From: Cezary Czaplewski <czarek@chem.univ.gda.pl>
Date: Thu, 19 Mar 2020 14:22:14 +0000 (+0100)
Subject: ctest UNRES_M_MD_microcanonical ene tol 6.0
X-Git-Tag: v.3.3.0~117
X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=commitdiff_plain;ds=sidebyside;h=fb9c57fe1b7872e05a738f6f2e1b2817d265b010;p=unres.git

ctest UNRES_M_MD_microcanonical ene tol 6.0
---

diff --git a/ctest/prota_unres_energy_check_mult.sh b/ctest/prota_unres_energy_check_mult.sh
index 25c4be6..47c2937 100644
--- a/ctest/prota_unres_energy_check_mult.sh
+++ b/ctest/prota_unres_energy_check_mult.sh
@@ -66,8 +66,8 @@ elif [ "$1" == "1l2y_micro" ]; then
  ./matplotlib_plot.py $file_stat 
  echo  "<DartMeasurementFile name=\"Energy $1\" type=\"image/png\">`pwd`/${file_stat}_ene.png</DartMeasurementFile>"
 
- if [ `echo "a=${array[0]}-${refe};if(0>a)a*=-1;a>5.0"|bc -l` != "0" ]; then
-  echo 'difference ' `echo "a=${array[0]}-${refe};if(0>a)a*=-1;a"|bc -l` "from reference ave etot ${refe} greater than 5.0"
+ if [ `echo "a=${array[0]}-${refe};if(0>a)a*=-1;a>6.0"|bc -l` != "0" ]; then
+  echo 'difference ' `echo "a=${array[0]}-${refe};if(0>a)a*=-1;a"|bc -l` "from reference ave etot ${refe} greater than 6.0"
   exit 1
  elif [ `echo "a=${array[1]};a>0.40"|bc -l` != "0" ]; then
   echo 'standard deviation greater than 0.40'