atomicrex::FitProperty Class Reference

#include <FitProperty.h>

Inheritance diagram for atomicrex::FitProperty:

Public Types
enum	ResidualNorm { UserDefined, Squared, SquaredRelative, AbsoluteDiff }
	Specifies how residual contributions are calculated. More...

Public Member Functions
	FitProperty ()
	Default constructor.
	FitProperty (const FPString &id, const FPString &units, FitJob *job)
	Initialization constructor.
void	initialize (const FPString &id, const FPString &units, FitJob *job)
	Initializes the property object. This method must be called if the default constructor was used to create this property.
virtual double	residual (ResidualNorm norm) const =0
	Returns the residual of this property used for fitting.
bool	shouldCompute (bool isFitting) const
	Returns whether this property should be computed because it is included in the fit and/or in the output.
virtual void	print (MsgLogger &stream) override
	Outputs the current value of the property.
virtual void	compute ()
	Lets the property object compute the current value of the property.
void	assignAbsoluteWeights (double absoluteWeight) override
	Recursively assigns absolute weights to the properties.
double	absoluteWeight () const
	Returns the absolute fit weight assigned to this object.
double	tolerance () const
	Returns the tolerance assigned to this fit property.
void	setTolerance (double tolerance)
	Sets the tolerance assigned to this fit property.
ResidualNorm	residualNorm () const
	Returns how residual contributions are calculated by this property.
const FPString &	units () const
	Returns the units of this property.
virtual void	parse (XML::Element propertyElement) override
	Parse the contents of the <property> element in the job file.
Public Member Functions inherited from atomicrex::FitObject
virtual	~FitObject ()=default
	Virtual destructor.
double	relativeWeight () const
	Returns the relative fit weight assigned to this object.
void	setRelativeWeight (double weight)
	Assigns a relative fit weight to this object.
virtual bool	computeProperties (bool isFitting)
	Computes all enabled properties of the object.
const std::vector< FitProperty * > &	properties () const
	Returns a list of fitting properties of this object.
void	listAllProperties (std::vector< FitProperty *> &list) const
	Builds a list of properties of this object and all its sub-objects.
FitProperty *	propertyById (const FPString &id) const
	Returns the property with the given ID.
const std::vector< DegreeOfFreedom * > &	DOF () const
	Returns a list of degrees of freedom of this object.
void	listAllDOF (std::vector< DegreeOfFreedom *> &list) const
	Builds a list of degrees of freedom of this object and all its sub-objects.
DegreeOfFreedom *	DOFById (const FPString &id, const FPString &tag=FPString()) const
	Returns the degree of freedom with the given ID (and tag).
virtual void	dofValueChanged (DegreeOfFreedom &dof)
	This callback function is called by the DOFs of this fit object each time when their values changes.
const std::vector< FitObject * > &	fitObjects () const
	Returns the list of FitObjects which are part of this group.
void	registerSubObject (FitObject *subobject, bool deleteOnShutdown=false)
	Registers a sub-object.
bool	fitEnabled () const
	Returns whether this object and it's children are included in the fit.
void	setFitEnabled (bool enable)
	Sets whether this object and it's children are included in the fit.
bool	outputEnabled () const
void	setOutputEnabled (bool enable)
const FPString &	id () const
	Returns the identifier of this object instance.
void	setId (const FPString &id)
	Sets the main identification tag.
const FPString &	tag () const
	Returns the assigned tag string.
void	setTag (const FPString &tag)
	Sets the complementary identification tag.
FitJob *	job () const
	Returns a pointer to the job to which this object belongs.
FitObject *	parent () const
	Returns the parent of this object in the hierarchy.

Protected Attributes
double	_absoluteWeight = 1.0
	The weight factor which is applied to the residual.
ResidualNorm	_residualNorm = Squared
	Specifies how residual contributions are calculated.
FPString	_units
	The units of this property.
Protected Attributes inherited from atomicrex::FitObject
bool	_fitEnabled = true
	Controls whether this object and it's children are included in the fit.
bool	_outputEnabled = true
FitJob *	_job = nullptr
	Pointer to the job this object belongs to.
FPString	_id
	The identifier string of this object instance.
double	_relativeWeight = 1.0
	The relative fit weight assigned to this object.

Friends
class	FitObject

Additional Inherited Members
Protected Member Functions inherited from atomicrex::FitObject
	FitObject ()
	Default Constructor.
	FitObject (const FPString &id, FitJob *job, const FPString &tag=FPString())
	Constructor.
void	registerProperty (FitProperty *prop, bool deleteOnShutdown=false)
	Registers a property of this object.
void	registerDOF (DegreeOfFreedom *dof)
	Registers a DOF of this object.

Detailed Description

This base class describes a computed property of an atomic structure (or of a potential).

The user can choose whether the property is included in the fit.

Member Enumeration Documentation

ResidualNorm

enum atomicrex::FitProperty::ResidualNorm

Specifies how residual contributions are calculated.

Enumerator
UserDefined	Indicates that the norm selected by the user should be used.
Squared	L2 norm, use squared difference from target value.
SquaredRelative	L2 norm, use square of difference from target value divided by target value.
AbsoluteDiff	L1 norm, absolute value of difference from target value.

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

• FitProperty.h
• FitProperty.cpp