cmf_kernel_al {conmolfields} | R Documentation |
Computation of the kernel that compares fields of two molecules
with specified atom lists
Description
Computation of the kernel that compares fields of two molecules
with specified atom lists
Usage
cmf_kernel_al(ft, mol1, mol2, alpha, atomlist1, atomlist2)
Arguments
ft |
|
mol1 |
|
mol2 |
|
alpha |
|
aromlist1 |
|
atomlist2 |
|
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
}
[Package
conmolfields version 0.0-19
Index]