#!/bin/bash

#Name des Systems:
SYSTEMNAME=TFSI
#Hier werden die dihedrals eingelesen:
D8START=0 	#DEFAULT 0
D8END=360	#DEFAULT 360
INCREMENT=5	#DEFAULT 5
#Ausgabe der Übersicht:
WORKLOAD=$[D8END-D8START]
WORKLOAD=$[WORKLOAD/INCREMENT]
WORKLOAD=$[(WORKLOAD+1)*(WORKLOAD+1)]
echo Scan from $D8START to $D8END in $INCREMENT steps
echo create $WORKLOAD .com files. Return to start.
read
sed -i '{
		s/XXXX/'$WORKLOAD'/
		s/YYYY/'$SYSTEMNAME'/
		}' gau2D.pbs
sed -i '{
		s/XXXX/'$WORKLOAD'/
		s/YYYY/'$SYSTEMNAME'/
		}' gauMP2.pbs
#Create List file, important for later!
cat /dev/null > list
cat /dev/null > comlist
#Start der Schleifen.
ZAEHLER=$D8START
let D9END=D8END+1
let D8END=D8END+1
while [[ $ZAEHLER -lt $D8END ]]; do
		D9START=$D8START
		while [[ $D9START -lt $D9END ]]; do
			FILENAME=$SYSTEMNAME"_"$ZAEHLER"_"$D9START
			echo $FILENAME >> list
			echo $FILENAME.com >> comlist
				sed '{
					s/XXXX/'$ZAEHLER'.0/
					s/YYYY/'$D9START'.0/
					s/PLATZHALTER/'$FILENAME'/
					}' $SYSTEMNAME.com > $FILENAME.com	
			let D9START=D9START+INCREMENT
		done
	let ZAEHLER=ZAEHLER+INCREMENT
done
echo
echo " D O N E "
echo
