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
  19
  20 directory="doesnt_exist____for_sure"
  21 width="1024"
  22 height="768"
  23 radius="1.0"
  24 x0=""; y0=""; z0="";
  25 x1=""; y1=""; z1="";
  26 cx=""; cy=""; cz="";
  27 lx="0"; ly="-100"; lz="100";
  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                 *)
  41                                 echo "options:"
  42                                 echo "########"
  43                                 echo "directory to progress:"
  44                                 echo "  -d <directory> (mandatory)"
  45                                 echo "png dim:"
  46                                 echo "  -w <width>"
  47                                 echo "  -h <height>"
  48                                 echo "atom size:"
  49                                 echo "  -r <radius>"
  50                                 echo "visualization volume:"
  51                                 echo "  -nll <x> <y> <z> (near lower left)"
  52                                 echo "  -fur <x> <y> <z> (far upper right)"
  53                                 echo "  -o (ortographic)"
  54                                 echo "povray:"
  55                                 echo "  -c <x> <y> <z> (camera position)"
  56                                 echo "  -l <x> <y> <z> (light source)"
  57                                 exit 1;;
  58         esac
  59 done
  60
  61 if [ ! -d $directory ] ; then
  62         echo "no valid directory"
  63         exit 1
  64 fi
  65
  66 POVRAY="povray -W${width} -H${height} -d"
  67
  68 for file in $directory/atomic_conf_*.xyz; do
  69
  70         cat > temp.pov <<-EOF
  71 #include "colors.inc"
  72 #include "textures.inc"
  73 #include "shapes.inc"
  74 #include "glass.inc"
  75 #include "metals.inc"
  76 #include "woods.inc"
  77 #include "stones.inc"
  78 EOF
  79
  80         # meta info
  81         count=`grep '# \[P\]' $file | awk '{ print $3 }'`
  82         time=`grep '# \[P\]' $file | awk '{ print $4 }'`
  83         camloc=`grep '# \[P\]' $file | awk '{ print $5 }'`
  84         [ -n "$cx" -a -n "$cy" -a -n "$cz" ] && camloc="<$cx,$cz,$cy>"
  85
  86         # atoms
  87         if [ -n "$x0" ]; then
  88                 export x0 y0 z0 x1 y1 z1 radius
  89                 cat $file | grep -v '#' | awk '\
  90                 BEGIN {
  91                         x0=ENVIRON["x0"]; y0=ENVIRON["y0"]; z0=ENVIRON["z0"];
  92                         x1=ENVIRON["x1"]; y1=ENVIRON["y1"]; z1=ENVIRON["z1"];
  93                         radius=ENVIRON["radius"];
  94                 }
  95                 {
  96                         if(($2>=x0)&&($3>=y0)&&($4>=z0)&&\
  97                            ($2<=x1)&&($3<=y1)&&($4<=z1)) {
  98                                 print "sphere { <"$2","$4","$3">, "radius" ";
  99                                 print "texture { pigment { color "$5" } ";
 100                                 print "finish { phong 1 metallic } } }";
 101                         }
 102                 }' >> temp.pov
 103         else
 104                 cat $file | grep -v '#' | while read name x y z color temp; do
 105                         cat >> temp.pov <<-EOF
 106 sphere {
 107 <$x, $z, $y>, $radius
 108 texture {
 109 pigment { color $color }
 110 finish {
 111 phong 1
 112 metallic
 113 }
 114 }
 115 }
 116 EOF
 117                 done
 118         fi
 119
 120         # boundaries
 121         if [ -z "$x0" ]; then
 122         cat $file | grep '# \[D\]' | while read foo bar x1 y1 z1 x2 y2 z2 ; do
 123                 cat >> temp.pov <<-EOF
 124 cylinder {
 125 <$x1, $z1, $y1>, <$x2, $z2, $y2>, 0.05
 126 pigment { color White }
 127 }
 128 EOF
 129         done
 130         else
 131                 # manually drawing the 3x4 boundaries ...
 132                 draw_cyl $x0 $y0 $z0 $x1 $y0 $z0
 133                 draw_cyl $x0 $y0 $z0 $x0 $y1 $z0
 134                 draw_cyl $x1 $y1 $z0 $x1 $y0 $z0
 135                 draw_cyl $x0 $y1 $z0 $x1 $y1 $z0
 136
 137                 draw_cyl $x0 $y0 $z1 $x1 $y0 $z1
 138                 draw_cyl $x0 $y0 $z1 $x0 $y1 $z1
 139                 draw_cyl $x1 $y1 $z1 $x1 $y0 $z1
 140                 draw_cyl $x0 $y1 $z1 $x1 $y1 $z1
 141
 142                 draw_cyl $x0 $y0 $z1 $x0 $y0 $z0
 143                 draw_cyl $x0 $y1 $z1 $x0 $y1 $z0
 144                 draw_cyl $x1 $y0 $z1 $x1 $y0 $z0
 145                 draw_cyl $x1 $y1 $z1 $x1 $y1 $z0
 146         fi
 147
 148         # add camera and light source
 149         cat >> temp.pov <<-EOF
 150 camera {
 151 EOF
 152         if [ -n "$ortographic" ]; then  cat >> temp.pov <<-EOF
 153 orthographic
 154 EOF
 155         fi
 156         cat >> temp.pov <<-EOF
 157 location $camloc
 158 look_at <0,0,0>
 159 }
 160 light_source { <0,100,-100> color White shadowless }
 161 EOF
 162
 163         # mv png
 164         $POVRAY temp.pov > /dev/null 2>&1
 165         mv temp.png `echo $file | sed 's/\.xyz/\.png/'`
 166
 167 done
 168
 169 echo "done"