X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=ctest%2Fdock%2Fwham_check.sh;fp=ctest%2Fdock%2Fwham_check.sh;h=1cb888cb8ea7a78bc28aa2ae8b3b226a9102952c;hb=c844b7d5a2e7835de404e9fd038218924794d709;hp=0000000000000000000000000000000000000000;hpb=86a7a0fff3fb6d1c18791c4d2723ee3173d2cf65;p=unres.git

diff --git a/ctest/dock/wham_check.sh b/ctest/dock/wham_check.sh
new file mode 100755
index 0000000..1cb888c
--- /dev/null
+++ b/ctest/dock/wham_check.sh
@@ -0,0 +1,41 @@
+#!/bin/bash
+
+if [ "$1" == "wham" ]; then
+ file=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<280) {a=a+$5;n++}}END{print a/n}' $file`
+echo 'average rms for T<280 ' $rms
+
+ if [ `grep differs wham.out* |wc -l` != "0" ]; then
+  echo 'ERROR: energy differs remarkably from  the value read in'  
+  echo 'first 10 warnings'
+  grep differs wham.out*|head -10
+  error=1
+ fi
+
+ if [ `echo "a=$max-293;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=$rms-9.3;if(0>a)a*=-1;a>0.2"|bc -l` != "0" ]; then
+  echo 'ERROR wrong average rms for T<280 by more than 0.2'
+  error=1
+ fi
+
+ if [ "$error" != "0" ];then
+   exit 1
+ fi
+ 
\ No newline at end of file