ObjCryst::LSQNumObj Class Reference

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

Collaboration diagram for ObjCryst::LSQNumObj:

List of all members.

Public Member Functions

LSQNumObj (std::string objName="Unnamed LSQ 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 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)

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)

Choose the object to refine.

ObjRegistry< RefinableObj > & GetRefinedObjList ()

Access to the full list of refined objects.

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.

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

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.

RefinableObj * mpRefinedObj

The optimized object.

unsigned int mLSQFuncIndex

The index of the LSQ function in the refined object (if there are several...).

bool mCopyRefPar

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

Detailed Description

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

This is still highly experimental !

Definition at line 37 of file LSQNumObj.h.

Member Function Documentation

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!

Definition at line 64 of file LSQNumObj.cpp.

void ObjCryst::LSQNumObj::UnFixAllPar ( )

UnFix All parameters.

LSQNumObj::PrepareRefParList() must be called first!

Definition at line 70 of file LSQNumObj.cpp.

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!

Definition at line 81 of file LSQNumObj.cpp.

void ObjCryst::LSQNumObj::Refine	(	int	nbCycle = `1`,
		bool	useLevenbergMarquardt = `false`,
		const bool	silent = `false`
	)

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

Definition at line 87 of file LSQNumObj.cpp.

void ObjCryst::LSQNumObj::SetRefinedObj	(	RefinableObj &	obj,
		const unsigned int	LSQFuncIndex = `0`
	)

Choose the object to refine.

The minimization will be done against its LSQ function, and its parameters.

Parameters:

LSQFuncIndex,:

one object can have a choice of several LSQ functions to minimize- this allows to choose which one to minimize.

Definition at line 598 of file LSQNumObj.cpp.

ObjRegistry< RefinableObj > & ObjCryst::LSQNumObj::GetRefinedObjList ( )

Access to the full list of refined objects.

The list is initially built recursively from one object. This function allows to modify the list of sub-objects before refinement (such as fore removing certain types of objects).

Definition at line 606 of file LSQNumObj.cpp.

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 608 of file LSQNumObj.cpp.

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 610 of file LSQNumObj.cpp.

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 672 of file LSQNumObj.cpp.

Member Data Documentation

RefinableObj ObjCryst::LSQNumObj::mRefParList [mutable, private]

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 137 of file LSQNumObj.h.

int ObjCryst::LSQNumObj::mIndexValuesSetInitial [private]

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

Definition at line 157 of file LSQNumObj.h.

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 167 of file LSQNumObj.h.

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


Public Member Functions
	LSQNumObj (std::string objName="Unnamed LSQ 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	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)
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)
	Choose the object to refine.
ObjRegistry< RefinableObj > &	GetRefinedObjList ()
	Access to the full list of refined objects.
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.
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
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.
RefinableObj *	mpRefinedObj
	The optimized object.
unsigned int	mLSQFuncIndex
	The index of the LSQ function in the refined object (if there are several...).
bool	mCopyRefPar
	If true, then parameters to be refined will be copied instead of referenced.