gov.nasa.javaGenes.forceFields
Class Tersoff
java.lang.Object
gov.nasa.javaGenes.forceFields.Potential
gov.nasa.javaGenes.forceFields.Tersoff
- public class Tersoff
- extends Potential
Implements the Tersoff potential.
Derived from "Modeling solid-state chemistry: Interatomic potentials for multicomponent systems,"
J. Tersoff, Physical Review B, 15 March 1989, volume 39, number 8, pages 556-558.
Methods inherited from class java.lang.Object |
clone, equals, finalize, getClass, hashCode, notify, notifyAll, wait, wait, wait |
alleles
protected AlleleTemplate alleles
chromosome
protected Chromosome chromosome
elements
protected AtomicSpecies[] elements
speciesMap
protected Species2IndexMap speciesMap
Tersoff
public Tersoff(AtomicSpecies[] elementsIn)
Tersoff
public Tersoff()
- only use for C, Si
getSpecies2IndexMap
public Species2IndexMap getSpecies2IndexMap()
mustModel
public void mustModel(ManyMultiBodiesForOneEnergy bodies)
- Overrides:
mustModel
in class Potential
getAlleles
public AlleleTemplate getAlleles()
- Specified by:
getAlleles
in class Potential
getChromosome
public Chromosome getChromosome()
initialize
public void initialize()
- must be called before anything else.
initializeCSi
public void initializeCSi()
evolve_c2d2betaN_Only
public void evolve_c2d2betaN_Only()
evolveSiOnly
public void evolveSiOnly()
setChromosome
public void setChromosome(Chromosome chromosome)
- put the chromosome parameters in for future getEnergy calls
- Specified by:
setChromosome
in class Potential
- Parameters:
chromosome
- use this chromosome to establish the parameters of the potential
getEnergy
public double getEnergy(MultiBodiesForOneEnergy bodies)
- Calculate the energies for a set of multi-bodies.
PERFORMANCE: doesn't optimize for repeditive two-body calculations.
That's not in the inner loop so might not matter that much.
- Overrides:
getEnergy
in class Potential
cutOffDistance
public double cutOffDistance(int s1,
int s2)