This DOF manages the atomic positions in a structure. More...
#include <AtomCoordinatesDOF.h>
Inheritance diagram for atomicrex::AtomCoordinatesDOF:
Public Member Functions | |
| AtomCoordinatesDOF () | |
| Constructor. | |
| 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. | |
| AtomicStructure * | structure () const |
| Returns the structure to which this DOF belongs. | |
| virtual void | reset () override |
| Resets the value of the DOF to what was given in the job file. | |
 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. | |
| virtual bool | hasBoundConstraints () const |
| Returns whether this DOF has any bound constraints applied to it. | |
| virtual bool | satisfiesBoundConstraints () const |
| 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) |
| Lets the DOF write its constraints information to the given linear arrays. | |
| virtual void | print (MsgLogger &stream) |
| Outputs the current value of the DOF. | |
| bool | resetBeforeRelax () const |
| void | setResetBeforeRelax (bool enableReset) |
| virtual void | parseFit (XML::Element fitElement) |
| Parse the contents of the <fit> element in the job file. | |
| virtual void | parseRelax (XML::Element relaxElement) |
| Parse the contents of the <relax> element in the job file. | |
| virtual XML::OElement | generateXMLValueDefinition () const |
| Produces an XML representation of the DOF's current value. | |
| virtual XML::OElement | generateXMLFitDefinition () const |
| Produces an XML representation of the DOF's fit settings. | |
Detailed Description
This DOF manages the atomic positions in a structure.
It allows to relax these positions to minimize the energy of the structure. Note that this DOF does not store the atomic coordinates. It only provides a facade for the atomic positions stored by the AtomicStructure class.
The documentation for this class was generated from the following files:
- AtomCoordinatesDOF.h
- AtomCoordinatesDOF.cpp
