X-Git-Url: https://hackdaworld.org/cgi-bin/gitweb.cgi?a=blobdiff_plain;f=run;h=b46f2ca4e4c60d9040e43aa91be510e4fee68b58;hb=b98288988c7721150c9e872a98e55b9fd3974d9f;hp=4c753fe476cc66aa3586a0a32edad1791c5338ab;hpb=8358faac044f73487d64f5ba46690dd84367e532;p=physik%2Fposic.git

diff --git a/run b/run
index 4c753fe..b46f2ca 100755
--- a/run
+++ b/run
@@ -1,12 +1,28 @@
-./clean
-./posic $@
+if [ -z "$1" ]; then
+	exit
+fi
+
+[ ! -d $1 ] && mkdir $1
+./clean $1
+./sic $@
 if [ "$?" == "0" ]; then
-	./perms
-	argv="`echo $@ | grep -- '-V'`"
-	if [ "$argv" ] ; then
-		base=`echo $argv | awk -F'-V' '{ print $2 }' | \
-			awk '{ print $2 }'`
-		rasmol -nodisplay < ${base}.scr
-		./ppm2avi
+	#./perms
+	if [ "$1" ] ; then
+		# whole simulation cell
+		#./visualize -w 640 -h 480 -d $1
+
+		# center unit cell
+		./visualize -w 640 -h 480 -d $1 \
+		            -nll -2.4 -2.4 -2.4 -fur 3.8 3.8 3.8 \
+			    -b -2.03 -2.03 -2.03 3.39 3.39 3.39 \
+			    -r 0.6 -c 1.5 -15.0 1.5 -B 0.1
+
+		# old rasmol
+		#rasmol -32 -nodisplay < $1/visualize.scr > /dev/null 2>&1
+		./ppm2avi $1
+
+		# copy config and main prog
+		cp -v sic.c $1/sic.c
+		cp -v config.h $1/config.h
 	fi
 fi