Description Usage Arguments Examples
Generate atom lists for generic molecular field
1 |
mdb |
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
function (mdb)
{
nmols <- length(mdb)
atomlists <- list()
for (imol in 1:nmols) {
mol <- mdb[[imol]]
natoms <- length(mol$atoms)
atomlists[[imol]] <- 1:natoms
}
atomlists
}
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