#!/bin/bash

f=${1/\.out}

if [ ! -e $f.out ]        ; then echo 'file?' ; exit 1 ; fi
if ! grep -q 'NMR' $f.out ; then echo 'nmr?'  ; exit 1 ; fi
if [ -e $f.nmr ]          ; then echo 'file!' ; exit 1 ; fi

shiftpar=$(grep 'shift' $f.out)

echo                 >  $f.nmr
echo "$shiftpar"     >> $f.nmr
echo                 >> $f.nmr

shifts=$(echo "$shiftpar" | awk '{print $7}')
echo '$molecule'     >> $f.nmr
echo ' cart'         >> $f.nmr
sed -n '/Atomic/,/#/p' $f.out | head --lines=-1 | tail --lines=+2 | (
  for sh in $shifts; do
    read ac; echo "  $ac   type=$sh" ;
  done)              >> $f.nmr
echo -e '$end\n'     >> $f.nmr

cat $f.nmr