ortographic=""
bx0=""; by0=""; bz0="";
bx1=""; by1=""; bz1="";
-bcr="";
+bcr="0.1";
clx="0"; cly="0"; clz="0";
extra=0
displace=""
+mirror=0
+mx1=0; mx2=0; mx3=0;
+my1=0; my2=0; my3=0;
+mz1=0; mz2=0; mz3=0;
+ab=0
# parse argv
-C) lc=$2; shift 2;;
-e) extra=1; shift 1;;
-D) displace=$2; shift 2;;
+ -m) mx1=$2; mx2=$3; mx3=$4;
+ my1=$5; my2=$6; my3=$7;
+ mz1=$8; mz2=$9; mz3=${10};
+ mirror=1; shift 10;;
+ -A) ab=1;
+ anr=$2; cutoff=$3; shift 3;;
*)
echo "options:"
echo "########"
echo " -B <bond cylinder radius>"
echo "unit cell:"
echo " -C <lattice constant>"
+ echo " -m <dimX> <dimY> <dimZ> (mirror atoms)"
echo "visualization volume:"
echo " -nll <x> <y> <z> (near lower left)"
echo " -fur <x> <y> <z> (far upper right)"
echo " -c <x> <y> <z> (camera position)"
echo " -L <x> <y> <z> (camera look)"
echo " -l <x> <y> <z> (light source)"
+ echo "bonds:"
+ echo " -ab <atom number> <cutoff> (auto bonds)"
exit 1;;
esac
done
# calculation from lattic eunits to angstroms
[ "$lc" = "sic" ] && lc=4.359
-[ "$lc" = "si" ] && lc=5.429
+[ "$lc" = "si" ] && lc=5.480
[ "$lc" = "c" ] && lc=3.566
#offset=`echo 0.125 \* $lc | bc`
y1=`echo $y1 \* $lc + $offset | bc`
z1=`echo $z1 \* $lc + $offset | bc`
+mx1=`echo $mx1 \* $lc + $offset | bc`
+my1=`echo $my1 \* $lc + $offset | bc`
+mz1=`echo $mz1 \* $lc + $offset | bc`
+mx2=`echo $mx2 \* $lc + $offset | bc`
+my2=`echo $my2 \* $lc + $offset | bc`
+mz2=`echo $mz2 \* $lc + $offset | bc`
+mx3=`echo $mx3 \* $lc + $offset | bc`
+my3=`echo $my3 \* $lc + $offset | bc`
+mz3=`echo $mz3 \* $lc + $offset | bc`
+
clx=`echo $clx \* $lc + $offset | bc`
cly=`echo $cly \* $lc + $offset | bc`
clz=`echo $clz \* $lc + $offset | bc`
#echo "-----> $x0 $y0 $z0 $x1 $y1 $z1 <-----"
if [ -n "$x0" ]; then
export x0 y0 z0 x1 y1 z1 radius extra
+ export mx1 mx2 mx3
+ export my1 my2 my3
+ export mz1 mz2 mz3
+ export mirror
cat $file | grep -v '#' | awk '\
BEGIN {
x0=ENVIRON["x0"]; y0=ENVIRON["y0"]; z0=ENVIRON["z0"];
x1=ENVIRON["x1"]; y1=ENVIRON["y1"]; z1=ENVIRON["z1"];
+ mx1=ENVIRON["mx1"]; my1=ENVIRON["my1"];
+ mz1=ENVIRON["mz1"]; mx2=ENVIRON["mx2"];
+ my2=ENVIRON["my2"]; mz2=ENVIRON["mz2"];
+ mx3=ENVIRON["mx3"]; my3=ENVIRON["my3"];
+ mz3=ENVIRON["mz3"]; mirror=ENVIRON["mirror"];
radius=ENVIRON["radius"]; extra=ENVIRON["extra"];
+ nx=0; ny=0; nz=0;
}
{
-# print "----> " x0 " " y0 " " z0 " " $2 " " $3 " " $4
-# print "----> " x1 " " y1 " " z1 " " $2 " " $3 " " $4
-#if(($2>=x0)) print $2 " groesser " x0
-#if(($3>=y0)) print $3 " groesser " y0
-#if(($4>=z0)) print $4 " groesser " z0
-#if(($2<=x1)) print $2 " kleiner " x1
-#if(($3<=y1)) print $3 " kleiner " y1
-#if(($4<=z1)) print $4 " kleiner " z1
if(($2>=x0)&&($3>=y0)&&($4>=z0)&&\
($2<=x1)&&($3<=y1)&&($4<=z1)) {
-# if(($2<=x0)&&($3<=y0)&&($4<=z0)&&\
-# ($2>=x1)&&($3>=y1)&&($4>=z1)) {
print "sphere { <"$2","$4","$3">, "radius" ";
if(extra)
print "texture { pigment { color rgb<"$6/4.4",0,"1-$6/4.4"> } ";
print "texture { pigment { color "$5" } ";
print "finish { phong 1 metallic } } }";
}
+
+ if(mirror) {
+
+ nx=$2-mx1; ny=$3-mx2; nz=$4-mx3;
+ if((nx>=x0)&&(ny>=y0)&&(nz>=z0)&&\
+ (nx<=x1)&&(ny<=y1)&&(nz<=z1)) {
+print "// translation: "$2/5.480" "$3/5.480" "$4/5.480" -> "nx/5.480" "ny/5.480" "nz/5.480" ...";
+ print "sphere { <"nx","nz","ny">, "radius" ";
+ 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 } } }";
+ }
+ nx=$2-my1; ny=$3-my2; nz=$4-my3;
+ if((nx>=x0)&&(ny>=y0)&&(nz>=z0)&&\
+ (nx<=x1)&&(ny<=y1)&&(nz<=z1)) {
+ print "sphere { <"nx","nz","ny">, "radius" ";
+ 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 } } }";
+ }
+ nx=$2-mz1; ny=$3-mz2; nz=$4-mz3;
+ if((nx>=x0)&&(ny>=y0)&&(nz>=z0)&&\
+ (nx<=x1)&&(ny<=y1)&&(nz<=z1)) {
+ print "sphere { <"nx","nz","ny">, "radius" ";
+ 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
else
cat $file | grep -v '#' | while read name x y z color temp; do
}' >> temp.pov
fi
- fi
+ fi
+
+ # auto bonds
+ if [ "$ab" = "1" ]; then
+ ((tmp=anr+1))
+ line="`sed -n ${tmp}p $file`"
+ aX=`echo $line | awk '{ print $2 }'`
+ aY=`echo $line | awk '{ print $3 }'`
+ aZ=`echo $line | awk '{ print $4 }'`
+ export aX aY aZ cutoff mirror
+ cat $file | grep -v '#' | awk '\
+ BEGIN {
+ x=ENVIRON["aX"]; y=ENVIRON["aY"]; z=ENVIRON["aZ"];
+ co=ENVIRON["cutoff"]; dist=0; bcr=ENVIRON["bcr"];
+ mx1=ENVIRON["mx1"]; my1=ENVIRON["my1"];
+ mz1=ENVIRON["mz1"]; mx2=ENVIRON["mx2"];
+ my2=ENVIRON["my2"]; mz2=ENVIRON["mz2"];
+ mx3=ENVIRON["mx3"]; my3=ENVIRON["my3"];
+ mz3=ENVIRON["mz3"]; mirror=ENVIRON["mirror"];
+ }
+ {
+ dist=sqrt((x-$2)^2+(y-$3)^2+(z-$4)^2);
+ if((dist<=co)&&(dist>0.01)) {
+ print "cylinder {";
+ print "<"x","z","y">,";
+ print "<"$2","$4","$3">, "bcr;
+ print "pigment { color Blue }";
+ print "}";
+ }
+
+ if(mirror) {
+ nx=$2-mx1; ny=$3-mx2; nz=$4-mx3;
+ dist=sqrt((x-nx)^2+(y-ny)^2+(z-nz)^2)
+ if((dist<=co)&&(dist>0.01)) {
+ print "cylinder {";
+ print "<"x","z","y">,";
+ print "<"nx","nz","ny">, "bcr;
+ print "pigment { color Blue }";
+ print "}";
+ }
+ nx=$2-my1; ny=$3-my2; nz=$4-my3;
+ dist=sqrt((x-nx)^2+(y-ny)^2+(z-nz)^2)
+ if((dist<=co)&&(dist>0.01)) {
+ print "cylinder {";
+ print "<"x","z","y">,";
+ print "<"nx","nz","ny">, "bcr;
+ print "pigment { color Blue }";
+ print "}";
+ }
+ nx=$2-mz1; ny=$3-mz2; nz=$4-mz3;
+ dist=sqrt((x-nx)^2+(y-ny)^2+(z-nz)^2)
+ if((dist<=co)&&(dist>0.01)) {
+ print "cylinder {";
+ print "<"x","z","y">,";
+ print "<"nx","nz","ny">, "bcr;
+ print "pigment { color Blue }";
+ print "}";
+ }
+ }
+
+ }' >> temp.pov
+ fi
# add camera and light source
cat >> temp.pov <<-EOF
projects / physik / posic.git / blobdiff