X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=visualize;h=7dc964ea638e8053330f70b07b85a645687ebaa4;hb=67df6b3a722a44e36fd56f3f040c3c9726b3fc3f;hp=ab6e374ebd551c65074c3bd89b28df2bf9efe36e;hpb=95cfeec6fbbfa975d5ac5b99ec3f7386ca3d6071;p=physik%2Fposic.git

diff --git a/visualize b/visualize
index ab6e374..7dc964e 100755
--- a/visualize
+++ b/visualize
@@ -23,18 +23,24 @@ pigment { color Blue }
 EOF
 }
 
+# defaults
+
+lc=5.429
 directory="doesnt_exist____for_sure"
 width="640"
 height="480"
-radius="1.0"
-x0=""; y0=""; z0="";
-x1=""; y1=""; z1="";
+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";
+
+# parse argv
 
 while [ "$1" ]; do
 	case "$1" in
@@ -45,11 +51,13 @@ 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;;
 		*)
 				echo "options:"
 				echo "########"
@@ -61,6 +69,8 @@ while [ "$1" ]; do
 				echo "atom size:"
 				echo "  -r <radius>"
 				echo "  -B <bond cylinder radius>"
+				echo "unit cell:"
+				echo "  -C <lattice constant>"
 				echo "visualization volume:"
 				echo "  -nll <x> <y> <z> (near lower left)"
 				echo "  -fur <x> <y> <z> (far upper right)"
@@ -69,19 +79,61 @@ while [ "$1" ]; do
 				echo "  -b <x0> <y0> <z0> <x1> <y1> <z1>"
 				echo "povray:"
 				echo "  -c <x> <y> <z> (camera position)"
+				echo "  -L <x> <y> <z> (camera look)"
 				echo "  -l <x> <y> <z> (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`
+
+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
+# 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"
@@ -222,7 +274,7 @@ 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