Description Usage Arguments Examples
Creation of atom lists
1 | make_atom_lists(ft, mdb)
|
ft |
|
mdb |
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 | ##---- Should be DIRECTLY executable !! ----
##-- ==> Define data, use random,
##-- or do help(data=index) for the standard data sets.
## The function is currently defined as
make_atom_lists <- function(ft, mdb) {
atomlists <- list()
ncomp <- length(mdb)
for (imol in 1:ncomp) {
mol <- mdb[[imol]]
natoms <- length(mol$atoms)
atomlist <- 1:natoms
if (ft %in% heavy_atom_fields) {
isheavy <- logical(natoms)
for (i in 1:natoms) isheavy[i] <- mol$atoms[[i]]$el != "H"
atomlist <- atomlist[isheavy]
}
}
}
|
Add the following code to your website.
For more information on customizing the embed code, read Embedding Snippets.