Nothing
# Various procedures with metals
# Delete metal from molecule by name
mol_delete_metal <- function(mol, mname) {
natoms <- length(mol$atoms)
mask <- rep(TRUE, natoms)
for (iatom in 1:natoms) {
atom <- mol$atoms[[iatom]]
if (atom$el == mname) {mask[iatom] <- FALSE}
}
substr_mask(mol, mask)
}
# Delete metal from molecular database by name
mdb_delete_metal <- function(mdb, mname) {
ncomp <- length(mdb)
mdb_new <- list()
for (imol in 1:ncomp) {
mol <- mdb[[imol]]
mol_new <- mol_delete_metal(mol, mname)
mdb_new[[imol]] <- mol_new
}
mdb_new
}
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