X-Git-Url: https://www.hackdaworld.org/gitweb/?a=blobdiff_plain;f=visualize;h=f24e7b76490b011ef4766078ab190eaf586f316c;hb=863fae26146496ac4bc3bc6c95cbffff7bb6eca2;hp=b85b83939134cfd6a54ecf9e08f85feabe29539b;hpb=c1f74e23422d004f7b9d2493cc747871c7ebfbae;p=physik%2Fposic.git

diff --git a/visualize b/visualize
index b85b839..f24e7b7 100755
--- a/visualize
+++ b/visualize
@@ -1,15 +1,60 @@
 #!/bin/sh
 
-if [ ! -d $1 ] ; then
-	echo "no such directory -> $1"
-	exit
+#
+# visualization script
+# author: frank.zirkelbach@physik.uni-augsburg.de
+#
+
+directory="doesnt_exist____for_sure"
+width="1024"
+height="768"
+radius="1.0"
+x0=""; y0=""; z0="";
+x1=""; y1=""; z1="";
+cx=""; cy=""; cz="";
+lx="0"; ly="-100"; lz="100";
+
+while [ "$1" ]; do
+	case "$1" in
+		-d)		directory=$2;		shift 2;;
+		-w)		width=$2;		shift 2;;
+		-h)		height=$2;		shift 2;;
+		-r)		radius=$2;		shift 2;;
+		-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)		lx=$2; ly=$3; lz=$4;	shift 4;;
+		-o)		ortographic=1;		shift 1;;
+		*)
+				echo "options:"
+				echo "########"
+				echo "directory to progress:"
+				echo "  -d <directory> (mandatory)"
+				echo "png dim:"
+				echo "  -w <width>"
+				echo "  -h <height>"
+				echo "atom size:"
+				echo "  -r <radius>"
+				echo "visualization volume:"
+				echo "  -nll <x> <y> <z> (near lower left)"
+				echo "  -fur <x> <y> <z> (far upper right)"
+				echo "  -o (ortographic)"
+				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
 fi
 
-POVRAY="povray -W1024 -H768 -d" 
+POVRAY="povray -W${width} -H${height} -d" 
 
-echo "processing $1 ..."
+for file in $directory/atomic_conf_*.xyz; do
 
-for file in $1/povray_*.in ; do
 	cat > temp.pov <<-EOF
 #include "colors.inc"
 #include "textures.inc"
@@ -21,49 +66,75 @@ for file in $1/povray_*.in ; do
 EOF
 
 	# meta info
-	count=`grep '# \[C\]' $file | awk '{ print $3 }'`
-	time=`grep '# \[T\]' $file | awk '{ print $3 }'`
-	camloc=`grep '# \[L\]' $file | awk '{ print $3 }'`
+	count=`grep '# \[P\]' $file | awk '{ print $3 }'`
+	time=`grep '# \[P\]' $file | awk '{ print $4 }'`
+	camloc=`grep '# \[P\]' $file | awk '{ print $5 }'`
+	[ -n "$cx" -a -n "$cy" -a -n "$cz" ] && camloc="<$cx,$cz,$cy>"
 
 	# atoms
-	cat $file | grep -v '#' | while read radius x y z ; do #temp dis; do
-		cat >> temp.pov <<-EOF
+	if [ -n "$x0" ]; then
+		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"];
+			radius=ENVIRON["radius"];
+		}
+		{
+			if(($2>=x0)&&($3>=y0)&&($4>=z0)&&\
+			   ($2<=x1)&&($3<=y1)&&($4<=z1)) {
+				print "sphere { <"$2","$4","$3">, "radius" ";
+				print "texture { pigment { color "$5" } ";
+				print "finish { phong 1, metallic } } }";
+			}
+		}' >> temp.pov
+	else
+		cat $file | grep -v '#' | while read name x y z color temp; do
+			cat >> temp.pov <<-EOF
 sphere {
-	<$x, $z, $y>, $radius
-	texture {
-		pigment { color Yellow }
-		finish {
-			phong 1
-			metallic
-		 }
-	}
+<$x, $z, $y>, $radius
+texture {
+pigment { color $color }
+finish {
+phong 1
+metallic
+}
+}
 }
 EOF
-	done
+		done
+	fi
 
 	# boundaries
+	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, $y2>, 0.05
-	pigment { color White }
+<$x1, $z1, $y1>, <$x2, $z2, $y2>, 0.05
+pigment { color White }
 }
 EOF
 	done
+	fi
 
 	# add camera and light source
 	cat >> temp.pov <<-EOF
 camera {
-//	orthographic
-	location $camloc
-	look_at <0,0,0>
+EOF
+	if [ -n "$ortographic" ]; then  cat >> temp.pov <<-EOF
+orthographic
+EOF
+	fi
+	cat >> temp.pov <<-EOF
+location $camloc
+look_at <0,0,0>
 }
-light_source { <0,10000,0> color White shadowless }
+light_source { <0,100,-100> color White shadowless }
 EOF
 
 	# mv png
 	$POVRAY temp.pov > /dev/null 2>&1
-	mv temp.png `echo $file | sed 's/\.in/\.png/'`
+	mv temp.png `echo $file | sed 's/\.xyz/\.png/'`
 
 done