#include <AtomVectorProperty.h>
Inheritance diagram for atomicrex::AtomVectorProperty:
Public Member Functions | |
| AtomVectorProperty () | |
| Default constructor. | |
| AtomVectorProperty (const FPString &id, const FPString &units, FitJob *job) | |
| Initialization constructor. | |
| bool | outputAllEnabled () const |
| Returns whether this property is calculated and displayed at the end of the fitting process. | |
| void | setOutputAllEnabled (bool enable) |
| Sets whether this property is calculated and displayed at the end of the fitting process. | |
| void | setAtomCount (int numAtoms) |
| Allocates memory to store the property values for the given number of atoms (without ghost atoms). | |
| int | atomCount () |
| Retrieve number of atoms. | |
| virtual double | residual (ResidualNorm norm) const override |
| Returns the residual of this property used for fitting. | |
| void | setTargetValue (int atomIndex, const Vector3 &value) |
| Set the target values. | |
| const std::vector< Vector3 > & | values () const |
| Returns the current computed values of the vector property. | |
| std::vector< Vector3 > & | values () |
| Returns the current computed values of the vector property. | |
| std::vector< Vector3 > & | targetValues () |
| Returns the target values of the vector property. | |
| const std::vector< Vector3 > & | targetValues () const |
| virtual void | print (MsgLogger &stream) override |
| Outputs the current value of the 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::FitProperty | |
| 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. | |
| 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 | 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. | |
| 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 | |
| std::vector< Vector3 > | _computedValues |
| This holds the computed values for the property. | |
| std::vector< Vector3 > | _targetValues |
| The target values. | |
| bool | _outputAllEnabled = false |
| Controls whether all elements of the vector are to printed if output is enabled. | |
| bool | _hasTargetValues = false |
| Indicates that the target values have been set for this fit property. | |
| Protected Attributes inherited from atomicrex::FitProperty | |
| 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. | |
Additional Inherited Members | |
| Public Types inherited from atomicrex::FitProperty | |
| enum | ResidualNorm { UserDefined, Squared, SquaredRelative, AbsoluteDiff } |
| Specifies how residual contributions are calculated. More... | |
| 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 class implements a property that consists of an array of Vector3 values, which can be used for example to fit forces.
The documentation for this class was generated from the following files:
- AtomVectorProperty.h
- AtomVectorProperty.cpp
