UNRES-Dock ctest

[unres.git] / ctest / dock / mremd_check.sh

diff --git a/ctest/dock/mremd_check.sh b/ctest/dock/mremd_check.sh
new file mode 100755 (executable)
index 0000000..c72de4f
--- /dev/null
+++ b/ctest/dock/mremd_check.sh
@@ -0,0 +1,19 @@
+#!/bin/bash
+
+ rm -rf remd_all.stat
+ tail -q -n +200 2WFU_dock*.stat >remd_all.stat
+ if [ ! -s remd_all.stat ]; then
+  echo 'FATAL error - stat files empty'
+  exit 2
+ fi
+
+ grep ACC 2WFU_dock.out_GB000 |tail -7
+ exchange=`grep ACC 2WFU_dock.out_GB000 |tail -7|awk '{a=a+$4}END{print a/NR}'`
+ echo "average exchange = ${exchange}"
+ if [ `echo "a=${exchange};a<0.2"|bc -l` != "0" ]; then
+    echo 'ERROR average exchange smaller than 0.2'
+    exit 1
+ else
+    exit 0
+ fi
+