Creation of atom lists

make_atom_lists(ft, mdb)

Arguments

ft

mdb

Details

Value

References

Note

See also

Examples

##---- 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] } } }