Package etomica.virial

Interface MayerFunctionNonAdditive

All Known Implementing Classes:

MayerFunctionMolecularThreeBody, MayerFunctionNonAdditiveFull, MayerFunctionSphericalThreeBody, MayerFunctionThreeBody

public interface MayerFunctionNonAdditive

Interface for a Mayer f-function, which takes 3+ atoms and returns exp(-(u(atoms)-u(pairs))/kT) - 1

Method Summary

Modifier and Type	Method	Description
double	f(IMoleculeList molecules, double[] r2, double beta)	returns exp(-beta*(U - Upair)) r2 is listed in the order (0,1),(0,2)...(0,n-1),(1,2),(1,3)...(1,n-1)...(n-2,n-1)
double	f(IMoleculeList molecules, int nMolecules, int[] moleculeIndices, double[] r2, double beta)	returns exp(-beta*(U - Upair)) This method allows an implementation to operate on distances and indices instead of molecules.
void	setBox(Box box)

Method Detail

f

double f(IMoleculeList molecules,
         double[] r2,
         double beta)

returns exp(-beta*(U - Upair)) r2 is listed in the order (0,1),(0,2)...(0,n-1),(1,2),(1,3)...(1,n-1)...(n-2,n-1)

f

double f(IMoleculeList molecules,
         int nMolecules,
         int[] moleculeIndices,
         double[] r2,
         double beta)

returns exp(-beta*(U - Upair)) This method allows an implementation to operate on distances and indices instead of molecules. The arrays can be longer than needed for nMolecules (extra elements will be ignored).

setBox

void setBox(Box box)