Indicator kernel

cmf_indicator_kernel(mol1, mol2, alpha, syb_type)

Arguments

mol1

mol2

alpha

syb_type

Details

Value

References

Note

See also

Examples

##---- Should be DIRECTLY executable !! ---- ##-- ==> Define data, use random, ##-- or do help(data=index) for the standard data sets. ## The function is currently defined as cmf_indicator_kernel <- function(mol1, mol2, alpha, syb_type) { res <- 0.0 natoms1 <- length(mol1$atoms) natoms2 <- length(mol2$atoms) for (iatom1 in 1:natoms1) { atom1 <- mol1$atoms[[iatom1]] if(atom1$syb != syb_type) next for (iatom2 in 1:natoms2) { atom2 <- mol2$atoms[[iatom2]] if(atom2$syb != syb_type) next dist2 <- eucldist2(atom1, atom2) res <- res + exp(- alpha * dist2 / 4.0) } } coef <- sqrt(pi^3 / alpha^3) res <- coef * res res }