write_mopac_input_file: Writes MOPAC inpout file with Cartesian coordinates

In conmolfields: Continuous molecular fields

Description

Writes MOPAC inpout file with Cartesian coordinates

Usage

write_mopac_input_file(mol, fname) 

Arguments

mol
fname

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
# Writes MOPAC inpout file with Cartesian coordinates
write_mopac_input_file <- function(mol, fname) {
  charge <- get_mol_charge(mol)
  natoms <- length(mol$atoms)
  of <- file(fname, "w")
  cat(sprintf("AUX LARGE CHARGE=%g GEO_REF=\"SELF\" SUPER\n", charge), file=of)
  cat("\n", file=of)
  cat("\n", file=of)
  for (iatom in 1:natoms) {
    atom <- mol$atoms[[iatom]]
    cat(sprintf("%-2s%9.5f 1%9.5f 1%9.5f 1\n", atom$el, atom$x, atom$y, atom$z), file=of)
  }
  close(of)
}

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