added s2xyz tools

[physik/posic.git] / s2xyz_script

diff --git a/s2xyz_script b/s2xyz_script
new file mode 100755 (executable)
index 0000000..98ee7f5
--- /dev/null
+++ b/s2xyz_script
@@ -0,0 +1,14 @@
+#!/bin/bash
+
+DIR="$1"
+
+for i in $1/s-*.save; do
+       FILE="`basename $i`"
+       NUM="`echo $FILE | awk -F- '{ print $2 }' | awk -F. '{ print $1 }'`"
+       TRG="$DIR/atomic_conf_${NUM}.xyz"
+       echo "converting $i -> $TRG"
+       ./s2xyz $i > $TRG
+done
+
+       
+