X-Git-Url: https://www.hackdaworld.org/gitweb/?p=physik%2Fposic.git;a=blobdiff_plain;f=run;h=657e6fb1e3e7a3344b6ca779a91aa637ac8dbe91;hp=34b75bd26bc263d303f35f8139c701a44e538748;hb=HEAD;hpb=b5b47daaa3718c4dec2056fe5147668023575b8e

diff --git a/run b/run
index 34b75bd..657e6fb 100755
--- a/run
+++ b/run
@@ -1,12 +1,29 @@
+if [ -z "$1" ]; then
+	exit
+fi
+
 [ ! -d $1 ] && mkdir $1
 ./clean $1
 ./sic $@
 if [ "$?" == "0" ]; then
 	#./perms
 	if [ "$1" ] ; then
+		# whole simulation cell
 		#./visualize -w 640 -h 480 -d $1
-		./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
+
+		# center unit cell
+		./visualize -w 640 -h 480 -d $1 \
+		            -nll -0.56 -0.56 -0.56 -fur 0.56 0.56 0.56 \
+			    -b -0.5 -0.5 -0.5 0.5 0.5 0.5 \
+			    -c -0.2 -2.0 0.6 -L 0 0 -0.1 \
+			    -r 0.6 -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