableobj and its sub-objects when SetRefinedObj() and PrepareRefParList() are called, so it is possible to alter the fixed/limited status of parameters here without affecting the parameters in the refined objects.

std::vector< std::pair<RefinableObj*,unsigned int> > ObjCryst::LSQNumObj::mvRefinedObjMap

private

Map of the recursive list of the objects to be refined.

The key is the pointer to the object and the value the LSQ function index

Individual LSQ functions can be changed using GetRefinedObjMap().

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

LSQNumObj.h

Public Member Functions

Private Attributes

Detailed Description

Member Function Documentation

Member Data Documentation