This class defines a Lennard-Jones potential. More...
#include <LennardJonesPotential.h>
Inheritance diagram for atomicrex::LennardJonesPotential:
Public Member Functions | |
| LennardJonesPotential (const FPString &id, FitJob *job) | |
| Constructor. | |
| virtual double | cutoff () const override |
| Returns the maximum cutoff of the potential. | |
| virtual double | computeEnergyAndForces (AtomicStructure &structure, NeighborList &neighborList) override |
| Computes the total energy and forces of the structure. | |
| virtual double | computeEnergy (AtomicStructure &structure, NeighborList &neighborList) override |
| Computes the total energy of the structure. | |
| virtual void | parse (XML::Element potentialElement) override |
| Parses any potential-specific parameters in the XML element in the job file. | |
| virtual XML::OElement | generateXMLDefinition () override |
 Public Member Functions inherited from atomicrex::Potential | |
| Potential (const FPString &id, FitJob *job, const FPString &tag=FPString()) | |
| Constructor. | |
| void | enableInteraction (int speciesA, int speciesB) |
| Enables the interaction between two atom types. | |
| bool | interacting (int speciesA, int speciesB) const |
| Returns whether the interaction between two atom types is enabled for this potential. | |
| bool | isAtomTypeEnabled (int species) const |
| virtual void | outputResults () |
| virtual size_t | perAtomDataSize () const |
| virtual size_t | perBondDataSize () const |
| virtual void | preparePotential () |
| 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 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. | |
| 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. | |
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. | |
| 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. | |
Detailed Description
This class defines a Lennard-Jones potential.
The potential has the following functional form
![\[ E = \sum_{ij} V(r_{ij}) \]](form_30.png)
where
![\[ V(r) = 4 \varepsilon \left[ \left(\frac{\sigma}{r}\right)^{12} - \left(\frac{\sigma}{r}\right)^{6} \right] \]](form_31.png)
. Here, 
and are the two potential parameters that, respectively, define energy and length scale. The potential is truncated beyond a certain cutoff.
The following code snippet, to be inserted in the potentials block, illustrates the definition of this potential type in the input file.
Member Function Documentation
◆ generateXMLDefinition()
|
overridevirtual |
Produces an XML representation of the potential's current parameter values and DOFs that can be used as input in a subsequent fit job.
Reimplemented from atomicrex::Potential.
The documentation for this class was generated from the following files:
- LennardJonesPotential.h
- LennardJonesPotential.cpp
