Description Usage Arguments Examples
Computation of the kernel that compares fields of two molecules with specified atom lists
1 | cmf_kernel_al(ft, mol1, mol2, alpha, atomlist1, atomlist2)
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ft |
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mol1 |
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mol2 |
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alpha |
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aromlist1 |
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atomlist2 |
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 | ##---- 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
}
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