gen_atomlists_ind {conmolfields}R Documentation

Generate atom lists for continuous indicator field

Description

Generate atom lists for continuous indicator field

Usage

gen_atomlists_ind(mdb, field)

Arguments

mdb
field

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) 
{
    nmols <- length(mdb)
    atomlists <- list()
    for (imol in 1:nmols) {
        mol <- mdb[[imol]]
        natoms <- length(mol$atoms)
        al <- list()
        for (iatom in 1:natoms) {
            atom <- mol$atoms[[iatom]]
            if (atom$syb == field) 
                al <- c(al, iatom)
        }
        atomlists[[imol]] <- al
    }
    atomlists
  }

[Package conmolfields version 0.0-19 Index]