X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=visualize;h=ab6e374ebd551c65074c3bd89b28df2bf9efe36e;hb=422f72e6415c6275f359fd5e462fa232e7dc2e87;hp=f24e7b76490b011ef4766078ab190eaf586f316c;hpb=863fae26146496ac4bc3bc6c95cbffff7bb6eca2;p=physik%2Fposic.git

diff --git a/visualize b/visualize
index f24e7b7..ab6e374 100755
--- a/visualize
+++ b/visualize
@@ -5,14 +5,36 @@
 # author: frank.zirkelbach@physik.uni-augsburg.de
 #
 
+# help function
+draw_cyl() {
+	cat >> temp.pov <<-EOF
+cylinder {
+<$1, $3, $2>, <$4, $6, $5>, 0.05
+pigment { color White }
+}
+EOF
+}
+draw_bond() {
+	cat >> temp.pov <<-EOF
+cylinder {
+<$1, $3, $2>, <$4, $6, $5>, $7
+pigment { color Blue }
+}
+EOF
+}
+
 directory="doesnt_exist____for_sure"
-width="1024"
-height="768"
+width="640"
+height="480"
 radius="1.0"
 x0=""; y0=""; z0="";
 x1=""; y1=""; z1="";
 cx=""; cy=""; cz="";
 lx="0"; ly="-100"; lz="100";
+ortographic=""
+bx0=""; by0=""; bz0="";
+bx1=""; by1=""; bz1="";
+bcr="";
 
 while [ "$1" ]; do
 	case "$1" in
@@ -25,6 +47,9 @@ while [ "$1" ]; do
 		-c)		cx=$2; cy=$3; cz=$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;;
 		*)
 				echo "options:"
 				echo "########"
@@ -35,17 +60,20 @@ while [ "$1" ]; do
 				echo "  -h <height>"
 				echo "atom size:"
 				echo "  -r <radius>"
+				echo "  -B <bond cylinder radius>"
 				echo "visualization volume:"
 				echo "  -nll <x> <y> <z> (near lower left)"
 				echo "  -fur <x> <y> <z> (far upper right)"
 				echo "  -o (ortographic)"
+				echo "bounding box:"
+				echo "  -b <x0> <y0> <z0> <x1> <y1> <z1>"
 				echo "povray:"
 				echo "  -c <x> <y> <z> (camera position)"
 				echo "  -l <x> <y> <z> (light source)"
 				exit 1;;
 	esac
 done
-		
+
 if [ ! -d $directory ] ; then
 	echo "no valid directory"
 	exit 1
@@ -76,8 +104,8 @@ EOF
 		export x0 y0 z0 x1 y1 z1 radius
 		cat $file | grep -v '#' | awk '\
 		BEGIN {
-			x0=ENVIRON["x0"]; y0==ENVIRON["y0"]; z0==ENVIRON["z0"];
-			x1=ENVIRON["x1"]; y0==ENVIRON["y1"]; z0==ENVIRON["z1"];
+			x0=ENVIRON["x0"]; y0=ENVIRON["y0"]; z0=ENVIRON["z0"];
+			x1=ENVIRON["x1"]; y1=ENVIRON["y1"]; z1=ENVIRON["z1"];
 			radius=ENVIRON["radius"];
 		}
 		{
@@ -85,7 +113,7 @@ EOF
 			   ($2<=x1)&&($3<=y1)&&($4<=z1)) {
 				print "sphere { <"$2","$4","$3">, "radius" ";
 				print "texture { pigment { color "$5" } ";
-				print "finish { phong 1, metallic } } }";
+				print "finish { phong 1 metallic } } }";
 			}
 		}' >> temp.pov
 	else
@@ -106,17 +134,84 @@ EOF
 	fi
 
 	# boundaries
+	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 $z1 $y1 $x2 $z2 $y2 0.05
 	done
+
+	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
 
+	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
 camera {