#!/bin/sh
-if [ ! -d $1 ] ; then
- echo "no such directory -> $1"
- exit
+#
+# 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
+}
+
+directory="doesnt_exist____for_sure"
+width="640"
+height="480"
+radius="1.0"
+x0=""; y0=""; z0="";
+x1=""; y1=""; z1="";
+cx=""; cy=""; cz="";
+lx="0"; ly="-100"; lz="100";
+ortographic=""
+bx0=""; by0=""; bz0="";
+bx1=""; by1=""; bz1="";
+bcr="";
+
+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) 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;;
+ *)
+ 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 "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> (light source)"
+ exit 1;;
+ esac
+done
+
+if [ ! -d $directory ] ; then
+ echo "no valid directory"
+ exit 1
fi
-POVRAY="povray -W1024 -H768 -d"
+POVRAY="povray -W${width} -H${height} -d"
-echo "processing $1 ..."
+for file in $directory/atomic_conf_*.xyz; do
-for file in $1/povray_*.in ; do
cat > temp.pov <<-EOF
#include "colors.inc"
#include "textures.inc"
EOF
# meta info
- count=`grep '# \[C\]' $file | awk '{ print $3 }'`
- time=`grep '# \[T\]' $file | awk '{ print $3 }'`
- camloc=`grep '# \[L\]' $file | awk '{ print $3 }'`
+ count=`grep '# \[P\]' $file | awk '{ print $3 }'`
+ time=`grep '# \[P\]' $file | awk '{ print $4 }'`
+ camloc=`grep '# \[P\]' $file | awk '{ print $5 }'`
+ [ -n "$cx" -a -n "$cy" -a -n "$cz" ] && camloc="<$cx,$cz,$cy>"
# atoms
- cat $file | grep -v '#' | while read radius x y z ; do #temp dis; do
- cat >> temp.pov <<-EOF
+ if [ -n "$x0" ]; then
+ export x0 y0 z0 x1 y1 z1 radius
+ cat $file | grep -v '#' | awk '\
+ BEGIN {
+ x0=ENVIRON["x0"]; y0=ENVIRON["y0"]; z0=ENVIRON["z0"];
+ x1=ENVIRON["x1"]; y1=ENVIRON["y1"]; z1=ENVIRON["z1"];
+ radius=ENVIRON["radius"];
+ }
+ {
+ if(($2>=x0)&&($3>=y0)&&($4>=z0)&&\
+ ($2<=x1)&&($3<=y1)&&($4<=z1)) {
+ print "sphere { <"$2","$4","$3">, "radius" ";
+ print "texture { pigment { color "$5" } ";
+ print "finish { phong 1 metallic } } }";
+ }
+ }' >> temp.pov
+ else
+ cat $file | grep -v '#' | while read name x y z color temp; do
+ cat >> temp.pov <<-EOF
sphere {
- <$x, $z, $y>, $radius
- texture {
- pigment { color Yellow }
- finish {
- phong 1
- metallic
- }
- }
+<$x, $z, $y>, $radius
+texture {
+pigment { color $color }
+finish {
+phong 1
+metallic
+}
+}
}
EOF
- done
+ done
+ fi
# boundaries
+ if [ -z "$bx0" ]; then
+
+ if [ -z "$x0" ]; then
+
cat $file | grep '# \[D\]' | while read foo bar x1 y1 z1 x2 y2 z2 ; do
- cat >> temp.pov <<-EOF
-cylinder {
- <$x1, $z1, $y1>, <$x2, $z2, $y2>, 0.05
- pigment { color White }
-}
-EOF
+ draw_cyl $x1 $z1 $y1 $x2 $z2 $y2 0.05
+ done
+
+ else
+ # manually drawing the 3x4 boundaries ...
+ draw_cyl $x0 $y0 $z0 $x1 $y0 $z0
+ draw_cyl $x0 $y0 $z0 $x0 $y1 $z0
+ draw_cyl $x1 $y1 $z0 $x1 $y0 $z0
+ draw_cyl $x0 $y1 $z0 $x1 $y1 $z0
+
+ draw_cyl $x0 $y0 $z1 $x1 $y0 $z1
+ draw_cyl $x0 $y0 $z1 $x0 $y1 $z1
+ draw_cyl $x1 $y1 $z1 $x1 $y0 $z1
+ draw_cyl $x0 $y1 $z1 $x1 $y1 $z1
+
+ draw_cyl $x0 $y0 $z1 $x0 $y0 $z0
+ draw_cyl $x0 $y1 $z1 $x0 $y1 $z0
+ draw_cyl $x1 $y0 $z1 $x1 $y0 $z0
+ draw_cyl $x1 $y1 $z1 $x1 $y1 $z0
+ fi
+
+ else
+
+ # manually drawing the 3x4 boundaries specified by argv ...
+ 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 $bz0
+
+ fi
+
+ # bonds
+ if [ -n "$bcr" ]; then
+
+ if [ -z "$x0" ]; then
+
+ cat $file | grep '# \[B\]' | while read foo bar x1 y1 z1 x2 y2 z2 ; do
+ draw_bond $x1 $z1 $y1 $x2 $z2 $y2 $bcr
done
+ else
+
+ export x0 y0 z0 x1 y1 z1 bcr
+ cat $file | grep '# \[B\]' | awk '\
+ BEGIN {
+ x0=ENVIRON["x0"]; y0=ENVIRON["y0"]; z0=ENVIRON["z0"];
+ x1=ENVIRON["x1"]; y1=ENVIRON["y1"]; z1=ENVIRON["z1"];
+ bcr=ENVIRON["bcr"];
+ }
+ {
+ if(($3>=x0)&&($4>=y0)&&($5>=z0)&&\
+ ($3<=x1)&&($4<=y1)&&($5<=z1)) {
+ print "cylinder {";
+ print "<"$3","$5","$4">,";
+ print "<"$6","$8","$7">, "bcr;
+ print "pigment { color Blue }";
+ print "}";
+ }
+ }' >> temp.pov
+
+ fi
+ fi
+
# add camera and light source
cat >> temp.pov <<-EOF
camera {
-// orthographic
- location $camloc
- look_at <0,0,0>
+EOF
+ if [ -n "$ortographic" ]; then cat >> temp.pov <<-EOF
+orthographic
+EOF
+ fi
+ cat >> temp.pov <<-EOF
+location $camloc
+look_at <0,0,0>
}
-light_source { <0,10000,0> color White shadowless }
+light_source { <0,100,-100> color White shadowless }
EOF
# mv png
$POVRAY temp.pov > /dev/null 2>&1
- mv temp.png `echo $file | sed 's/\.in/\.png/'`
+ mv temp.png `echo $file | sed 's/\.xyz/\.png/'`
done
projects / physik / posic.git / blobdiff