#include <FitObject.h>

Inheritance diagram for atomicrex::FitObject:

Public Member Functions
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 void	assignAbsoluteWeights (double absoluteWeight)
	Recursively assigns absolute weights to the properties of this object and its sub-objects.

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.

virtual void	print (MsgLogger &stream)
	Outputs the name of the object.

virtual void	parse (XML::Element element)
	Parses the base parameters, common to structures, groups, and potentials, from the XML element in the job file.

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 Member Functions
	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.

Protected Attributes
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.

Detailed Description

This is the abstract base class for potentials, atomic structures, properties and groups.

A FitObject has (a) degrees of freedom that are varied during the fitting process. (b) properties that are fitted to a target value during the fitting process. (c) sub-objects which in turn can have properties and DOFs.

Member Function Documentation

◆ outputEnabled()

bool atomicrex::FitObject::outputEnabled ( ) const

inline

Returns whether this object and it's children are calculated and displayed at the end of the fitting process.

◆ setOutputEnabled()

void atomicrex::FitObject::setOutputEnabled ( bool enable )

inline

Sets whether this object and it's children are calculated and displayed at the end of the fitting process.

Member Data Documentation

◆ _outputEnabled

bool atomicrex::FitObject::_outputEnabled = true

protected

Controls whether this object and it's children are calculated and displayed at the end of the fitting process.

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

FitObject.h
FitObject.cpp

Public Member Functions