gen_atomlists {conmolfields} | R Documentation |
Generate atom lists
Description
Generate atom lists
Usage
gen_atomlists(mdb, field, field_family)
Arguments
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
function (mdb, field, field_family)
{
atomlists <- list()
if (field_family == "PHCH") {
atomlists <- gen_atomlists_phch(mdb, field)
}
else if (field_family == "IND") {
atomlists <- gen_atomlists_ind(mdb, field)
}
else if (field_family == "MOPAC") {
atomlists <- gen_atomlists_mopac(mdb, field)
}
atomlists
}
[Package
conmolfields version 0.0-19
Index]