Class TFitTask

Description

Hierarchy

Fields

Methods

Properties

Unit

fit_task

Declaration

type TFitTask = class(TComponent)

Description

Fits profile interval by model curves. Provides variable parameters and evaluation function for optimization algorithm. It is inherited from TComponent to allow inserting into TComponentList.

Hierarchy

TComponent
TFitTask

Overview

Fields

	`FA: double;`
	`FAllDone: boolean;`
	`FB: double;`
	`FBackground: TPointsSet;`
	`FBackgroundVaryingFlag: boolean;`
	`FBackgroundVaryingIndex: longint;`
	`FBackgroundWasSaved: boolean;`
	`FBegIndex: longint;`
	`FC: double;`
	`FCalcProfile: TPointsSet;`
	`FCommonVariableParameters: Curve_parameters;`
	`FCommonVaryingFlag: boolean;`
	`FCommonVaryingIndex: longint;`
	`FCurAbsMin: double;`
	`FCurMin: double;`
	`FCurMinInitialized: boolean;`
	`FCurSqrMin: double;`
	`FCurveExpr: string;`
	`FCurveNum: longint;`
	`FCurvePositions: TPointsSet;`
	`FCurves: TSelfCopiedCompList;`
	`FCurveScalingEnabled: boolean;`
	`FCurveTypeSelector: ICurveTypeSelector;`
	`FDoneProc: TThreadMethod;`
	`FEnableBackgroundVariation: boolean;`
	`FEnableFastMinimizer: boolean;`
	`FEndIndex: longint;`
	`FEndOfCycle: boolean;`
	`FExpProfile: TPointsSet;`
	`FMaxAcceptableRFactor: double;`
	`FMinimizer: TMinimizer;`
	`FParamNum: longint;`
	`FSavedBackground: TPointsSet;`
	`FShowCurMin: TShowCurMin;`
	`FTerminated: boolean;`
	`FUseCurveRanges: boolean;`
	`FUserDefinedParameters: Curve_parameters;`
	`Fx0: double;`

Methods

	`constructor Create(AOwner: TComponent; AEnableBackgroundVariation: boolean; ACurveScalingEnabled: boolean); overload;`
	`destructor Destroy; override;`
	`function GetAllDone: boolean; virtual;`
	`function GetCalcProfile: TPointsSet;`
	`function GetCurAbsMin: double; virtual;`
	`function GetCurMin: double; virtual;`
	`function GetCurMinInitialized: boolean; virtual;`
	`function GetCurSqrMin: double; virtual;`
	`function GetCurvePositions: TPointsSet;`
	`function GetCurves: TSelfCopiedCompList;`
	`function GetScalingFactor: double;`
	`function CreatePatternInstance(x0: double): TCurvePointsSet;`
	`function DeleteCurvesWithSmallAmplitude: boolean;`
	`function DeleteCurveWithMaxExpDerivative(var Deleted: TCurvePointsSet): boolean;`
	`function DeleteCurveWithMinimalAmplitude(var Deleted: TCurvePointsSet): boolean;`
	`function EndOfCalculation: boolean;`
	`function EndOfCycle: boolean;`
	`function GetAbsRFactor: double;`
	`function GetCalcProfileIntegral: double;`
	`function GetFunc: double;`
	`function GetOptimizingRFactor: double;`
	`function GetParam: double;`
	`function GetProfileIntegral: double;`
	`function GetRFactor: double;`
	`function GetSqrRFactor: double;`
	`function GetVariationStep: double;`
	`function MinimumStepAchieved: boolean;`
	`procedure ComputeProfile;`
	`procedure InitCurve(TupleList: TMSCRCurveList; Curve: TCurvePointsSet);`
	`procedure MinimizeDifference; virtual;`
	`procedure MinimizeDifferenceAgain; virtual;`
	`procedure MinimizeNumberOfCurves; virtual;`
	`procedure RecreateCurves(TupleList: TMSCRCurveList);`
	`procedure SetCurvePositions(ACurvePositions: TPointsSet);`
	`procedure SetProfilePointsSet(APointsSet: TPointsSet);`
	`procedure SetSpecialCurve(ACurveExpr: string; AParams: Curve_parameters);`
	`procedure StopAsyncOper; virtual;`
	`procedure AddCurveToProfile(PS: TPointsSet);`
	`procedure AddPointToCurvePositions(XValue: double);`
	`procedure BackupCurveParameters;`
	`procedure CalcInitHash(Curve: TCurvePointsSet);`
	`procedure ComputeCurveSum;`
	`procedure ComputeFunc;`
	`procedure CreateDHSMinimizer;`
	`procedure CreateFastMinimizer;`
	`procedure DeletePoint(var Points: TPointsSet; XValue: double);`
	`procedure DivideVariationStepBy2;`
	`procedure Done; virtual;`
	`procedure InitializeVariationSteps;`
	`procedure MinimizeNumberOfCurvesAlg;`
	`procedure MultiplyVariationStep(Factor: double);`
	`procedure Optimization;`
	`procedure RestoreCurveParameters;`
	`procedure SetFirstParam;`
	`procedure SetNextParam;`
	`procedure SetParam(NewParamValue: double);`
	`procedure SetVariationStep(NewStepValue: double);`
	`procedure ShowCurMin; virtual;`
	`procedure SubbCurveFromProfile(PS: TPointsSet);`

Properties

	`property BegIndex: longint read FBegIndex write FBegIndex;`
	`property EndIndex: longint read FEndIndex write FEndIndex;`
	`property MaxAcceptableRFactor: double write FMaxAcceptableRFactor;`
	`property ServerDoneProc: TThreadMethod read FDoneProc write FDoneProc;`
	`property ServerShowCurMin: TThreadMethod read FShowCurMin write FShowCurMin;`

Description

Fields

	`FA: double;`
Background parameters.

	`FAllDone: boolean;`
Flag indicating that asynchronous operation executed as subtask was Terminated. For this class is always True for now because the class does not support asynchronous operations.

	`FB: double;`
Background parameters.

	`FBackground: TPointsSet;`
List of background points.

	`FBackgroundVaryingFlag: boolean;`
Flag indicating that amplitudes of background points are variated at the moment.

	`FBackgroundVaryingIndex: longint;`
Index of background point amplitude of which is variated at the moment.

	`FBackgroundWasSaved: boolean;`

	`FBegIndex: longint;`

	`FC: double;`
Background parameters.

	`FCalcProfile: TPointsSet;`
The calculated profile. Every value is calculated as a sum of values of corresponding points of every curve (specimen) and background.

	`FCommonVariableParameters: Curve_parameters;`
List of parameters of curves which are common for all the instances.

	`FCommonVaryingFlag: boolean;`
Flag indicating that common parameters are variated at the moment.

	`FCommonVaryingIndex: longint;`
Index of common parameter which is variated at the moment.

	`FCurAbsMin: double;`

	`FCurMin: double;`
Current minimum value of R-factor by which maximal acceptable value is set up. Last achived minimum value is stored to avoid redundant computations and locks in multithreaded environment.

	`FCurMinInitialized: boolean;`

	`FCurSqrMin: double;`

	`FCurveExpr: string;`
Expression defining user curve type.

	`FCurveNum: longint;`
Index of pattern instance (specimen) parameters of which are variated at the moment.

	`FCurvePositions: TPointsSet;`
Contains positions of curves. Only X-coordinates are used.

	`FCurves: TSelfCopiedCompList;`
Set of curves used to model experimental data inside given interval.

	`FCurveScalingEnabled: boolean;`
Enables curve scaling. Generally it should be true, otherwise optimization could stuck in local minimum. However it could be set to false for some special curve types.

	`FCurveTypeSelector: ICurveTypeSelector;`

	`FDoneProc: TThreadMethod;`

	`FEnableBackgroundVariation: boolean;`
Enables background variation.

	`FEnableFastMinimizer: boolean;`
Enables fast optimization algorithm.

	`FEndIndex: longint;`

	`FEndOfCycle: boolean;`

	`FExpProfile: TPointsSet;`
Part of experimental profile corresponding to model interval.

	`FMaxAcceptableRFactor: double;`
Maximal acceptable value of R-factor for minimizing number of curves.

	`FMinimizer: TMinimizer;`
======================= dannye dlya optimizatora ====================

	`FParamNum: longint;`
Index of parameter of pattern instance which is variated at the moment.

	`FSavedBackground: TPointsSet;`

	`FShowCurMin: TShowCurMin;`

	`FTerminated: boolean;`
Flag signalling to terminate all internal loops.

	`FUseCurveRanges: boolean;`
The flag switches on using intervals in calculating R-factors. Using ranges is switched off when they are not given to accelerate computation.

	`FUserDefinedParameters: Curve_parameters;`
Parameters of user defined curve. Parameters are given from the caller. The object is used to construct curve instances.

	`Fx0: double;`
Background parameters.

Methods

	`constructor Create(AOwner: TComponent; AEnableBackgroundVariation: boolean; ACurveScalingEnabled: boolean); overload;`

	`destructor Destroy; override;`

	`function GetAllDone: boolean; virtual;`

	`function GetCalcProfile: TPointsSet;`
Returns final calculated profile.

	`function GetCurAbsMin: double; virtual;`

	`function GetCurMin: double; virtual;`
Returns current minimal achived value of R-factor (FCurMin).

	`function GetCurMinInitialized: boolean; virtual;`

	`function GetCurSqrMin: double; virtual;`

	`function GetCurvePositions: TPointsSet;`
Returns final list of curve positions.

	`function GetCurves: TSelfCopiedCompList;`
Returns final set of model curves (pattern instances).

	`function GetScalingFactor: double;`
Returns the factor scaling calculated points up to scale of experimental data.

	`function CreatePatternInstance(x0: double): TCurvePointsSet;`

	`function DeleteCurvesWithSmallAmplitude: boolean;`
Removes from list of curve positions those points for which calculated curves have zero amplitude.

	`function DeleteCurveWithMaxExpDerivative(var Deleted: TCurvePointsSet): boolean;`
Removes from list of curve positions the point in which experimental profile has maximal derivative.

	`function DeleteCurveWithMinimalAmplitude(var Deleted: TCurvePointsSet): boolean;`
Deletes from list of curve positions the point in which amplitude of curve is minimal.

	`function EndOfCalculation: boolean;`
Returns flag indicating termination of the calculation.

	`function EndOfCycle: boolean;`
Returns True at the end of iteration cycle.

	`function GetAbsRFactor: double;`

	`function GetCalcProfileIntegral: double;`

	`function GetFunc: double;`
Calculates R-factor.

	`function GetOptimizingRFactor: double;`
Calculates R-factor used for optimization.

	`function GetParam: double;`
Returns variable parameter value.

	`function GetProfileIntegral: double;`

	`function GetRFactor: double;`
Calculates R-factor used for comparison with maximal acceptable value.

	`function GetSqrRFactor: double;`

	`function GetVariationStep: double;`
Returns initial variation step for current variable parameter.

	`function MinimumStepAchieved: boolean;`

	`procedure ComputeProfile;`
Recalculates all pattern instances and FBackground. Calculates resulting profile.

	`procedure InitCurve(TupleList: TMSCRCurveList; Curve: TCurvePointsSet);`
Searches pattern specimen by hash and sets its parameters from the given list.

	`procedure MinimizeDifference; virtual;`
Fits curves starting from given parameter set (initially or repeatedly).

	`procedure MinimizeDifferenceAgain; virtual;`

	`procedure MinimizeNumberOfCurves; virtual;`
Searches set of curves fitting exprerimental data with given accuracy sequentially decreasing number of such curves.

	`procedure RecreateCurves(TupleList: TMSCRCurveList);`
Recreates pattern instances (curves). It should be public for initial calculation of R-factor for overall profile.

	`procedure SetCurvePositions(ACurvePositions: TPointsSet);`

	`procedure SetProfilePointsSet(APointsSet: TPointsSet);`
Sets up experimental profile data.

	`procedure SetSpecialCurve(ACurveExpr: string; AParams: Curve_parameters);`

	`procedure StopAsyncOper; virtual;`
Sets up termination flags and returns.

	`procedure AddCurveToProfile(PS: TPointsSet);`

	`procedure AddPointToCurvePositions(XValue: double);`

	`procedure BackupCurveParameters;`
Low-level methods of algorithms.

	`procedure CalcInitHash(Curve: TCurvePointsSet);`
Calculates hash of initial values of parameters of pattern instance.

	`procedure ComputeCurveSum;`
Sums all pattern instances and FBackground into single calculated profile.

	`procedure ComputeFunc;`
Computes evaluation function.

	`procedure CreateDHSMinimizer;`
Creates downhill simplex algorithm for the 2nd step of 2-stage processing.

	`procedure CreateFastMinimizer;`
Creates fast optimization algorithm for the 1th step of 2-stage processing, by default is disabled. TODO: Make configurable.

	`procedure DeletePoint(var Points: TPointsSet; XValue: double);`
Deletes poins with given X from the list passed via parameter.

	`procedure DivideVariationStepBy2;`
Divides all optimization steps by 2. Iterface method for TSimpleMinimizer2.

	`procedure Done; virtual;`
Notifies service about finishing computation.

	`procedure InitializeVariationSteps;`

	`procedure MinimizeNumberOfCurvesAlg;`
Searches for set of curves fitting experimental profile with given accuracy sequentially decreasing number of curves.

	`procedure MultiplyVariationStep(Factor: double);`

	`procedure Optimization;`
Executes cycle of fitting of parameters of curves.

	`procedure RestoreCurveParameters;`

	`procedure SetFirstParam;`
Sets iteration to the first variable parameter.

	`procedure SetNextParam;`
Moves iteration to next variable parameter.

	`procedure SetParam(NewParamValue: double);`
Sets variable parameter value.

	`procedure SetVariationStep(NewStepValue: double);`
Does nothing. Should be implemented because is used by pointer. See OnSetStep.

	`procedure ShowCurMin; virtual;`
Notifies service about achievement of new minimum value. This method recomputes data if necessary to be in consistent state with minimum R-factor value.

	`procedure SubbCurveFromProfile(PS: TPointsSet);`

Properties

	`property BegIndex: longint read FBegIndex write FBegIndex;`
Attributes store indexes of begin and end of the task interval for optimal rebuilding overall resulting profile.

	`property EndIndex: longint read FEndIndex write FEndIndex;`

	`property MaxAcceptableRFactor: double write FMaxAcceptableRFactor;`

	`property ServerDoneProc: TThreadMethod read FDoneProc write FDoneProc;`

	`property ServerShowCurMin: TThreadMethod read FShowCurMin write FShowCurMin;`
Callback to update information at achieving new minimum.

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