ObjCryst::LSQRegularizationOperator Class Reference

Simple Regularization Operator for the Least-Squares Refinement. More...

List of all members.

Public Member Functions
	LSQRegularizationOperator (std::string objName="Unnamed LSQ Regularization Obj")
	Constructor.
	LSQRegularizationOperator (const LSQRegularizationOperator &)
	Copy constructor.
	~LSQRegularizationOperator ()
	Descructor.
const string &	GetClassName () const
	Name for this class ("LSQRegularizationOperator",...)
const string &	GetName () const
	Name of the object.
const CrystMatrix_REAL &	GetRegularizationOperatorMatrix () const
	Get the matrix reprezenting the regularization operator.
const std::vector< const RefinablePar * > &	GetParamList () const
	Get the list of parameters. This list links the matrix elements with the appropriate parameters.
REAL	GetRegularizationOperatorWeight () const
	Get the weighting factor of the regularization operator in the minimized ChiSq quantity.
void	SetRegularizationOperatorMatrix (const CrystMatrix_REAL &matrix)
	Set the matrix reprezenting the regularization operator.
void	SetParamList (const std::vector< const RefinablePar * > &paramList)
	Set the list of parameters on which the operator is working. This list links the matrix elements with the appropriate parameters.
void	SetRegularizationOperatorWeight (const REAL Lambda)
	Set the weighting factor of the regularization operator in the minimized ChiSq quantity.
REAL	GetValue () const
	Get (non-weighted) value of Regularization Operator applied to the current parameters set.

Private Attributes
std::string	mName
	Name of the object.
std::vector< const RefinablePar * >	mParamList
	List of parameters on which the regularization operator is working.
CrystMatrix_REAL	mRegOpMatrix
	Regularization operator matrix.
REAL	mLambda
	Weight of the regularization operator.

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Detailed Description

Simple Regularization Operator for the Least-Squares Refinement.

During the common LSQ refinement a ChiSq value representing the difference of observed and simulated data is minimized. The matter of this object is to provide an operator that is used to regularize refinement solution in some way. For example it is assumed that the solution should be smooth. This means a that each model parameter from a given group of parametres, representing e.g. a continous function, should not differ much from neighbouring parameters in the group. Such a condition can be expressed as an additional operator that should be optimised. Hence insteed of minimizing only the ChiSq value the quantity: ChiSq(a0+da) + Lambda * (a0+da)*H*(a0+da)

is minimised now. Here a0 ... states for a vector of model parameters, da ... is the mutation of model parameters refined by LSQs, Lambda ... is the weighting factor and H ... is the symmetric regularization operator.

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Member Function Documentation

const CrystMatrix_REAL& ObjCryst::LSQRegularizationOperator::GetRegularizationOperatorMatrix

(

)

const

Get the matrix reprezenting the regularization operator.

The elements of the matrix descibe relations between parameters returned by GetParamsList(). Hence this list defines the order of matrix rows and columns.

The matrix is symmetric. The lower triangular part of the matrix should be used preferably (becouse of compatibility with Newmat).

void ObjCryst::LSQRegularizationOperator::SetRegularizationOperatorMatrix

(

const CrystMatrix_REAL &

matrix

)

Set the matrix reprezenting the regularization operator.

The elements of the matrix descibe relations between parameters returned by GetParamsList(). Hence this list defines the order of matrix rows and columns.

The matrix must be symmetric. The lower triangular part of the matrix should be used preferably (becouse of compatibility with Newmat).

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

• LSQNumObj.h