+#
+# 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 Blue }
+}
+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="";
+clx="0"; cly="0"; clz="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=$2; shift 2;;
+ *)
+ echo "options:"
+ echo "########"
+ echo "directory to progress:"
+ echo " -d <directory> (mandatory)"
+ echo "png dim:"
+ echo " -w <width>"
+ echo " -h <height>"
+ echo "atom size:"
+ echo " -r <radius>"
+ echo " -B <bond cylinder radius>"
+ echo "unit cell:"
+ echo " -C <lattice constant>"
+ echo "visualization volume:"
+ echo " -nll <x> <y> <z> (near lower left)"
+ echo " -fur <x> <y> <z> (far upper right)"
+ echo " -o (ortographic)"
+ echo "bounding box:"
+ echo " -b <x0> <y0> <z0> <x1> <y1> <z1>"
+ echo "povray:"
+ echo " -c <x> <y> <z> (camera position)"
+ echo " -L <x> <y> <z> (camera look)"
+ echo " -l <x> <y> <z> (light source)"
+ exit 1;;
+ esac
+done
+
+# calculation from lattic eunits to angstroms
+
+[ "$lc" = "sic" ] && lc=4.359
+[ "$lc" = "si" ] && lc=5.429
+[ "$lc" = "c" ] && lc=3.566
+
+offset=`echo 0.125 \* $lc | bc`
+
+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`
+
+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"
+
+# do it ...
+
+if [ -d $directory ]; then
+ filesource=$directory/atomic_conf_*.xyz