ObjCryst::LSQNumObj Class Reference

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

Collaboration diagram for ObjCryst::LSQNumObj:

[legend]List of all members.

Public Member Functions
	LSQNumObj (std::string objName="Unnamed LSQ object")
	~LSQNumObj ()
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)
	Add an object to refine.
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
Private Member Functions
void	PrepareRefParList ()
	Prepare mRefParList 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
	Index of the set of saved values for all refinable parameters, before refinement and before the last cycle.
bool	mStopAfterCycle
	If true, then stop at the end of the cycle. Used in multi-threading environment.
RefinableObj *	mpRefinedObj
	The opitimized object.
unsigned int	mLSQFuncIndex
	The index of the LSQ function in the refined object (if there are several...).

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Detailed Description

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

This is still highly experimental !

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Constructor & Destructor Documentation

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

ObjCryst::LSQNumObj::~LSQNumObj (   )

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Member Function Documentation

REAL ObjCryst::LSQNumObj::ChiSquare (   )  const

CrystMatrix_REAL ObjCryst::LSQNumObj::CorrelMatrix (   )  const

const std::map<pair<const RefinablePar*,const RefinablePar*>,REAL >& ObjCryst::LSQNumObj::GetVarianceCovarianceMap (   )  const

void ObjCryst::LSQNumObj::OptimizeDerivativeSteps (   )

void ObjCryst::LSQNumObj::PrepareRefParList (   )  [private]

Prepare mRefParList for the refinement.

void ObjCryst::LSQNumObj::PrintRefResults (   )  const

void ObjCryst::LSQNumObj::PurgeSaveFile (   )

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

REAL ObjCryst::LSQNumObj::Rfactor (   )  const

REAL ObjCryst::LSQNumObj::RwFactor (   )  const

void ObjCryst::LSQNumObj::SetDampingFactor (  const REAL  newDampFact  )

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

Fix one family of parameters.

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

Fix one parameter.

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

Set a family of parameters to be used.

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

Set a parameter to be used.

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

Add an object to refine.

void ObjCryst::LSQNumObj::SetSaveFile (  std::string  fileName = "refine.save"  )

void ObjCryst::LSQNumObj::SetUseSaveFileOnEachCycle (  bool  yesOrNo = true  )

CrystVector_REAL ObjCryst::LSQNumObj::Sigma (   )  const

void ObjCryst::LSQNumObj::UnFixAllPar (   )

UnFix All parameters.

void ObjCryst::LSQNumObj::WriteReportToFile (   )  const

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Member Data Documentation

REAL ObjCryst::LSQNumObj::mChiSq [private]

CrystMatrix_REAL ObjCryst::LSQNumObj::mCorrelMatrix [private]

Correlation matrix between all refined parameters.

REAL ObjCryst::LSQNumObj::mDampingFactor [private]

Damping factor for the refinement (unused yet...).

int ObjCryst::LSQNumObj::mIndexValuesSetInitial [private]

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

int ObjCryst::LSQNumObj::mIndexValuesSetLast [private]

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

unsigned int ObjCryst::LSQNumObj::mLSQFuncIndex [private]

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

std::string ObjCryst::LSQNumObj::mName [private]

Name of the refined object.

CrystVector_REAL ObjCryst::LSQNumObj::mObs [private]

Observed values.

RefinableObj* ObjCryst::LSQNumObj::mpRefinedObj [private]

The opitimized object.

REAL ObjCryst::LSQNumObj::mR [private]

ObjRegistry<RefinableObj> ObjCryst::LSQNumObj::mRecursiveRefinedObjList [private]

The recursive list of all refined sub-objects.

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

The refinable par list used during refinement. Only a compilation of the parameters in RefinableObj and its sub-objects

REAL ObjCryst::LSQNumObj::mRw [private]

std::string ObjCryst::LSQNumObj::mSaveFileName [private]

File name where refinement info is saved.

bool ObjCryst::LSQNumObj::mSaveReportOnEachCycle [private]

Save result to file after each cycle ?

bool ObjCryst::LSQNumObj::mStopAfterCycle [private]

If true, then stop at the end of the cycle. Used in multi-threading environment.

std::map<pair<const RefinablePar*,const RefinablePar*>,REAL > ObjCryst::LSQNumObj::mvVarCovar [private]

Variance-Covariance matrix, as a std::map.

CrystVector_REAL ObjCryst::LSQNumObj::mWeight [private]

Weight corresponding to all observed values.

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

• LSQNumObj.h

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