Description Usage Arguments Examples
Generate atom lists for continuous indicator field
1 | gen_atomlists_ind(mdb, field)
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mdb |
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field |
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 | ##---- 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, field)
{
nmols <- length(mdb)
atomlists <- list()
for (imol in 1:nmols) {
mol <- mdb[[imol]]
natoms <- length(mol$atoms)
al <- list()
for (iatom in 1:natoms) {
atom <- mol$atoms[[iatom]]
if (atom$syb == field)
al <- c(al, iatom)
}
atomlists[[imol]] <- al
}
atomlists
}
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