Description Usage Arguments Examples
Computation of the kernel that compares fields of two molecules
1 | cmf_kernel(ft, mol1, mol2, alpha)
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ft |
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mol1 |
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mol2 |
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alpha |
1 2 3 4 5 6 7 8 9 10 11 12 | ##---- Should be DIRECTLY executable !! ----
##-- ==> Define data, use random,
##-- or do help(data=index) for the standard data sets.
## The function is currently defined as
function(ft, mol1, mol2, alpha) {
natoms1 <- length(mol1$atoms)
natoms2 <- length(mol2$atoms)
atomlist1 <- 1:natoms1
atomlist2 <- 1:natoms2
cmf_kernel_al(ft, mol1, mol2, alpha, atomlist1, atomlist2)
}
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