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 }
29 directory="doesnt_exist____for_sure"
33 x0="-0.6"; y0="-0.6"; z0="-0.6";
34 x1="0.6"; y1="0.6"; z1="0.6";
36 lx="0"; ly="-100"; lz="100";
38 bx0=""; by0=""; bz0="";
39 bx1=""; by1=""; bz1="";
41 clx="0"; cly="0"; clz="0";
53 -d) directory=$2; shift 2;;
54 -w) width=$2; shift 2;;
55 -h) height=$2; shift 2;;
56 -r) radius=$2; shift 2;;
57 -nll) x0=$2; y0=$3; z0=$4; shift 4;;
58 -fur) x1=$2; y1=$3; z1=$4; shift 4;;
59 -c) cx=$2; cy=$3; cz=$4; shift 4;;
60 -L) clx=$2; cly=$3; clz=$4; shift 4;;
61 -l) lx=$2; ly=$3; lz=$4; shift 4;;
62 -o) ortographic=1; shift 1;;
63 -b) bx0=$2; by0=$3; bz0=$4;
64 bx1=$5; by1=$6; bz1=$7; shift 7;;
67 -e) extra=1; shift 1;;
68 -D) displace=$2; shift 2;;
69 -m) mx1=$2; mx2=$3; mx3=$4;
70 my1=$5; my2=$6; my3=$7;
71 mz1=$8; mz2=$9; mz3=${10};
77 echo "directory to progress:"
78 echo " -d <directory> (mandatory)"
84 echo " -B <bond cylinder radius>"
86 echo " -C <lattice constant>"
87 echo " -m <dimX> <dimY> <dimZ> (mirror atoms)"
88 echo "visualization volume:"
89 echo " -nll <x> <y> <z> (near lower left)"
90 echo " -fur <x> <y> <z> (far upper right)"
91 echo " -o (ortographic)"
93 echo " -b <x0> <y0> <z0> <x1> <y1> <z1>"
95 echo " -c <x> <y> <z> (camera position)"
96 echo " -L <x> <y> <z> (camera look)"
97 echo " -l <x> <y> <z> (light source)"
102 # calculation from lattic eunits to angstroms
104 [ "$lc" = "sic" ] && lc=4.359
105 [ "$lc" = "si" ] && lc=5.480
106 [ "$lc" = "c" ] && lc=3.566
108 #offset=`echo 0.125 \* $lc | bc`
111 x0=`echo $x0 \* $lc + $offset | bc`
112 y0=`echo $y0 \* $lc + $offset | bc`
113 z0=`echo $z0 \* $lc + $offset | bc`
114 x1=`echo $x1 \* $lc + $offset | bc`
115 y1=`echo $y1 \* $lc + $offset | bc`
116 z1=`echo $z1 \* $lc + $offset | bc`
118 mx1=`echo $mx1 \* $lc + $offset | bc`
119 my1=`echo $my1 \* $lc + $offset | bc`
120 mz1=`echo $mz1 \* $lc + $offset | bc`
121 mx2=`echo $mx2 \* $lc + $offset | bc`
122 my2=`echo $my2 \* $lc + $offset | bc`
123 mz2=`echo $mz2 \* $lc + $offset | bc`
124 mx3=`echo $mx3 \* $lc + $offset | bc`
125 my3=`echo $my3 \* $lc + $offset | bc`
126 mz3=`echo $mz3 \* $lc + $offset | bc`
128 clx=`echo $clx \* $lc + $offset | bc`
129 cly=`echo $cly \* $lc + $offset | bc`
130 clz=`echo $clz \* $lc + $offset | bc`
132 if [ -n "$cx" -a -n "$cy" -a -n "$cz" ]; then
133 cx=`echo $cx \* $lc + $offset | bc`
134 cy=`echo $cy \* $lc + $offset | bc`
135 cz=`echo $cz \* $lc + $offset | bc`
138 if [ -n "$bx0" ]; then
139 bx0=`echo $bx0 \* $lc + $offset | bc`
140 by0=`echo $by0 \* $lc + $offset | bc`
141 bz0=`echo $bz0 \* $lc + $offset | bc`
142 bx1=`echo $bx1 \* $lc + $offset | bc`
143 by1=`echo $by1 \* $lc + $offset | bc`
144 bz1=`echo $bz1 \* $lc + $offset | bc`
149 POVRAY="povray -W${width} -H${height} -d"
153 COPTS="-font /usr/share/fonts/truetype/ttf-dejavu/DejaVuSans.ttf"
154 COPTS="$COPTS -depth 8 -fill white -stroke blue -pointsize 24"
158 if [ -d $directory ]; then
159 filesource=$directory/atomic_conf_*.xyz
162 if [ -f $directory ]; then
163 filesource=$directory
166 for file in $filesource; do
168 cat > temp.pov <<-EOF
169 #include "colors.inc"
170 #include "textures.inc"
171 #include "shapes.inc"
173 #include "metals.inc"
175 #include "stones.inc"
179 count=`grep '# \[P\]' $file | awk '{ print $3 }'`
180 time=`grep '# \[P\]' $file | awk '{ print $4 }'`
181 camloc=`grep '# \[P\]' $file | awk '{ print $5 }'`
182 [ -n "$cx" -a -n "$cy" -a -n "$cz" ] && camloc="<$cx,$cz,$cy>"
185 #echo "-----> $x0 $y0 $z0 $x1 $y1 $z1 <-----"
186 if [ -n "$x0" ]; then
187 export x0 y0 z0 x1 y1 z1 radius extra
192 cat $file | grep -v '#' | awk '\
194 x0=ENVIRON["x0"]; y0=ENVIRON["y0"]; z0=ENVIRON["z0"];
195 x1=ENVIRON["x1"]; y1=ENVIRON["y1"]; z1=ENVIRON["z1"];
196 mx1=ENVIRON["mx1"]; my1=ENVIRON["my1"];
197 mz1=ENVIRON["mz1"]; mx2=ENVIRON["mx2"];
198 my2=ENVIRON["my2"]; mz2=ENVIRON["mz2"];
199 mx3=ENVIRON["mx3"]; my3=ENVIRON["my3"];
200 mz3=ENVIRON["mz3"]; mirror=ENVIRON["mirror"];
201 radius=ENVIRON["radius"]; extra=ENVIRON["extra"];
205 if(($2>=x0)&&($3>=y0)&&($4>=z0)&&\
206 ($2<=x1)&&($3<=y1)&&($4<=z1)) {
207 print "sphere { <"$2","$4","$3">, "radius" ";
209 print "texture { pigment { color rgb<"$6/4.4",0,"1-$6/4.4"> } ";
211 print "texture { pigment { color "$5" } ";
212 print "finish { phong 1 metallic } } }";
217 nx=$2-mx1; ny=$3-mx2; nz=$4-mx3;
218 if((nx>=x0)&&(ny>=y0)&&(nz>=z0)&&\
219 (nx<=x1)&&(ny<=y1)&&(nz<=z1)) {
220 print "// translation: "$2/5.480" "$3/5.480" "$4/5.480" -> "nx/5.480" "ny/5.480" "nz/5.480" ...";
221 print "sphere { <"nx","nz","ny">, "radius" ";
223 print "texture { pigment { color rgb<"$6/4.4",0,"1-$6/4.4"> } ";
225 print "texture { pigment { color "$5" } ";
226 print "finish { phong 1 metallic } } }";
228 nx=$2-my1; ny=$3-my2; nz=$4-my3;
229 if((nx>=x0)&&(ny>=y0)&&(nz>=z0)&&\
230 (nx<=x1)&&(ny<=y1)&&(nz<=z1)) {
231 print "sphere { <"nx","nz","ny">, "radius" ";
233 print "texture { pigment { color rgb<"$6/4.4",0,"1-$6/4.4"> } ";
235 print "texture { pigment { color "$5" } ";
236 print "finish { phong 1 metallic } } }";
238 nx=$2-mz1; ny=$3-mz2; nz=$4-mz3;
239 if((nx>=x0)&&(ny>=y0)&&(nz>=z0)&&\
240 (nx<=x1)&&(ny<=y1)&&(nz<=z1)) {
241 print "sphere { <"nx","nz","ny">, "radius" ";
243 print "texture { pigment { color rgb<"$6/4.4",0,"1-$6/4.4"> } ";
245 print "texture { pigment { color "$5" } ";
246 print "finish { phong 1 metallic } } }";
253 cat $file | grep -v '#' | while read name x y z color temp; do
254 cat >> temp.pov <<-EOF
256 <$x, $z, $y>, $radius
258 pigment { color $color }
270 if [ -z "$bx0" ]; then
272 #if [ -z "$x0" ]; then
274 cat $file | grep '# \[D\]' | while read foo bar x1 y1 z1 x2 y2 z2 ; do
275 draw_cyl $x1 $y1 $z1 $x2 $y2 $z2 0.05
280 # manually drawing the 3x4 boundaries ...
281 # draw_cyl $x0 $y0 $z0 $x1 $y0 $z0
282 # draw_cyl $x0 $y0 $z0 $x0 $y1 $z0
283 # draw_cyl $x1 $y1 $z0 $x1 $y0 $z0
284 # draw_cyl $x0 $y1 $z0 $x1 $y1 $z0
286 # draw_cyl $x0 $y0 $z1 $x1 $y0 $z1
287 # draw_cyl $x0 $y0 $z1 $x0 $y1 $z1
288 # draw_cyl $x1 $y1 $z1 $x1 $y0 $z1
289 # draw_cyl $x0 $y1 $z1 $x1 $y1 $z1
291 # draw_cyl $x0 $y0 $z1 $x0 $y0 $z0
292 # draw_cyl $x0 $y1 $z1 $x0 $y1 $z0
293 # draw_cyl $x1 $y0 $z1 $x1 $y0 $z0
294 # draw_cyl $x1 $y1 $z1 $x1 $y1 $z0
299 # manually drawing the 3x4 boundaries specified by argv ...
300 draw_cyl $bx0 $by0 $bz0 $bx1 $by0 $bz0
301 draw_cyl $bx0 $by0 $bz0 $bx0 $by1 $bz0
302 draw_cyl $bx1 $by1 $bz0 $bx1 $by0 $bz0
303 draw_cyl $bx0 $by1 $bz0 $bx1 $by1 $bz0
305 draw_cyl $bx0 $by0 $bz1 $bx1 $by0 $bz1
306 draw_cyl $bx0 $by0 $bz1 $bx0 $by1 $bz1
307 draw_cyl $bx1 $by1 $bz1 $bx1 $by0 $bz1
308 draw_cyl $bx0 $by1 $bz1 $bx1 $by1 $bz1
310 draw_cyl $bx0 $by0 $bz1 $bx0 $by0 $bz0
311 draw_cyl $bx0 $by1 $bz1 $bx0 $by1 $bz0
312 draw_cyl $bx1 $by0 $bz1 $bx1 $by0 $bz0
313 draw_cyl $bx1 $by1 $bz1 $bx1 $by1 $bz0
318 if [ -n "$bcr" ]; then
320 if [ -z "$x0" ]; then
322 cat $file | grep '# \[B\]' | while read foo bar x1 y1 z1 x2 y2 z2 ; do
323 draw_bond $x1 $z1 $y1 $x2 $z2 $y2 $bcr
328 export x0 y0 z0 x1 y1 z1 bcr
329 cat $file | grep '# \[B\]' | awk '\
331 x0=ENVIRON["x0"]; y0=ENVIRON["y0"]; z0=ENVIRON["z0"];
332 x1=ENVIRON["x1"]; y1=ENVIRON["y1"]; z1=ENVIRON["z1"];
336 if(($3>=x0)&&($4>=y0)&&($5>=z0)&&\
337 ($3<=x1)&&($4<=y1)&&($5<=z1)) {
339 print "<"$3","$5","$4">,";
340 print "<"$6","$8","$7">, "bcr;
341 print "pigment { color Blue }";
349 # add camera and light source
350 cat >> temp.pov <<-EOF
353 if [ -n "$ortographic" ]; then cat >> temp.pov <<-EOF
357 cat >> temp.pov <<-EOF
359 look_at <$clx,$clz,$clz>
361 light_source { <0,100,-100> color White shadowless }
365 $POVRAY temp.pov > /dev/null 2>&1
366 time=`basename $file | awk -F. '{ print $1 }' | awk -F_ '{ print $3 }'`
367 if [ ! -z $displace ]; then
368 convert $COPTS -draw "text 5,20 'd = $displace %'" temp.png temp.png
370 convert $COPTS -draw "text 5,20 't = $time fs'" temp.png temp.png
372 mv temp.png `echo $file | sed 's/\.xyz/\.png/'`