#!/bin/bash

# migration

fx=0.1667178996794456
fy=0.1667178996794456
fz=0.0655951877086257

((steps=20))
((count=0))

while [ $count -lt $steps ]; do

	cnt=`printf "%02d" $count`

	echo
	echo
	echo "run simulation $cnt ..."
	[ $count != 0 ] &&
		echo "  c atom at: `sed -n 226p CONTCAR`"
	echo
	echo
	../vasp.4.6-gamma-ct/vasp

	cp POSCAR POSCAR.${cnt}
	cp CONTCAR CONTCAR.${cnt}
	cp OUTCAR OUTCAR.${cnt}

	ltm="`sed -n 226p CONTCAR`"
	val1=`echo $ltm | awk '{ print $1 }'`
	val2=`echo $ltm | awk '{ print $2 }'`
	val3=`echo $ltm | awk '{ print $3 }'`
	val4=`echo $ltm | awk '{ print $4 }'`
	val5=`echo $ltm | awk '{ print $5 }'`
	val6=`echo $ltm | awk '{ print $6 }'`

	((rest=steps-count))

	nx=`echo $val1 $fx $rest | awk '{ print $1+($2-$1)/$3 }'`
	ny=`echo $val2 $fy $rest | awk '{ print $1+($2-$1)/$3 }'`
	nz=`echo $val3 $fz $rest | awk '{ print $1+($2-$1)/$3 }'`

	sed "s%$ltm%  $nx $ny $nz $val4 $val5 $val6%" CONTCAR > POSCAR

        echo
	echo "simulation $cnt end"
        echo "  c atom now at: `sed -n 226p CONTCAR`"
        echo "  dis x: `echo $val1 $fx $rest | awk '{ print ($2-$1)/$3 }'`"
        echo "  dis y: `echo $val2 $fy $rest | awk '{ print ($2-$1)/$3 }'`"
        echo "  dis z: `echo $val3 $fz $rest | awk '{ print ($2-$1)/$3 }'`"
        echo

	newline="`echo $val1 $fx $val2 $fy $val3 $fz | awk '\
	BEGIN {
		zrot=0; xrot=0; xyd=0; x=0; y=0; z=0;
	}
	{
		x=$2-$1; y=$4-$3; z=$6-$5;
		zrot=180.0*atan2(x,y)/3.14159265;
		xyd=sqrt(x^2+y^2);
		xrot=-180.0*atan2(z,xyd)/3.14159265;
		print zrot " " xrot
	}'`"

	ltm="`sed -n 8p POSCAR`"
	echo "info:"
	echo "$ltm"
	echo "->"
	echo "$newline"
	sed -i "s%$ltm%$newline%" POSCAR

	((count+=1))
done