visualize

   1 #!/bin/sh
   2
   3 #
   4 # visualization script
   5 # author: frank.zirkelbach@physik.uni-augsburg.de
   6 #
   7
   8 directory="doesnt_exist____for_sure"
   9 width="1024"
  10 height="768"
  11 radius="1.0"
  12 x0=""; y0=""; z0="";
  13 x1=""; y1=""; z1="";
  14 cx=""; cy=""; cz="";
  15 lx="0"; ly="-100"; lz="100";
  16
  17 while [ "$1" ]; do
  18         case "$1" in
  19                 -d)             directory=$2;           shift 2;;
  20                 -w)             width=$2;               shift 2;;
  21                 -h)             height=$2;              shift 2;;
  22                 -r)             radius=$2;              shift 2;;
  23                 -nll)           x0=$2; y0=$3; z0=$4;    shift 4;;
  24                 -fur)           x1=$2; y1=$3; z1=$4;    shift 4;;
  25                 -c)             cx=$2; cy=$3; cz=$4;    shift 4;;
  26                 -l)             lx=$2; ly=$3; lz=$4;    shift 4;;
  27                 -o)             ortographic=1;          shift 1;;
  28                 *)
  29                                 echo "options:"
  30                                 echo "########"
  31                                 echo "directory to progress:"
  32                                 echo "  -d <directory> (mandatory)"
  33                                 echo "png dim:"
  34                                 echo "  -w <width>"
  35                                 echo "  -h <height>"
  36                                 echo "atom size:"
  37                                 echo "  -r <radius>"
  38                                 echo "visualization volume:"
  39                                 echo "  -nll <x> <y> <z> (near lower left)"
  40                                 echo "  -fur <x> <y> <z> (far upper right)"
  41                                 echo "  -o (ortographic)"
  42                                 echo "povray:"
  43                                 echo "  -c <x> <y> <z> (camera position)"
  44                                 echo "  -l <x> <y> <z> (light source)"
  45                                 exit 1;;
  46         esac
  47 done
  48
  49 if [ ! -d $directory ] ; then
  50         echo "no valid directory"
  51         exit 1
  52 fi
  53
  54 POVRAY="povray -W${width} -H${height} -d"
  55
  56 for file in $directory/atomic_conf_*.xyz; do
  57
  58         cat > temp.pov <<-EOF
  59 #include "colors.inc"
  60 #include "textures.inc"
  61 #include "shapes.inc"
  62 #include "glass.inc"
  63 #include "metals.inc"
  64 #include "woods.inc"
  65 #include "stones.inc"
  66 EOF
  67
  68         # meta info
  69         count=`grep '# \[P\]' $file | awk '{ print $3 }'`
  70         time=`grep '# \[P\]' $file | awk '{ print $4 }'`
  71         camloc=`grep '# \[P\]' $file | awk '{ print $5 }'`
  72         [ -n "$cx" -a -n "$cy" -a -n "$cz" ] && camloc="<$cx,$cz,$cy>"
  73
  74         # atoms
  75         if [ -n "$x0" ]; then
  76                 export x0 y0 z0 x1 y1 z1 radius
  77                 cat $file | grep -v '#' | awk '\
  78                 BEGIN {
  79                         x0=ENVIRON["x0"]; y0==ENVIRON["y0"]; z0==ENVIRON["z0"];
  80                         x1=ENVIRON["x1"]; y0==ENVIRON["y1"]; z0==ENVIRON["z1"];
  81                         radius=ENVIRON["radius"];
  82                 }
  83                 {
  84                         if(($2>=x0)&&($3>=y0)&&($4>=z0)&&\
  85                            ($2<=x1)&&($3<=y1)&&($4<=z1)) {
  86                                 print "sphere { <"$2","$4","$3">, "radius" ";
  87                                 print "texture { pigment { color "$5" } ";
  88                                 print "finish { phong 1, metallic } } }";
  89                         }
  90                 }' >> temp.pov
  91         else
  92                 cat $file | grep -v '#' | while read name x y z color temp; do
  93                         cat >> temp.pov <<-EOF
  94 sphere {
  95 <$x, $z, $y>, $radius
  96 texture {
  97 pigment { color $color }
  98 finish {
  99 phong 1
 100 metallic
 101 }
 102 }
 103 }
 104 EOF
 105                 done
 106         fi
 107
 108         # boundaries
 109         if [ -z "$x0" ]; then
 110         cat $file | grep '# \[D\]' | while read foo bar x1 y1 z1 x2 y2 z2 ; do
 111                 cat >> temp.pov <<-EOF
 112 cylinder {
 113 <$x1, $z1, $y1>, <$x2, $z2, $y2>, 0.05
 114 pigment { color White }
 115 }
 116 EOF
 117         done
 118         fi
 119
 120         # add camera and light source
 121         cat >> temp.pov <<-EOF
 122 camera {
 123 EOF
 124         if [ -n "$ortographic" ]; then  cat >> temp.pov <<-EOF
 125 orthographic
 126 EOF
 127         fi
 128         cat >> temp.pov <<-EOF
 129 location $camloc
 130 look_at <0,0,0>
 131 }
 132 light_source { <0,100,-100> color White shadowless }
 133 EOF
 134
 135         # mv png
 136         $POVRAY temp.pov > /dev/null 2>&1
 137         mv temp.png `echo $file | sed 's/\.xyz/\.png/'`
 138
 139 done
 140
 141 echo "done"