#!/bin/sh

#
# visualization script
# author: frank.zirkelbach@physik.uni-augsburg.de
#

# help function
draw_cyl() {
	cat >> temp.pov <<-EOF
cylinder {
<$1, $3, $2>, <$4, $6, $5>, 0.05
pigment { color White }
}
EOF
}
draw_bond() {
	cat >> temp.pov <<-EOF
cylinder {
<$1, $3, $2>, <$4, $6, $5>, $7
pigment {
	color rgbf <0, 0, 1.0, 0.8>
	finish { phong 1 metallic }
}
}
EOF
}

# defaults

lc=5.429
directory="doesnt_exist____for_sure"
width="640"
height="480"
radius="0.6"
x0="-0.6"; y0="-0.6"; z0="-0.6";
x1="0.6"; y1="0.6"; z1="0.6";
cx=""; cy=""; cz="";
lx="0"; ly="-100"; lz="100";
ortographic=""
bx0=""; by0=""; bz0="";
bx1=""; by1=""; bz1="";
bcr="0.1";
clx="0"; cly="0"; clz="0";
extra=0
displace=""
mirror=0
mx1=0; mx2=0; mx3=0;
my1=0; my2=0; my3=0;
mz1=0; mz2=0; mz3=0;
ab=0
sym=0

# parse argv

while [ "$1" ]; do
	case "$1" in
		-d)		directory=$2;		shift 2;;
		-w)		width=$2;		shift 2;;
		-h)		height=$2;		shift 2;;
		-r)		radius=$2;		shift 2;;
		-nll)		x0=$2; y0=$3; z0=$4;	shift 4;;
		-fur)		x1=$2; y1=$3; z1=$4;	shift 4;;
		-c)		cx=$2; cy=$3; cz=$4;	shift 4;;
		-L)		clx=$2; cly=$3; clz=$4;	shift 4;;
		-l)		lx=$2; ly=$3; lz=$4;	shift 4;;
		-o)		ortographic=1;		shift 1;;
		-b)		bx0=$2; by0=$3; bz0=$4;
				bx1=$5; by1=$6; bz1=$7;	shift 7;;
		-B)		bcr=$2;			shift 2;;
		-C)		lc=$2;			shift 2;;
		-e)		extra=1; 		shift 1;;
		-D)		displace=$2;		shift 2;;
		-m)		mx1=$2; mx2=$3; mx3=$4;
				my1=$5; my2=$6; my3=$7;
				mz1=$8; mz2=$9; mz3=${10};
				mirror=1;		shift 10;;
		-A)		ab=$2;			shift 2;
				((cnt=1))
				while [ $cnt -le $ab ]; do
					anr[$cnt]=$1;	shift 1;
					((cnt+=1))
				done
				cutoff=$1;		shift 1;;
		-s)		sym=$2;			shift 2;;
		*)
				echo "options:"
				echo "########"
				echo "directory to progress:"
				echo "  -d <directory> (mandatory)"
				echo "png dim:"
				echo "  -w <width>"
				echo "  -h <height>"
				echo "atom size:"
				echo "  -r <radius>"
				echo "  -B <bond cylinder radius>"
				echo "unit cell:"
				echo "  -C <lattice constant>"
				echo "  -m <dimX> <dimY> <dimZ> (mirror atoms)"
				echo "visualization volume:"
				echo "  -nll <x> <y> <z> (near lower left)"
				echo "  -fur <x> <y> <z> (far upper right)"
				echo "  -o (ortographic)"
				echo "bounding box:"
				echo "  -b <x0> <y0> <z0> <x1> <y1> <z1>"
				echo "povray:"
				echo "  -c <x> <y> <z> (camera position)"
				echo "  -L <x> <y> <z> (camera look)"
				echo "  -l <x> <y> <z> (light source)"
				echo "bonds:"
				echo "  -ab <atom number> <cutoff> (auto bonds)"
				echo "symmetry:"
				echo "  -s <sym nr>"
				echo "     1: sym by <1 -1 0> at 1/4 <1 1 0>"
				exit 1;;
	esac
done

# calculation from lattic eunits to angstroms

[ "$lc" = "sic" ] && lc=4.359
[ "$lc" = "si" ] && lc=5.480
[ "$lc" = "c" ] && lc=3.566

#offset=`echo 0.125 \* $lc | bc`
offset=0.0

x0=`echo $x0 \* $lc + $offset | bc`
y0=`echo $y0 \* $lc + $offset | bc`
z0=`echo $z0 \* $lc + $offset | bc`
x1=`echo $x1 \* $lc + $offset | bc`
y1=`echo $y1 \* $lc + $offset | bc`
z1=`echo $z1 \* $lc + $offset | bc`

mx1=`echo $mx1 \* $lc + $offset | bc`
my1=`echo $my1 \* $lc + $offset | bc`
mz1=`echo $mz1 \* $lc + $offset | bc`
mx2=`echo $mx2 \* $lc + $offset | bc`
my2=`echo $my2 \* $lc + $offset | bc`
mz2=`echo $mz2 \* $lc + $offset | bc`
mx3=`echo $mx3 \* $lc + $offset | bc`
my3=`echo $my3 \* $lc + $offset | bc`
mz3=`echo $mz3 \* $lc + $offset | bc`

clx=`echo $clx \* $lc + $offset | bc`
cly=`echo $cly \* $lc + $offset | bc`
clz=`echo $clz \* $lc + $offset | bc`

if [ -n "$cx" -a -n "$cy" -a -n "$cz" ]; then
	cx=`echo $cx \* $lc + $offset | bc`
	cy=`echo $cy \* $lc + $offset | bc`
	cz=`echo $cz \* $lc + $offset | bc`
fi

if [ -n "$bx0" ]; then
	bx0=`echo $bx0 \* $lc + $offset | bc`
	by0=`echo $by0 \* $lc + $offset | bc`
	bz0=`echo $bz0 \* $lc + $offset | bc`
	bx1=`echo $bx1 \* $lc + $offset | bc`
	by1=`echo $by1 \* $lc + $offset | bc`
	bz1=`echo $bz1 \* $lc + $offset | bc`
fi

# povray command
POVRAY="povray -W${width} -H${height} -d" 

# camera location
[ -n "$cx" -a -n "$cy" -a -n "$cz" ] && camloc="<$cx,$cz,$cy>"

# convert options
COPTS="-font /usr/share/fonts/truetype/ttf-dejavu/DejaVuSans.ttf"
COPTS="$COPTS -depth 8 -fill white -stroke blue -pointsize 24"

# do it ...

if [ -d $directory ]; then
	filesource=$directory/CONTCAR*
fi

if [ -f $directory ]; then
	filesource=$directory
fi

for file in $filesource; do

	echo "working on $file ..."

	cat > temp.pov <<-EOF
#include "colors.inc"
#include "textures.inc"
#include "shapes.inc"
#include "glass.inc"
#include "metals.inc"
#include "woods.inc"
#include "stones.inc"
EOF

	# meta info
	scale=`sed -n 2p $file | awk '{ print $1 }'`
	line="`sed -n 3p $file`"
	X1=`echo $line | awk '{ print $1 }'`
	X2=`echo $line | awk '{ print $2 }'`
	X3=`echo $line | awk '{ print $3 }'`
	line="`sed -n 4p $file`"
	Y1=`echo $line | awk '{ print $1 }'`
	Y2=`echo $line | awk '{ print $2 }'`
	Y3=`echo $line | awk '{ print $3 }'`
	line="`sed -n 5p $file`"
	Z1=`echo $line | awk '{ print $1 }'`
	Z2=`echo $line | awk '{ print $2 }'`
	Z3=`echo $line | awk '{ print $3 }'`
	line="`sed -n 6p $file`"
	nsi=`echo $line | awk '{ print $1 }'`
	nc=`echo $line | awk '{ print $2 }'`
	((ntot=nsi+nc))

	echo "Si : $nsi"
	echo "C  : $nc"
	echo "tot: $ntot"
	echo "cutoff: $cutoff"

	export scale
	export X1 X2 X3
	export Y1 Y2 Y3
	export Z1 Z2 Z3
	
	export x0 y0 z0 x1 y1 z1 radius

	export sym

	# atoms
	((count=1))
	checktsd=`sed -n 7p $file | awk '{ print $1 }'`
	if [ "$checktsd" = "Transformed" ]; then
		((offset=9))
		echo "tsd: yes, offset = $offset"
		# but maybe not
		checkmore=`sed -n 8p $file | awk '{ print $1 }'`
		if [ "$checkmore" = "Direct" ]; then
			((offset=8))
			echo "tsd: yes, but anyways using offset $offset"
		fi
	else
		((offset=8))
		echo "tsd: no, offset = $offset"
	fi
	while [ "1" ]; do

		[ $count -gt $ntot ] && break

		if [ $count -le $nsi ]; then
			color="Yellow"
		else
			color="Gray"
		fi
		export color

		((gl=offset+count))
		line="`sed -n ${gl}p $file`"
		x=`echo $line | awk '{ print $1 }'`
		y=`echo $line | awk '{ print $2 }'`
		z=`echo $line | awk '{ print $3 }'`

		echo $x $y $z $count | awk '\
		BEGIN {
			x0=ENVIRON["x0"]; y0=ENVIRON["y0"]; z0=ENVIRON["z0"];
			x1=ENVIRON["x1"]; y1=ENVIRON["y1"]; z1=ENVIRON["z1"];
			X1=ENVIRON["X1"]; X2=ENVIRON["X2"]; X3=ENVIRON["X3"];
			Y1=ENVIRON["Y1"]; Y2=ENVIRON["Y2"]; Y3=ENVIRON["Y3"];
			Z1=ENVIRON["Z1"]; Z2=ENVIRON["Z2"]; Z3=ENVIRON["Z3"];
			radius=ENVIRON["radius"]; scale=ENVIRON["scale"];
			color=ENVIRON["color"]
			sym=ENVIRON["sym"]
			x=0; y=0; z=0;
			xt=0; yt=0; zt=0;
			i=0; j=0; k=0;
		}
		{
			for(i=-1;i<=1;i++) {
				for(j=-1;j<=1;j++) {
					for(k=-1;k<=1;k++) {

			nx=$1+i; ny=$2+j; nz=$3+k;

			if(sym==1) {
				xt=nx-1.0/12.0;
				yt=ny-1.0/12.0;
				nx=-yt;
				ny=-xt;
				nx+=1.0/12.0;
				ny+=1.0/12.0;
			}

			xt=nx*X1+ny*Y1+nz*Z1;
			yt=nx*X2+ny*Y2+nz*Z2;
			zt=nx*X3+ny*Y3+nz*Z3;

			xt*=scale;
			yt*=scale;
			zt*=scale;

			if((xt>=x0)&&(yt>=y0)&&(zt>=z0)&&\
			   (xt<=x1)&&(yt<=y1)&&(zt<=z1)) {
				print "// atom " $4;
				print "sphere { <"xt","zt","yt">, "radius" ";
				print "texture { pigment { color " color " } ";
				print "finish { phong 1 metallic } } }";
			}

					}
				}
			}
		}' >> temp.pov

		# see, whether there are bonds to draw
		if [ "$ab" = "0" ]; then
			echo -en "$count "
			((count+=1))
			continue
		fi
		((cnt=1))
		dobond=no
		while [ $cnt -le $ab ]; do
			anr=${anr[$cnt]}
			if [ $anr -eq $count ]; then
				dobond=yes
				break
			fi
			((cnt+=1))
		done
		if [ "$ab" = "-1" ]; then
			if [ -n "`grep \/\/\ atom\ $count temp.pov`" ]; then
				dobond=yes
			fi
		fi
		if [ "$dobond" = "no" ]; then
			echo -en "$count "
			((count+=1))
			continue;
		fi

		# draw bonds
		((ic=1))
		while [ "1" ]; do

			[ $ic -gt $count ] && break

			if [ $ic -eq $count ]; then
				((ic+=1))
				continue
			fi

			((il=ic+offset))
			line="`sed -n ${il}p $file`"
			xb=`echo $line | awk '{ print $1 }'`
			yb=`echo $line | awk '{ print $2 }'`
			zb=`echo $line | awk '{ print $3 }'`

			echo $x $y $z $xb $yb $zb $cutoff | awk '\
			BEGIN {
			x0=ENVIRON["x0"]; y0=ENVIRON["y0"]; z0=ENVIRON["z0"];
			x1=ENVIRON["x1"]; y1=ENVIRON["y1"]; z1=ENVIRON["z1"];
			X1=ENVIRON["X1"]; X2=ENVIRON["X2"]; X3=ENVIRON["X3"];
			Y1=ENVIRON["Y1"]; Y2=ENVIRON["Y2"]; Y3=ENVIRON["Y3"];
			Z1=ENVIRON["Z1"]; Z2=ENVIRON["Z2"]; Z3=ENVIRON["Z3"];
			bcr=ENVIRON["bcr"]; scale=ENVIRON["scale"];
			sym=ENVIRON["sym"];
			}
			{
				for(i=-1;i<=1;i++) {
					for(j=-1;j<=1;j++) {
						for(k=-1;k<=1;k++) {

				for(ii=-1;ii<=1;ii++) {
					for(ij=-1;ij<=1;ij++) {
						for(ik=-1;ik<=1;ik++) {
	
				nx=$1+i; ny=$2+j; nz=$3+k;

				if(sym==1) {
					xt=nx-1.0/12.0;
					yt=ny-1.0/12.0;
					nx=-yt;
					ny=-xt;
					nx+=1.0/12.0;
					ny+=1.0/12.0;
				}

				xt=nx*X1+ny*Y1+nz*Z1;
				yt=nx*X2+ny*Y2+nz*Z2;
				zt=nx*X3+ny*Y3+nz*Z3;
				xt*=scale;
				yt*=scale;
				zt*=scale;

				if((xt>=x0)&&(yt>=y0)&&(zt>=z0)&&\
				   (xt<=x1)&&(yt<=y1)&&(zt<=z1)) {

				inx=$4+ii; iny=$5+ij; inz=$6+ik;

				if(sym==1) {
					ixt=inx-1.0/12.0;
					iyt=iny-1.0/12.0;
					inx=-iyt;
					iny=-ixt;
					inx+=1.0/12.0;
					iny+=1.0/12.0;
				}

				ixt=inx*X1+iny*Y1+inz*Z1;
				iyt=inx*X2+iny*Y2+inz*Z2;
				izt=inx*X3+iny*Y3+inz*Z3;
				ixt*=scale;
				iyt*=scale;
				izt*=scale;

				dist=sqrt((xt-ixt)^2+(yt-iyt)^2+(zt-izt)^2);

				if((ixt>=x0)&&(iyt>=y0)&&(izt>=z0)&&\
				   (ixt<=x1)&&(iyt<=y1)&&(izt<=z1)) {

				#if((xt>=x0)&&(yt>=y0)&&(zt>=z0)&&\
				#   (xt<=x1)&&(yt<=y1)&&(zt<=z1)) {
					if(dist<=$7) {
						print "cylinder {";
						print "<"xt","zt","yt">,";
						print "<"ixt","izt","iyt">,0.1";
						print "pigment { color Blue }";
						print "}";
					}
				#}

				}

				}
	
						}
					}
				}
						}
					}
				}
			}' >> temp.pov

			((ic+=1))
			[ $ic -gt $ntot ] && break;

		done

		echo -en "[$count] "
		((count+=1))
		[ $count -gt $ntot ] && break;

	done

	echo

	# manually drawing the 3x4 boundaries specified by argv ...
	if [ -n "$bx0" ]; then
	draw_cyl $bx0 $by0 $bz0 $bx1 $by0 $bz0
	draw_cyl $bx0 $by0 $bz0 $bx0 $by1 $bz0
	draw_cyl $bx1 $by1 $bz0 $bx1 $by0 $bz0
	draw_cyl $bx0 $by1 $bz0 $bx1 $by1 $bz0

	draw_cyl $bx0 $by0 $bz1 $bx1 $by0 $bz1
	draw_cyl $bx0 $by0 $bz1 $bx0 $by1 $bz1
	draw_cyl $bx1 $by1 $bz1 $bx1 $by0 $bz1
	draw_cyl $bx0 $by1 $bz1 $bx1 $by1 $bz1

	draw_cyl $bx0 $by0 $bz1 $bx0 $by0 $bz0
	draw_cyl $bx0 $by1 $bz1 $bx0 $by1 $bz0
	draw_cyl $bx1 $by0 $bz1 $bx1 $by0 $bz0
	draw_cyl $bx1 $by1 $bz1 $bx1 $by1 $bz0
	fi

	# add camera and light source
	cat >> temp.pov <<-EOF
camera {
EOF
	if [ -n "$ortographic" ]; then  cat >> temp.pov <<-EOF
orthographic
EOF
	fi
	cat >> temp.pov <<-EOF
location $camloc
look_at <$clx,$clz,$clz>
}
light_source { <0,100,-100> color White shadowless }
EOF

	# mv png
	$POVRAY temp.pov > /dev/null 2>&1
	mv temp.png `dirname $file`/

done

echo "done"