visualize

   1 #!/bin/sh
   2
   3 #
   4 # visualization script
   5 # author: frank.zirkelbach@physik.uni-augsburg.de
   6 #
   7
   8 # help function
   9 draw_cyl() {
  10         cat >> temp.pov <<-EOF
  11 cylinder {
  12 <$1, $3, $2>, <$4, $6, $5>, 0.05
  13 pigment { color White }
  14 }
  15 EOF
  16 }
  17
  18 directory="doesnt_exist____for_sure"
  19 width="640"
  20 height="480"
  21 radius="1.0"
  22 x0=""; y0=""; z0="";
  23 x1=""; y1=""; z1="";
  24 cx=""; cy=""; cz="";
  25 lx="0"; ly="-100"; lz="100";
  26 bx0=""; by0=""; bz0="";
  27 bx1=""; by1=""; bz1="";
  28
  29 while [ "$1" ]; do
  30         case "$1" in
  31                 -d)             directory=$2;           shift 2;;
  32                 -w)             width=$2;               shift 2;;
  33                 -h)             height=$2;              shift 2;;
  34                 -r)             radius=$2;              shift 2;;
  35                 -nll)           x0=$2; y0=$3; z0=$4;    shift 4;;
  36                 -fur)           x1=$2; y1=$3; z1=$4;    shift 4;;
  37                 -c)             cx=$2; cy=$3; cz=$4;    shift 4;;
  38                 -l)             lx=$2; ly=$3; lz=$4;    shift 4;;
  39                 -o)             ortographic=1;          shift 1;;
  40                 -b)             bx0=$2; by0=$3; bz0=$4;
  41                                 bx1=$5; by1=$6; bz1=$7; shift 7;;
  42                 *)
  43                                 echo "options:"
  44                                 echo "########"
  45                                 echo "directory to progress:"
  46                                 echo "  -d <directory> (mandatory)"
  47                                 echo "png dim:"
  48                                 echo "  -w <width>"
  49                                 echo "  -h <height>"
  50                                 echo "atom size:"
  51                                 echo "  -r <radius>"
  52                                 echo "visualization volume:"
  53                                 echo "  -nll <x> <y> <z> (near lower left)"
  54                                 echo "  -fur <x> <y> <z> (far upper right)"
  55                                 echo "  -o (ortographic)"
  56                                 echo "bounding box:"
  57                                 echo "  -b <x0> <y0> <z0> <x1> <y1> <z1>"
  58                                 echo "povray:"
  59                                 echo "  -c <x> <y> <z> (camera position)"
  60                                 echo "  -l <x> <y> <z> (light source)"
  61                                 exit 1;;
  62         esac
  63 done
  64
  65 if [ ! -d $directory ] ; then
  66         echo "no valid directory"
  67         exit 1
  68 fi
  69
  70 POVRAY="povray -W${width} -H${height} -d"
  71
  72 for file in $directory/atomic_conf_*.xyz; do
  73
  74         cat > temp.pov <<-EOF
  75 #include "colors.inc"
  76 #include "textures.inc"
  77 #include "shapes.inc"
  78 #include "glass.inc"
  79 #include "metals.inc"
  80 #include "woods.inc"
  81 #include "stones.inc"
  82 EOF
  83
  84         # meta info
  85         count=`grep '# \[P\]' $file | awk '{ print $3 }'`
  86         time=`grep '# \[P\]' $file | awk '{ print $4 }'`
  87         camloc=`grep '# \[P\]' $file | awk '{ print $5 }'`
  88         [ -n "$cx" -a -n "$cy" -a -n "$cz" ] && camloc="<$cx,$cz,$cy>"
  89
  90         # atoms
  91         if [ -n "$x0" ]; then
  92                 export x0 y0 z0 x1 y1 z1 radius
  93                 cat $file | grep -v '#' | awk '\
  94                 BEGIN {
  95                         x0=ENVIRON["x0"]; y0=ENVIRON["y0"]; z0=ENVIRON["z0"];
  96                         x1=ENVIRON["x1"]; y1=ENVIRON["y1"]; z1=ENVIRON["z1"];
  97                         radius=ENVIRON["radius"];
  98                 }
  99                 {
 100                         if(($2>=x0)&&($3>=y0)&&($4>=z0)&&\
 101                            ($2<=x1)&&($3<=y1)&&($4<=z1)) {
 102                                 print "sphere { <"$2","$4","$3">, "radius" ";
 103                                 print "texture { pigment { color "$5" } ";
 104                                 print "finish { phong 1 metallic } } }";
 105                         }
 106                 }' >> temp.pov
 107         else
 108                 cat $file | grep -v '#' | while read name x y z color temp; do
 109                         cat >> temp.pov <<-EOF
 110 sphere {
 111 <$x, $z, $y>, $radius
 112 texture {
 113 pigment { color $color }
 114 finish {
 115 phong 1
 116 metallic
 117 }
 118 }
 119 }
 120 EOF
 121                 done
 122         fi
 123
 124         # boundaries
 125         if [ -z "$bx0" ]; then
 126
 127         if [ -z "$x0" ]; then
 128         cat $file | grep '# \[D\]' | while read foo bar x1 y1 z1 x2 y2 z2 ; do
 129                 cat >> temp.pov <<-EOF
 130 cylinder {
 131 <$x1, $z1, $y1>, <$x2, $z2, $y2>, 0.05
 132 pigment { color White }
 133 }
 134 EOF
 135         done
 136         else
 137                 # manually drawing the 3x4 boundaries ...
 138                 draw_cyl $x0 $y0 $z0 $x1 $y0 $z0
 139                 draw_cyl $x0 $y0 $z0 $x0 $y1 $z0
 140                 draw_cyl $x1 $y1 $z0 $x1 $y0 $z0
 141                 draw_cyl $x0 $y1 $z0 $x1 $y1 $z0
 142
 143                 draw_cyl $x0 $y0 $z1 $x1 $y0 $z1
 144                 draw_cyl $x0 $y0 $z1 $x0 $y1 $z1
 145                 draw_cyl $x1 $y1 $z1 $x1 $y0 $z1
 146                 draw_cyl $x0 $y1 $z1 $x1 $y1 $z1
 147
 148                 draw_cyl $x0 $y0 $z1 $x0 $y0 $z0
 149                 draw_cyl $x0 $y1 $z1 $x0 $y1 $z0
 150                 draw_cyl $x1 $y0 $z1 $x1 $y0 $z0
 151                 draw_cyl $x1 $y1 $z1 $x1 $y1 $z0
 152         fi
 153
 154         else
 155
 156                 # manually drawing the 3x4 boundaries specified by argv ...
 157                 draw_cyl $bx0 $by0 $bz0 $bx1 $by0 $bz0
 158                 draw_cyl $bx0 $by0 $bz0 $bx0 $by1 $bz0
 159                 draw_cyl $bx1 $by1 $bz0 $bx1 $by0 $bz0
 160                 draw_cyl $bx0 $by1 $bz0 $bx1 $by1 $bz0
 161
 162                 draw_cyl $bx0 $by0 $bz1 $bx1 $by0 $bz1
 163                 draw_cyl $bx0 $by0 $bz1 $bx0 $by1 $bz1
 164                 draw_cyl $bx1 $by1 $bz1 $bx1 $by0 $bz1
 165                 draw_cyl $bx0 $by1 $bz1 $bx1 $by1 $bz1
 166
 167                 draw_cyl $bx0 $by0 $bz1 $bx0 $by0 $bz0
 168                 draw_cyl $bx0 $by1 $bz1 $bx0 $by1 $bz0
 169                 draw_cyl $bx1 $by0 $bz1 $bx1 $by0 $bz0
 170                 draw_cyl $bx1 $by1 $bz1 $bx1 $by1 $bz0
 171
 172         fi
 173
 174         # add camera and light source
 175         cat >> temp.pov <<-EOF
 176 camera {
 177 EOF
 178         if [ -n "$ortographic" ]; then  cat >> temp.pov <<-EOF
 179 orthographic
 180 EOF
 181         fi
 182         cat >> temp.pov <<-EOF
 183 location $camloc
 184 look_at <0,0,0>
 185 }
 186 light_source { <0,100,-100> color White shadowless }
 187 EOF
 188
 189         # mv png
 190         $POVRAY temp.pov > /dev/null 2>&1
 191         mv temp.png `echo $file | sed 's/\.xyz/\.png/'`
 192
 193 done
 194
 195 echo "done"