A simple scalar degree of freedom that consists of a single value. More...
#include <DegreeOfFreedom.h>
Inheritance diagram for atomicrex::ScalarDOF:
Public Member Functions | |
| ScalarDOF (const FPString &id=FPString(), double defaultValue=0, double minValue=-std::numeric_limits< double >::infinity(), double maxValue=std::numeric_limits< double >::infinity()) | |
| Constructor. | |
| operator double () const | |
| Returns the current value of the DOF. | |
| double | getValue () |
| Returns the current value of the DoF. | |
| ScalarDOF & | operator= (double value) |
| Assigns a new value to the DOF. | |
| void | setValue (double value) |
| Assigns a new value to the DOF. | |
| double * | getValuePointer () |
| Returns a pointer to the internal storage field of this DoF. | |
| void | setInitialValue (double value) |
| Sets the initial value of this DOF. This also changes the current value to the same value. | |
| double | initialValue () const |
| Returns the initial value of this DOF. | |
| virtual void | reset () override |
| Resets the value of the DOF to what was given in the job file. | |
| virtual int | numScalars () override |
| Returns the number of scalar degrees of freedom this DOF is composed of. | |
| virtual void | exportValue (double *&dst) override |
| Lets the DOF export its current value(s) into the given value array. | |
| virtual void | importValue (const double *&src) override |
| Lets the DOF import its value(s) from the given value array. | |
| virtual void | print (MsgLogger &stream) override |
| Outputs the current value of the DOF. | |
| double | lowerBound () const |
| Returns the lower bound if this DOF has a constraint applied to it. | |
| bool | hasLowerBound () const |
| Returns whether this DOF has a lower bound constraint applied to it. | |
| void | setLowerBound (double lowerBound) |
| Sets a lower bound constraint on this DOF. | |
| double | upperBound () const |
| Returns the upper bound if this DOF has a constraint applied to it. | |
| bool | hasUpperBound () const |
| Returns whether this DOF has an upper bound constraint applied to it. | |
| void | setUpperBound (double upperBound) |
| Sets an upper bound constraint on this DOF. | |
| virtual bool | hasBoundConstraints () const override |
| Returns whether this DOF has any bound constraints applied to it. | |
| virtual bool | satisfiesBoundConstraints () const override |
| Returns whether this DOF satisfies the bound constraints applied to it. | |
| virtual void | getBoundConstraints (std::vector< Minimizer::BoundConstraints >::iterator &types, std::vector< double >::iterator &lowerBounds, std::vector< double >::iterator &upperBounds) override |
| Lets the DOF write its constraints information to the given linear arrays. | |
| bool | setEqualTo (ScalarDOF *masterDOF) |
| Sets this DOF to be equal to another DOF. More... | |
| virtual void | parseFit (XML::Element fitElement) override |
| Parse the contents of the <fit> element in the job file. | |
| virtual void | parseRelax (XML::Element relaxElement) override |
| Parse the contents of the <relax> element in the job file. | |
| void | parseSetEqualToAttribute (XML::Element element) |
| Parses the 'equalto' attribute and links the DOF to another master DOF. | |
| virtual XML::OElement | generateXMLValueDefinition () const override |
| Produces an XML representation of the DOF's current value. | |
| virtual XML::OElement | generateXMLFitDefinition () const override |
| Produces an XML representation of the DOF's fit settings. | |
 Public Member Functions inherited from atomicrex::DegreeOfFreedom | |
| DegreeOfFreedom (const FPString &id=FPString(), const FPString &tag=FPString()) | |
| Constructor. More... | |
| virtual | ~DegreeOfFreedom () |
| Virtual destructor. | |
| const FPString & | id () const |
| Return the identifier of this degree of freedom. | |
| void | setId (const FPString &id) |
| Sets the identifier of this degree of freedom. | |
| const FPString & | tag () const |
| Returns the tag on this DOF. | |
| void | setTag (const FPString &tag) |
| Sets the tag on this DOF. | |
| bool | fitEnabled () const |
| Returns whether this DOF should be varied during the fitting process. | |
| void | setFitEnabled (bool enable) |
| Sets whether this DOF should be varied during the fitting process. | |
| bool | relax () const |
| Returns whether this DOF should be relaxed during each iteration when fitting. | |
| void | setRelax (bool enable) |
| Sets whether this DOF is being relaxed during each iteration when fitting. | |
| FitObject * | object () const |
| Returns a pointer to the potential or structure to which this DOF belongs. | |
| bool | resetBeforeRelax () const |
| void | setResetBeforeRelax (bool enableReset) |
Detailed Description
A simple scalar degree of freedom that consists of a single value.
Member Function Documentation
◆ setEqualTo()
| bool atomicrex::ScalarDOF::setEqualTo | ( | ScalarDOF * | masterDOF | ) |
Sets this DOF to be equal to another DOF.
After calling this function the DOF will no longer be a real DOF. Every time the master DOF changes, the value of this DOF will be updated accordingly.
The documentation for this class was generated from the following files:
- DegreeOfFreedom.h
- DegreeOfFreedom.cpp
