X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=ctest%2Fprota_unres_energy_check.sh;fp=ctest%2Fprota_unres_energy_check.sh;h=3f1edbc291cf51a3bdc6f55e5b9a11b0494ded59;hb=52b02c32c23e21e50a03818e62f699c4afe72633;hp=88ded4bd13fe4fd24d971550aec095fa9445f053;hpb=e97d135e82f85630595f3bc7efa520de5e91dd8a;p=unres.git

diff --git a/ctest/prota_unres_energy_check.sh b/ctest/prota_unres_energy_check.sh
index 88ded4b..3f1edbc 100755
--- a/ctest/prota_unres_energy_check.sh
+++ b/ctest/prota_unres_energy_check.sh
@@ -65,8 +65,8 @@ elif [ "$1" == "1l2y_micro" ]; then
  if [ `echo "a=${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 ${refe} greater than 5.0"
   exit 1
- elif [ `echo "a=${array[1]};a>0.1"|bc -l` != "0" ]; then
-  echo 'standard deviation greater than 0.1'
+ elif [ `echo "a=${array[1]};a>0.15"|bc -l` != "0" ]; then
+  echo 'standard deviation greater than 0.15'
   exit 1
  else
   exit 0
@@ -173,7 +173,7 @@ elif [ "$1" == "1DKZcut-micro" ]; then
 elif [ "$1" == "1ei0_min" ]; then
  extremediff="10.0"			# extreme energy difference, comething went terribly wrong
  expectenergy="151.3218"		# - expected total energy
- cutoffdiff="5.0"			# energy cutoff variation - more then this rises warning  
+ cutoffdiff="6.0"			# energy cutoff variation - more then this rises warning  
  
  refe="134.8382"
  startene=`grep ETOT $file|head -1| awk '{print $2*1.0}'`