X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;ds=sidebyside;f=ctest%2Fwham_check.sh;h=79d9614de990da7d7947ce632f4a1321923129bf;hb=9453fc761eb545fcb727824c94d012dbf3931951;hp=203a49d2cd67252ea2a863c0bafc383fb16157a5;hpb=b55eec57ab48a82e874a82c088e9f9c3b63b2514;p=unres.git

diff --git a/ctest/wham_check.sh b/ctest/wham_check.sh
index 203a49d..79d9614 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