X-Git-Url: https://www.hackdaworld.org/gitweb/?a=blobdiff_plain;f=runmd;fp=runmd;h=c09780c68380f97389194234010e8c19e5145aa7;hb=0d1dfb1e5027d215fced8ca306dd658f692a2a44;hp=0000000000000000000000000000000000000000;hpb=2dddad627c54f294c4c5b5d736178c3ef3288159;p=physik%2Fposic.git

diff --git a/runmd b/runmd
new file mode 100755
index 0000000..c09780c
--- /dev/null
+++ b/runmd
@@ -0,0 +1,37 @@
+if [ -z "$1" ]; then
+	echo "specify a directory for logging and save files"
+	exit
+fi
+
+if [ ! -f ./config ]; then
+	echo "no config file found"
+	exit
+fi
+
+[ ! -d $1 ] && mkdir $1
+
+./clean $1
+
+./mdrun -c ./config -s $1
+
+if [ "$?" == "0" ]; then
+	#./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 -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
+		cp -v config $1/config
+	fi
+fi