unstable but might run ...

[physik/posic.git] / runmd

diff --git a/runmd b/runmd
new file mode 100755 (executable)
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