#!/bin/bash

#Name des Systems:
SYSTEMNAME=FSI
#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 read $WORKLOAD .log files. Return to start.
read
#Create List file, important for later!
cat /dev/null > B3LYPRESULTS_DIPOLES
cat /dev/null > B3LYPRESULTS_ENERGIES
#Start der Schleifen.
ZAEHLER=$D8START
let D9END=D8END+1
let D8END=D8END+1
while [[ $ZAEHLER -lt $D8END ]]; do
		D9START=$D8START
		echo $ZAEHLER" / "$D8END
		while [[ $D9START -lt $D9END ]]; do
			FILENAME=$SYSTEMNAME"_"$ZAEHLER"_"$D9START".log"
			if [ -e ${FILENAME} ]
			then
				if (( $(tac ${FILENAME} | grep -c "Error") == 0 ));
				then
					if (( $(tac ${FILENAME} | grep -c "Normal") >= 1 ));
					then
						DVALUE=$(tac $FILENAME | grep -m 1 Tot= | cut -c 90-)
						echo $ZAEHLER" "$D9START" "$DVALUE >> B3LYPRESULTS_DIPOLES
						EUVALUE=$(tac $FILENAME | grep -m 1 "E(" | cut -c 26-39)
						echo $ZAEHLER" "$D9START" "$EUVALUE >> B3LYPRESULTS_ENERGIES
					else
						echo "problem with file "${FILENAME}
					fi
				else
					echo "problem with file "${FILENAME}
				fi
			else
				echo "Doesn't exist: "${FILENAME}
			fi
			let D9START=D9START+INCREMENT
		done
	let ZAEHLER=ZAEHLER+INCREMENT
done
echo
echo " D O N E "
echo
