From: Cezary Czaplewski <czarek@chem.univ.gda.pl>
Date: Fri, 20 Mar 2020 07:59:13 +0000 (+0100)
Subject: ctest dock wham ref values
X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=commitdiff_plain;h=66d047d9b96a80dccb0b9fbc8245ef23a0a7c56e;p=unres.git

ctest dock wham ref values
---

diff --git a/ctest/dock/wham_check.sh b/ctest/dock/wham_check.sh
index 1cb888c..baa23ac 100755
--- a/ctest/dock/wham_check.sh
+++ b/ctest/dock/wham_check.sh
@@ -25,13 +25,13 @@ echo 'average rms for T<280 ' $rms
   error=1
  fi
 
- if [ `echo "a=$max-293;if(0>a)a*=-1;a>10.0"|bc -l` != "0" ]; then
-  echo 'ERROR wrong T max of Cv(T) by more than 10 K'
+ if [ `echo "a=$max-313;if(0>a)a*=-1;a>100.0"|bc -l` != "0" ]; then
+  echo 'ERROR wrong T max of Cv(T) by more than 100 K'
   error=1
  fi
 
- if [ `echo "a=$rms-9.3;if(0>a)a*=-1;a>0.2"|bc -l` != "0" ]; then
-  echo 'ERROR wrong average rms for T<280 by more than 0.2'
+ if [ `echo "a=$rms-8.6;if(0>a)a*=-1;a>2.0"|bc -l` != "0" ]; then
+  echo 'ERROR wrong average rms for T<280 by more than 2.0'
   error=1
  fi