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";
48 -d) directory=$2; shift 2;;
49 -w) width=$2; shift 2;;
50 -h) height=$2; shift 2;;
51 -r) radius=$2; shift 2;;
52 -nll) x0=$2; y0=$3; z0=$4; shift 4;;
53 -fur) x1=$2; y1=$3; z1=$4; shift 4;;
54 -c) cx=$2; cy=$3; cz=$4; shift 4;;
55 -L) clx=$2; cly=$3; clz=$4; shift 4;;
56 -l) lx=$2; ly=$3; lz=$4; shift 4;;
57 -o) ortographic=1; shift 1;;
58 -b) bx0=$2; by0=$3; bz0=$4;
59 bx1=$5; by1=$6; bz1=$7; shift 7;;
62 -e) extra=1; shift 1;;
66 echo "directory to progress:"
67 echo " -d <directory> (mandatory)"
73 echo " -B <bond cylinder radius>"
75 echo " -C <lattice constant>"
76 echo "visualization volume:"
77 echo " -nll <x> <y> <z> (near lower left)"
78 echo " -fur <x> <y> <z> (far upper right)"
79 echo " -o (ortographic)"
81 echo " -b <x0> <y0> <z0> <x1> <y1> <z1>"
83 echo " -c <x> <y> <z> (camera position)"
84 echo " -L <x> <y> <z> (camera look)"
85 echo " -l <x> <y> <z> (light source)"
90 # calculation from lattic eunits to angstroms
92 [ "$lc" = "sic" ] && lc=4.359
93 [ "$lc" = "si" ] && lc=5.429
94 [ "$lc" = "c" ] && lc=3.566
96 offset=`echo 0.125 \* $lc | bc`
99 x0=`echo $x0 \* $lc + $offset | bc`
100 y0=`echo $y0 \* $lc + $offset | bc`
101 z0=`echo $z0 \* $lc + $offset | bc`
102 x1=`echo $x1 \* $lc + $offset | bc`
103 y1=`echo $y1 \* $lc + $offset | bc`
104 z1=`echo $z1 \* $lc + $offset | bc`
106 clx=`echo $clx \* $lc + $offset | bc`
107 cly=`echo $cly \* $lc + $offset | bc`
108 clz=`echo $clz \* $lc + $offset | bc`
110 if [ -n "$cx" -a -n "$cy" -a -n "$cz" ]; then
111 cx=`echo $cx \* $lc + $offset | bc`
112 cy=`echo $cy \* $lc + $offset | bc`
113 cz=`echo $cz \* $lc + $offset | bc`
116 if [ -n "$bx0" ]; then
117 bx0=`echo $bx0 \* $lc + $offset | bc`
118 by0=`echo $by0 \* $lc + $offset | bc`
119 bz0=`echo $bz0 \* $lc + $offset | bc`
120 bx1=`echo $bx1 \* $lc + $offset | bc`
121 by1=`echo $by1 \* $lc + $offset | bc`
122 bz1=`echo $bz1 \* $lc + $offset | bc`
127 POVRAY="povray -W${width} -H${height} -d"
131 COPTS="-font /usr/share/fonts/truetype/ttf-dejavu/DejaVuSans.ttf"
132 COPTS="$COPTS -depth 8 -fill white -stroke blue -pointsize 24"
136 if [ -d $directory ]; then
137 filesource=$directory/atomic_conf_*.xyz
140 if [ -f $directory ]; then
141 filesource=$directory
144 for file in $filesource; do
146 cat > temp.pov <<-EOF
147 #include "colors.inc"
148 #include "textures.inc"
149 #include "shapes.inc"
151 #include "metals.inc"
153 #include "stones.inc"
157 count=`grep '# \[P\]' $file | awk '{ print $3 }'`
158 time=`grep '# \[P\]' $file | awk '{ print $4 }'`
159 camloc=`grep '# \[P\]' $file | awk '{ print $5 }'`
160 [ -n "$cx" -a -n "$cy" -a -n "$cz" ] && camloc="<$cx,$cz,$cy>"
163 if [ -n "$x0" ]; then
164 export x0 y0 z0 x1 y1 z1 radius extra
165 cat $file | grep -v '#' | awk '\
167 x0=ENVIRON["x0"]; y0=ENVIRON["y0"]; z0=ENVIRON["z0"];
168 x1=ENVIRON["x1"]; y1=ENVIRON["y1"]; z1=ENVIRON["z1"];
169 radius=ENVIRON["radius"]; extra=ENVIRON["extra"];
172 if(($2>=x0)&&($3>=y0)&&($4>=z0)&&\
173 ($2<=x1)&&($3<=y1)&&($4<=z1)) {
174 print "sphere { <"$2","$4","$3">, "radius" ";
176 print "texture { pigment { color rgb<"$6/4.4",0,"1-$6/4.4"> } ";
178 print "texture { pigment { color "$5" } ";
179 print "finish { phong 1 metallic } } }";
183 cat $file | grep -v '#' | while read name x y z color temp; do
184 cat >> temp.pov <<-EOF
186 <$x, $z, $y>, $radius
188 pigment { color $color }
200 if [ -z "$bx0" ]; then
202 #if [ -z "$x0" ]; then
204 cat $file | grep '# \[D\]' | while read foo bar x1 y1 z1 x2 y2 z2 ; do
205 draw_cyl $x1 $y1 $z1 $x2 $y2 $z2 0.05
210 # manually drawing the 3x4 boundaries ...
211 # draw_cyl $x0 $y0 $z0 $x1 $y0 $z0
212 # draw_cyl $x0 $y0 $z0 $x0 $y1 $z0
213 # draw_cyl $x1 $y1 $z0 $x1 $y0 $z0
214 # draw_cyl $x0 $y1 $z0 $x1 $y1 $z0
216 # draw_cyl $x0 $y0 $z1 $x1 $y0 $z1
217 # draw_cyl $x0 $y0 $z1 $x0 $y1 $z1
218 # draw_cyl $x1 $y1 $z1 $x1 $y0 $z1
219 # draw_cyl $x0 $y1 $z1 $x1 $y1 $z1
221 # draw_cyl $x0 $y0 $z1 $x0 $y0 $z0
222 # draw_cyl $x0 $y1 $z1 $x0 $y1 $z0
223 # draw_cyl $x1 $y0 $z1 $x1 $y0 $z0
224 # draw_cyl $x1 $y1 $z1 $x1 $y1 $z0
229 # manually drawing the 3x4 boundaries specified by argv ...
230 draw_cyl $bx0 $by0 $bz0 $bx1 $by0 $bz0
231 draw_cyl $bx0 $by0 $bz0 $bx0 $by1 $bz0
232 draw_cyl $bx1 $by1 $bz0 $bx1 $by0 $bz0
233 draw_cyl $bx0 $by1 $bz0 $bx1 $by1 $bz0
235 draw_cyl $bx0 $by0 $bz1 $bx1 $by0 $bz1
236 draw_cyl $bx0 $by0 $bz1 $bx0 $by1 $bz1
237 draw_cyl $bx1 $by1 $bz1 $bx1 $by0 $bz1
238 draw_cyl $bx0 $by1 $bz1 $bx1 $by1 $bz1
240 draw_cyl $bx0 $by0 $bz1 $bx0 $by0 $bz0
241 draw_cyl $bx0 $by1 $bz1 $bx0 $by1 $bz0
242 draw_cyl $bx1 $by0 $bz1 $bx1 $by0 $bz0
243 draw_cyl $bx1 $by1 $bz1 $bx1 $by1 $bz0
248 if [ -n "$bcr" ]; then
250 if [ -z "$x0" ]; then
252 cat $file | grep '# \[B\]' | while read foo bar x1 y1 z1 x2 y2 z2 ; do
253 draw_bond $x1 $z1 $y1 $x2 $z2 $y2 $bcr
258 export x0 y0 z0 x1 y1 z1 bcr
259 cat $file | grep '# \[B\]' | awk '\
261 x0=ENVIRON["x0"]; y0=ENVIRON["y0"]; z0=ENVIRON["z0"];
262 x1=ENVIRON["x1"]; y1=ENVIRON["y1"]; z1=ENVIRON["z1"];
266 if(($3>=x0)&&($4>=y0)&&($5>=z0)&&\
267 ($3<=x1)&&($4<=y1)&&($5<=z1)) {
269 print "<"$3","$5","$4">,";
270 print "<"$6","$8","$7">, "bcr;
271 print "pigment { color Blue }";
279 # add camera and light source
280 cat >> temp.pov <<-EOF
283 if [ -n "$ortographic" ]; then cat >> temp.pov <<-EOF
287 cat >> temp.pov <<-EOF
289 look_at <$clx,$clz,$clz>
291 light_source { <0,100,-100> color White shadowless }
295 $POVRAY temp.pov > /dev/null 2>&1
296 time=`basename $file | awk -F. '{ print $1 }' | awk -F_ '{ print $3 }'`
297 convert $COPTS -draw "text 5,20 't = $time fs'" temp.png temp.png
298 mv temp.png `echo $file | sed 's/\.xyz/\.png/'`