X-Git-Url: https://hackdaworld.org/gitweb/?p=physik%2Fposic.git;a=blobdiff_plain;f=visualize;h=0b8fc61bfd8a2fe63baa6890d14d92cf9852fcd7;hp=6255e89e95af46f95fc9af50f9e1ca3b6cc052c8;hb=HEAD;hpb=e67bb08cb64bf21a6d4e7e8275007bdc5e769154 diff --git a/visualize b/visualize index 6255e89..0b8fc61 100755 --- a/visualize +++ b/visualize @@ -14,17 +14,34 @@ pigment { color White } } EOF } +draw_bond() { + cat >> temp.pov <<-EOF +cylinder { +<$1, $3, $2>, <$4, $6, $5>, $7 +pigment { color Blue } +} +EOF +} - +# defaults +lc=5.429 directory="doesnt_exist____for_sure" -width="1024" -height="768" -radius="1.0" -x0=""; y0=""; z0=""; -x1=""; y1=""; z1=""; +width="640" +height="480" +radius="0.6" +x0="-0.6"; y0="-0.6"; z0="-0.6"; +x1="0.6"; y1="0.6"; z1="0.6"; cx=""; cy=""; cz=""; lx="0"; ly="-100"; lz="100"; +ortographic="" +bx0=""; by0=""; bz0=""; +bx1=""; by1=""; bz1=""; +bcr=""; +clx="0"; cly="0"; clz="0"; +extra=0 + +# parse argv while [ "$1" ]; do case "$1" in @@ -35,8 +52,14 @@ while [ "$1" ]; do -nll) x0=$2; y0=$3; z0=$4; shift 4;; -fur) x1=$2; y1=$3; z1=$4; shift 4;; -c) cx=$2; cy=$3; cz=$4; shift 4;; + -L) clx=$2; cly=$3; clz=$4; shift 4;; -l) lx=$2; ly=$3; lz=$4; shift 4;; -o) ortographic=1; shift 1;; + -b) bx0=$2; by0=$3; bz0=$4; + bx1=$5; by1=$6; bz1=$7; shift 7;; + -B) bcr=$2; shift 2;; + -C) lc=$2; shift 2;; + -e) extra=1; shift 1;; *) echo "options:" echo "########" @@ -47,25 +70,78 @@ while [ "$1" ]; do echo " -h " echo "atom size:" echo " -r " + echo " -B " + echo "unit cell:" + echo " -C " echo "visualization volume:" echo " -nll (near lower left)" echo " -fur (far upper right)" echo " -o (ortographic)" + echo "bounding box:" + echo " -b " echo "povray:" echo " -c (camera position)" + echo " -L (camera look)" echo " -l (light source)" exit 1;; esac done -if [ ! -d $directory ] ; then - echo "no valid directory" - exit 1 +# calculation from lattic eunits to angstroms + +[ "$lc" = "sic" ] && lc=4.359 +[ "$lc" = "si" ] && lc=5.429 +[ "$lc" = "c" ] && lc=3.566 + +offset=`echo 0.125 \* $lc | bc` +#offset=0.0 + +x0=`echo $x0 \* $lc + $offset | bc` +y0=`echo $y0 \* $lc + $offset | bc` +z0=`echo $z0 \* $lc + $offset | bc` +x1=`echo $x1 \* $lc + $offset | bc` +y1=`echo $y1 \* $lc + $offset | bc` +z1=`echo $z1 \* $lc + $offset | bc` + +clx=`echo $clx \* $lc + $offset | bc` +cly=`echo $cly \* $lc + $offset | bc` +clz=`echo $clz \* $lc + $offset | bc` + +if [ -n "$cx" -a -n "$cy" -a -n "$cz" ]; then + cx=`echo $cx \* $lc + $offset | bc` + cy=`echo $cy \* $lc + $offset | bc` + cz=`echo $cz \* $lc + $offset | bc` fi +if [ -n "$bx0" ]; then + bx0=`echo $bx0 \* $lc + $offset | bc` + by0=`echo $by0 \* $lc + $offset | bc` + bz0=`echo $bz0 \* $lc + $offset | bc` + bx1=`echo $bx1 \* $lc + $offset | bc` + by1=`echo $by1 \* $lc + $offset | bc` + bz1=`echo $bz1 \* $lc + $offset | bc` +fi + +# povray command + POVRAY="povray -W${width} -H${height} -d" -for file in $directory/atomic_conf_*.xyz; do +# convert options + +COPTS="-font /usr/share/fonts/truetype/ttf-dejavu/DejaVuSans.ttf" +COPTS="$COPTS -depth 8 -fill white -stroke blue -pointsize 24" + +# do it ... + +if [ -d $directory ]; then + filesource=$directory/atomic_conf_*.xyz +fi + +if [ -f $directory ]; then + filesource=$directory +fi + +for file in $filesource; do cat > temp.pov <<-EOF #include "colors.inc" @@ -85,18 +161,21 @@ EOF # atoms if [ -n "$x0" ]; then - export x0 y0 z0 x1 y1 z1 radius + export x0 y0 z0 x1 y1 z1 radius extra cat $file | grep -v '#' | awk '\ BEGIN { x0=ENVIRON["x0"]; y0=ENVIRON["y0"]; z0=ENVIRON["z0"]; x1=ENVIRON["x1"]; y1=ENVIRON["y1"]; z1=ENVIRON["z1"]; - radius=ENVIRON["radius"]; + radius=ENVIRON["radius"]; extra=ENVIRON["extra"]; } { if(($2>=x0)&&($3>=y0)&&($4>=z0)&&\ ($2<=x1)&&($3<=y1)&&($4<=z1)) { print "sphere { <"$2","$4","$3">, "radius" "; - print "texture { pigment { color "$5" } "; + if(extra) + print "texture { pigment { color rgb<"$6/4.4",0,"1-$6/4.4"> } "; + else + print "texture { pigment { color "$5" } "; print "finish { phong 1 metallic } } }"; } }' >> temp.pov @@ -118,32 +197,84 @@ EOF fi # boundaries - if [ -z "$x0" ]; then + if [ -z "$bx0" ]; then + + #if [ -z "$x0" ]; then + cat $file | grep '# \[D\]' | while read foo bar x1 y1 z1 x2 y2 z2 ; do - cat >> temp.pov <<-EOF -cylinder { -<$x1, $z1, $y1>, <$x2, $z2, $y2>, 0.05 -pigment { color White } -} -EOF + draw_cyl $x1 $y1 $z1 $x2 $y2 $z2 0.05 done - else + + #else + # manually drawing the 3x4 boundaries ... - draw_cyl $x0 $y0 $z0 $x1 $y0 $z0 - draw_cyl $x0 $y0 $z0 $x0 $y1 $z0 - draw_cyl $x1 $y1 $z0 $x1 $y0 $z0 - draw_cyl $x0 $y1 $z0 $x1 $y1 $z0 - - draw_cyl $x0 $y0 $z1 $x1 $y0 $z1 - draw_cyl $x0 $y0 $z1 $x0 $y1 $z1 - draw_cyl $x1 $y1 $z1 $x1 $y0 $z1 - draw_cyl $x0 $y1 $z1 $x1 $y1 $z1 - - draw_cyl $x0 $y0 $z1 $x0 $y0 $z0 - draw_cyl $x0 $y1 $z1 $x0 $y1 $z0 - draw_cyl $x1 $y0 $z1 $x1 $y0 $z0 - draw_cyl $x1 $y1 $z1 $x1 $y1 $z0 - fi +# draw_cyl $x0 $y0 $z0 $x1 $y0 $z0 +# draw_cyl $x0 $y0 $z0 $x0 $y1 $z0 +# draw_cyl $x1 $y1 $z0 $x1 $y0 $z0 +# draw_cyl $x0 $y1 $z0 $x1 $y1 $z0 + +# draw_cyl $x0 $y0 $z1 $x1 $y0 $z1 +# draw_cyl $x0 $y0 $z1 $x0 $y1 $z1 +# draw_cyl $x1 $y1 $z1 $x1 $y0 $z1 +# draw_cyl $x0 $y1 $z1 $x1 $y1 $z1 + +# draw_cyl $x0 $y0 $z1 $x0 $y0 $z0 +# draw_cyl $x0 $y1 $z1 $x0 $y1 $z0 +# draw_cyl $x1 $y0 $z1 $x1 $y0 $z0 +# draw_cyl $x1 $y1 $z1 $x1 $y1 $z0 +# fi + + else + + # manually drawing the 3x4 boundaries specified by argv ... + draw_cyl $bx0 $by0 $bz0 $bx1 $by0 $bz0 + draw_cyl $bx0 $by0 $bz0 $bx0 $by1 $bz0 + draw_cyl $bx1 $by1 $bz0 $bx1 $by0 $bz0 + draw_cyl $bx0 $by1 $bz0 $bx1 $by1 $bz0 + + draw_cyl $bx0 $by0 $bz1 $bx1 $by0 $bz1 + draw_cyl $bx0 $by0 $bz1 $bx0 $by1 $bz1 + draw_cyl $bx1 $by1 $bz1 $bx1 $by0 $bz1 + draw_cyl $bx0 $by1 $bz1 $bx1 $by1 $bz1 + + draw_cyl $bx0 $by0 $bz1 $bx0 $by0 $bz0 + draw_cyl $bx0 $by1 $bz1 $bx0 $by1 $bz0 + draw_cyl $bx1 $by0 $bz1 $bx1 $by0 $bz0 + draw_cyl $bx1 $by1 $bz1 $bx1 $by1 $bz0 + + fi + + # bonds + if [ -n "$bcr" ]; then + + if [ -z "$x0" ]; then + + cat $file | grep '# \[B\]' | while read foo bar x1 y1 z1 x2 y2 z2 ; do + draw_bond $x1 $z1 $y1 $x2 $z2 $y2 $bcr + done + + else + + export x0 y0 z0 x1 y1 z1 bcr + cat $file | grep '# \[B\]' | awk '\ + BEGIN { + x0=ENVIRON["x0"]; y0=ENVIRON["y0"]; z0=ENVIRON["z0"]; + x1=ENVIRON["x1"]; y1=ENVIRON["y1"]; z1=ENVIRON["z1"]; + bcr=ENVIRON["bcr"]; + } + { + if(($3>=x0)&&($4>=y0)&&($5>=z0)&&\ + ($3<=x1)&&($4<=y1)&&($5<=z1)) { + print "cylinder {"; + print "<"$3","$5","$4">,"; + print "<"$6","$8","$7">, "bcr; + print "pigment { color Blue }"; + print "}"; + } + }' >> temp.pov + + fi + fi # add camera and light source cat >> temp.pov <<-EOF @@ -155,13 +286,15 @@ EOF fi cat >> temp.pov <<-EOF location $camloc -look_at <0,0,0> +look_at <$clx,$clz,$clz> } light_source { <0,100,-100> color White shadowless } EOF # mv png $POVRAY temp.pov > /dev/null 2>&1 + time=`basename $file | awk -F. '{ print $1 }' | awk -F_ '{ print $3 }'` + convert $COPTS -draw "text 5,20 't = $time fs'" temp.png temp.png mv temp.png `echo $file | sed 's/\.xyz/\.png/'` done