#!/bin/bash
# use -x option for debug

SampleName=$1
if [ "$SampleName" = "" ]; then
	echo "Usage: MakeCIFXSF.sh SampleName"
	exit;
fi

QEPerlDir=$TkPerlDir/QE

perl $QEPerlDir/QE.pl --Action=MakeCIFFilesFromOutput --DebugMode=0 $SampleName.pwin $SampleName.pwout $SampleName-initial.cif $SampleName-final.cif

perl $QEPerlDir/QE.pl --Action=MakeXSF --nLastStep=-1 --nOutputInterval=1 --iAvrFirstStep=0 --iAvrLastStep=-1 --DebugMode=0 $SampleName.pwin $SampleName.pwout $SampleName.xsf

#perl $QEPerlDir/QE.pl --Action=UpdateInput --DebugMode=0 $SampleName.pwin $SampleName.pwout $SampleName.pwin.new