#!/bin/bash

##################################################################
# ONISTRUCT                                                      #
# CREATED 09/11/10                                               #
# LAST MODIFIED 09/11/10                                         #
# LEE THOMPSON                                                   #
# This Program takes the output of a calculation and adds PDB    #
# data.                                                          #
################################################################## 

echo 'Enter original .com file containing PDB data'
read INT
echo 'Enter .com file from .fchk output'
read FCHK

grep 'ResNum' $INT > $INT.dat
echo -ne "$(cat $INT.dat | cut -d ' ' -f 2 ) \n" > $INT.tmp1
echo -ne "$(cat $INT.dat | cut -d '(' -f 1 ) \n" > $INT.tmp2

N=$(cat $INT.tmp1 | wc -l) 

for i in $(seq 1 $N)
do  
line1=`tail --lines=+$i $INT.tmp1 | head -1`
line2=`tail --lines=+$i $INT.tmp2 | head -1`
M=$((i+6))
echo -ne "$M,$M s/$line2/$line1/ \n" >> sedscript
done

sed -f sedscript < $FCHK > out.com

rm -rf $INT.tmp*
rm -rf sedscript
rm -rf $INT.dat

exit