Computation of the kernel that compares fields of two molecules with specified atom lists

cmf_kernel_al(ft, mol1, mol2, alpha, atomlist1, atomlist2)

Arguments

ft

mol1

mol2

alpha

aromlist1

atomlist2

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_kernel_al <- function(ft, mol1, mol2, alpha, atomlist1, atomlist2) { res <- 0.0 for (iatom1 in atomlist1) { atom1 <- mol1$atoms[[iatom1]] for (iatom2 in atomlist2) { atom2 <- mol2$atoms[[iatom2]] res <- res + cmf_aa_kernel(ft, atom1, atom2, alpha) } } res }