5 # author: frank.zirkelbach@physik.uni-augsburg.de
10 cat >> temp.pov <<-EOF
12 <$1, $3, $2>, <$4, $6, $5>, 0.05
13 pigment { color White }
18 cat >> temp.pov <<-EOF
20 <$1, $3, $2>, <$4, $6, $5>, $7
21 pigment { color Blue }
26 directory="doesnt_exist____for_sure"
33 lx="0"; ly="-100"; lz="100";
35 bx0=""; by0=""; bz0="";
36 bx1=""; by1=""; bz1="";
38 clx="0"; cly="0"; clz="0";
42 -d) directory=$2; shift 2;;
43 -w) width=$2; shift 2;;
44 -h) height=$2; shift 2;;
45 -r) radius=$2; shift 2;;
46 -nll) x0=$2; y0=$3; z0=$4; shift 4;;
47 -fur) x1=$2; y1=$3; z1=$4; shift 4;;
48 -c) cx=$2; cy=$3; cz=$4; shift 4;;
49 -L) clx=$2; cly=$3; clz=$4; shift 4;;
50 -l) lx=$2; ly=$3; lz=$4; shift 4;;
51 -o) ortographic=1; shift 1;;
52 -b) bx0=$2; by0=$3; bz0=$4;
53 bx1=$5; by1=$6; bz1=$7; shift 7;;
58 echo "directory to progress:"
59 echo " -d <directory> (mandatory)"
65 echo " -B <bond cylinder radius>"
66 echo "visualization volume:"
67 echo " -nll <x> <y> <z> (near lower left)"
68 echo " -fur <x> <y> <z> (far upper right)"
69 echo " -o (ortographic)"
71 echo " -b <x0> <y0> <z0> <x1> <y1> <z1>"
73 echo " -c <x> <y> <z> (camera position)"
74 echo " -L <x> <y> <z> (camera look)"
75 echo " -l <x> <y> <z> (light source)"
80 POVRAY="povray -W${width} -H${height} -d"
82 if [ -d $directory ]; then
83 filesource=$directory/atomic_conf_*.xyz
86 if [ -f $directory ]; then
90 for file in $filesource; do
94 #include "textures.inc"
103 count=`grep '# \[P\]' $file | awk '{ print $3 }'`
104 time=`grep '# \[P\]' $file | awk '{ print $4 }'`
105 camloc=`grep '# \[P\]' $file | awk '{ print $5 }'`
106 [ -n "$cx" -a -n "$cy" -a -n "$cz" ] && camloc="<$cx,$cz,$cy>"
109 if [ -n "$x0" ]; then
110 export x0 y0 z0 x1 y1 z1 radius
111 cat $file | grep -v '#' | awk '\
113 x0=ENVIRON["x0"]; y0=ENVIRON["y0"]; z0=ENVIRON["z0"];
114 x1=ENVIRON["x1"]; y1=ENVIRON["y1"]; z1=ENVIRON["z1"];
115 radius=ENVIRON["radius"];
118 if(($2>=x0)&&($3>=y0)&&($4>=z0)&&\
119 ($2<=x1)&&($3<=y1)&&($4<=z1)) {
120 print "sphere { <"$2","$4","$3">, "radius" ";
121 print "texture { pigment { color "$5" } ";
122 print "finish { phong 1 metallic } } }";
126 cat $file | grep -v '#' | while read name x y z color temp; do
127 cat >> temp.pov <<-EOF
129 <$x, $z, $y>, $radius
131 pigment { color $color }
143 if [ -z "$bx0" ]; then
145 if [ -z "$x0" ]; then
147 cat $file | grep '# \[D\]' | while read foo bar x1 y1 z1 x2 y2 z2 ; do
148 draw_cyl $x1 $z1 $y1 $x2 $z2 $y2 0.05
152 # manually drawing the 3x4 boundaries ...
153 draw_cyl $x0 $y0 $z0 $x1 $y0 $z0
154 draw_cyl $x0 $y0 $z0 $x0 $y1 $z0
155 draw_cyl $x1 $y1 $z0 $x1 $y0 $z0
156 draw_cyl $x0 $y1 $z0 $x1 $y1 $z0
158 draw_cyl $x0 $y0 $z1 $x1 $y0 $z1
159 draw_cyl $x0 $y0 $z1 $x0 $y1 $z1
160 draw_cyl $x1 $y1 $z1 $x1 $y0 $z1
161 draw_cyl $x0 $y1 $z1 $x1 $y1 $z1
163 draw_cyl $x0 $y0 $z1 $x0 $y0 $z0
164 draw_cyl $x0 $y1 $z1 $x0 $y1 $z0
165 draw_cyl $x1 $y0 $z1 $x1 $y0 $z0
166 draw_cyl $x1 $y1 $z1 $x1 $y1 $z0
171 # manually drawing the 3x4 boundaries specified by argv ...
172 draw_cyl $bx0 $by0 $bz0 $bx1 $by0 $bz0
173 draw_cyl $bx0 $by0 $bz0 $bx0 $by1 $bz0
174 draw_cyl $bx1 $by1 $bz0 $bx1 $by0 $bz0
175 draw_cyl $bx0 $by1 $bz0 $bx1 $by1 $bz0
177 draw_cyl $bx0 $by0 $bz1 $bx1 $by0 $bz1
178 draw_cyl $bx0 $by0 $bz1 $bx0 $by1 $bz1
179 draw_cyl $bx1 $by1 $bz1 $bx1 $by0 $bz1
180 draw_cyl $bx0 $by1 $bz1 $bx1 $by1 $bz1
182 draw_cyl $bx0 $by0 $bz1 $bx0 $by0 $bz0
183 draw_cyl $bx0 $by1 $bz1 $bx0 $by1 $bz0
184 draw_cyl $bx1 $by0 $bz1 $bx1 $by0 $bz0
185 draw_cyl $bx1 $by1 $bz1 $bx1 $by1 $bz0
190 if [ -n "$bcr" ]; then
192 if [ -z "$x0" ]; then
194 cat $file | grep '# \[B\]' | while read foo bar x1 y1 z1 x2 y2 z2 ; do
195 draw_bond $x1 $z1 $y1 $x2 $z2 $y2 $bcr
200 export x0 y0 z0 x1 y1 z1 bcr
201 cat $file | grep '# \[B\]' | awk '\
203 x0=ENVIRON["x0"]; y0=ENVIRON["y0"]; z0=ENVIRON["z0"];
204 x1=ENVIRON["x1"]; y1=ENVIRON["y1"]; z1=ENVIRON["z1"];
208 if(($3>=x0)&&($4>=y0)&&($5>=z0)&&\
209 ($3<=x1)&&($4<=y1)&&($5<=z1)) {
211 print "<"$3","$5","$4">,";
212 print "<"$6","$8","$7">, "bcr;
213 print "pigment { color Blue }";
221 # add camera and light source
222 cat >> temp.pov <<-EOF
225 if [ -n "$ortographic" ]; then cat >> temp.pov <<-EOF
229 cat >> temp.pov <<-EOF
231 look_at <$clx,$clz,$clz>
233 light_source { <0,100,-100> color White shadowless }
237 $POVRAY temp.pov > /dev/null 2>&1
238 mv temp.png `echo $file | sed 's/\.xyz/\.png/'`