From: Cezary Czaplewski <czarek@chem.univ.gda.pl>
Date: Sun, 22 Mar 2020 13:33:50 +0000 (+0100)
Subject: ctest dfa wham check
X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=commitdiff_plain;h=3772a6b90ec257b0637a9fbd9363859eae8b017a

ctest dfa wham check
---

diff --git a/ctest/dfa/wham_check.sh b/ctest/dfa/wham_check.sh
index 203ca2a..5f408aa 100755
--- a/ctest/dfa/wham_check.sh
+++ b/ctest/dfa/wham_check.sh
@@ -25,15 +25,15 @@ echo 'average rms for T<260 ' $rms
   error=1
  fi
 
- if [ `echo "a=$max-242;if(0>a)a*=-1;a>10.0"|bc -l` != "0" ]; then
+ if [ `echo "a=$max-309;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=$rms-3.0;if(0>a)a*=-1;a>0.2"|bc -l` != "0" ]; then
-#  echo 'ERROR wrong average rms for T<260 by more than 0.2'
-#  error=1
-# fi
+if [ `echo "a=$rms-1.36;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