gen_atomlists: Generate atom lists

In conmolfields: Continuous molecular fields

Description

Generate atom lists

Usage

gen_atomlists(mdb, field, field_family)

Arguments

mdb
field
field_family

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
  }

conmolfields documentation built on May 2, 2019, 4:18 p.m.