Merge branch 'prerelease-3.2.1'

[unres.git] / ctest / wham_check.sh

diff --git a/ctest/wham_check.sh b/ctest/wham_check.sh
new file mode 100755 (executable)
index 0000000..79d9614
--- /dev/null
+++ b/ctest/wham_check.sh
@@ -0,0 +1,41 @@
+#!/bin/bash
+
+if [ "$1" == "1L2Y_wham" ]; then
+ file=1L2Y_wham.thermal
+else
+ exit 1
+fi
+
+# Check if file exist
+if [ ! -f $file ]; then
+    echo "CRITICAL: out $file do not exist"
+    exit 2
+fi
+
+error=0
+max=`awk '{print $1,$7*1}' $file | sort -n -k 2 | awk 'END{print $1}'`
+echo 'T of max Cv(T) ' $max
+rms=`awk '{if ($1<260) {a=a+$5;n++}}END{print a/n}' $file`
+echo 'average rms for T<260 ' $rms
+
+ if [ `grep differs 1L2Y_wham.out* |wc -l` != "0" ]; then
+  echo 'ERROR: energy differs remarkably from  the value read in'  
+  echo 'first 10 warnings'
+  grep differs 1L2Y_wham.out*|head -10
+  error=1
+ fi
+
+ if [ `echo "a=$max-316;if(0>a)a*=-1;a>10.0"|bc -l` != "0" ]; then
+  echo 'ERROR wrong T max of Cv(T) by more than 10 K'
+  error=1
+ fi
+
+ if [ `echo "a=$rms-3.0;if(0>a)a*=-1;a>0.2"|bc -l` != "0" ]; then
+  echo 'ERROR wrong average rms for T<260 by more than 0.2'
+  error=1
+ fi
+
+ if [ "$error" != "0" ];then
+   exit 1
+ fi
+ 
\ No newline at end of file