Computation of the kernel that compares fields of two molecules with specified atom lists
cmf_kernel_al(ft, mol1, mol2, alpha, atomlist1, atomlist2)
ft | |
---|---|
mol1 | |
mol2 | |
alpha | |
aromlist1 | |
atomlist2 |
##---- 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 }