From 65e55b70d913cf2203224696861a2159b9d333b8 Mon Sep 17 00:00:00 2001
From: Cezary Czaplewski <czarek@chem.univ.gda.pl>
Date: Tue, 22 Mar 2016 07:19:19 +0100
Subject: [PATCH] ctest wham checks energy differs

---
 ctest/wham_check.sh |   17 +++++++++++++++--
 1 file changed, 15 insertions(+), 2 deletions(-)

diff --git a/ctest/wham_check.sh b/ctest/wham_check.sh
index 203a49d..5dc8011 100755
--- a/ctest/wham_check.sh
+++ b/ctest/wham_check.sh
@@ -12,17 +12,30 @@ if [ ! -f $file ]; then
     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'
-  exit 1
+  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'
-  exit 1
+  error=1
+ fi
+
+ if [ error != "0" ];then
+   exit 1
  fi
+ 
\ No newline at end of file
-- 
1.7.9.5