make_atom_lists {conmolfields}R Documentation

Creation of atom lists

Description

Creation of atom lists

Usage


make_atom_lists(ft, mdb)

Arguments

ft
mdb

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]	  
	}

}
}

[Package conmolfields version 0.0-19 Index]