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

Collaboration diagram for ObjCryst::LSQNumObj:

Public Member Functions
	LSQNumObj (std::string objName="Unnamed LSQ object")

void	SetParIsFixed (const std::string &parName, const bool fix)
	Fix one parameter. More...

void	SetParIsFixed (const RefParType *type, const bool fix)
	Fix one family of parameters. More...

void	SetParIsFixed (RefinablePar &par, const bool fix)
	Fix one parameter. More...

void	SetParIsFixed (RefinableObj &obj, const bool fix)
	Fix all parameters within an object. More...

void	UnFixAllPar ()
	UnFix All parameters. More...

void	SetParIsUsed (const std::string &parName, const bool use)
	Set a parameter to be used. More...

void	SetParIsUsed (const RefParType *type, const bool use)
	Set a family of parameters to be used. More...

void	Refine (int nbCycle=1, bool useLevenbergMarquardt=false, const bool silent=false, const bool callBeginEndOptimization=true, const float minChi2var=0.01)
	Do the refinement. More...

bool	SafeRefine (std::list< RefinablePar * > vnewpar, std::list< const RefParType * > vnewpartype, REAL maxChi2factor=1.01, int nbCycle=1, bool useLevenbergMarquardt=false, const bool silent=false, const bool callBeginEndOptimization=true, const float minChi2var=0.01)
	Run a refinement in a 'safe' way: if the Chi2 value increases by more that a given factor the parameters are reverted to their initial values. More...

CrystVector_REAL	Sigma () const

CrystMatrix_REAL	CorrelMatrix () const

void	CalcRfactor () const

REAL	Rfactor () const

void	CalcRwFactor () const

REAL	RwFactor () const

void	CalcChiSquare () 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. More...

const std::map< 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. More...

std::map< 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. More...

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

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. More...

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. More...

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)

const std::map< RefinablePar *, CrystVector_REAL > &	GetLSQ_FullDeriv ()

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. More...

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

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::map< RefinableObj *, unsigned int >	mvRefinedObjMap
	Map of the recursive list of the objects to be refined. More...

std::map< RefinableObj *, unsigned int >	mvRefinedObjLSQSize
	Size of each object LSQ data. This is initialized in LSQNumObj::GetLSQObs()

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

CrystVector_REAL	mLSQObs
	Temporary arrays for LSQ functions evaluation - used when using recursive LSQ function.

CrystVector_REAL	mLSQCalc

CrystVector_REAL	mLSQWeight

CrystVector_REAL	mLSQDeriv

std::map< RefinablePar *, CrystVector_REAL >	mLSQ_FullDeriv

Detailed Description

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

This is still highly experimental !

Definition at line 38 of file LSQNumObj.h.

Member Function Documentation

◆ GetCompiledRefinedObj() [1/2]

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.

Definition at line 848 of file LSQNumObj.cpp.

◆ GetCompiledRefinedObj() [2/2]

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.

Definition at line 850 of file LSQNumObj.cpp.

◆ GetRefinedObjMap() [1/2]

map< 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.

Definition at line 842 of file LSQNumObj.cpp.

◆ GetRefinedObjMap() [2/2]

const map< 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.

Definition at line 837 of file LSQNumObj.cpp.

◆ PrepareRefParList()

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.

Definition at line 913 of file LSQNumObj.cpp.

◆ Refine()

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

Applying new computed values :TODO: & Check if a limit has been hit

Definition at line 106 of file LSQNumObj.cpp.

◆ SafeRefine()

bool ObjCryst::LSQNumObj::SafeRefine	(	std::list< RefinablePar * >	vnewpar,
		std::list< const RefParType * >	vnewpartype,
		REAL	maxChi2factor = `1.01`,
		int	nbCycle = `1`,
		bool	useLevenbergMarquardt = `false`,
		const bool	silent = `false`,
		const bool	callBeginEndOptimization = `true`,
		const float	minChi2var = `0.01`
	)

Run a refinement in a 'safe' way: if the Chi2 value increases by more that a given factor the parameters are reverted to their initial values.

Moreover, the listed 'new' parameters or parameter types are then fixed.

Parameters

vnewpar	list of parameters added for this optimization, which will be unfixed at the beginning, and will be fixed at the end if Chi2 increases. This can be empty.
vnewpartype	list of parameter types, which will be unfixed at the beginning, and will be fixed at the end if Chi2 increases. This can be empty.
maxChi2factor	if Chi2_end> maxChi2factor * Chi2_begin, parameters are reverted to their initial value, and new parameters are fixed. All the other parameters are the same as in LSQNumObj::Refine.

Returns: : true if the minimization was succesful, false otherwise.

Definition at line 706 of file LSQNumObj.cpp.

◆ SetParIsFixed() [1/4]

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

Fix one family of parameters.

LSQNumObj::PrepareRefParList() must be called first!

Definition at line 69 of file LSQNumObj.cpp.

◆ SetParIsFixed() [2/4]

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

Fix one parameter.

LSQNumObj::PrepareRefParList() must be called first!

◆ SetParIsFixed() [3/4]

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!

Definition at line 81 of file LSQNumObj.cpp.

◆ SetParIsFixed() [4/4]

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!

Definition at line 75 of file LSQNumObj.cpp.

◆ SetParIsUsed() [1/2]

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

Set a family of parameters to be used.

LSQNumObj::PrepareRefParList() must be called first!

Definition at line 100 of file LSQNumObj.cpp.

◆ SetParIsUsed() [2/2]

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

Set a parameter to be used.

LSQNumObj::PrepareRefParList() must be called first!

◆ SetRefinedObj()

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

Definition at line 824 of file LSQNumObj.cpp.

◆ UnFixAllPar()

void ObjCryst::LSQNumObj::UnFixAllPar ( )

UnFix All parameters.

LSQNumObj::PrepareRefParList() must be called first!

Definition at line 89 of file LSQNumObj.cpp.

Member Data Documentation

◆ mCopyRefPar

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.

Definition at line 263 of file LSQNumObj.h.

◆ mRefParList

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.

Definition at line 223 of file LSQNumObj.h.

◆ mvRefinedObjMap

std::map<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().

Definition at line 256 of file LSQNumObj.h.

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

Public Member Functions

Private Attributes

Detailed Description

Member Function Documentation

◆ GetCompiledRefinedObj() [1/2]

◆ GetCompiledRefinedObj() [2/2]

◆ GetRefinedObjMap() [1/2]

◆ GetRefinedObjMap() [2/2]

◆ PrepareRefParList()

◆ Refine()

◆ SafeRefine()

◆ SetParIsFixed() [1/4]

◆ SetParIsFixed() [2/4]

◆ SetParIsFixed() [3/4]

◆ SetParIsFixed() [4/4]

◆ SetParIsUsed() [1/2]

◆ SetParIsUsed() [2/2]

◆ SetRefinedObj()

◆ UnFixAllPar()

Member Data Documentation

◆ mCopyRefPar

◆ mRefParList

◆ mvRefinedObjMap