X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=ctest%2Fprota_unres_energy_check_mult.sh;h=8831cfef24c16d4eeb9ea7255c5b86c4727c6b31;hb=ee6fc3238c648029c75d83863fe62448d5af9358;hp=8ed927879dfa40811c764e6eef92f750b4a17653;hpb=7615c432046c47ff6322ff328b087bbb5e806a7a;p=unres.git

diff --git a/ctest/prota_unres_energy_check_mult.sh b/ctest/prota_unres_energy_check_mult.sh
index 8ed9278..8831cfe 100755
--- a/ctest/prota_unres_energy_check_mult.sh
+++ b/ctest/prota_unres_energy_check_mult.sh
@@ -21,7 +21,7 @@ if [ "$1" == "prota_ENE_m" ]; then
  cutoffdiff="0.01"			# energy cutoff variation - more then this rises warning  
 elif [ "$1" == "prota_MIN_CART" ]; then
  extremediff="10.0"			# extreme energy difference, comething went terribly wrong
- expectenergy="158.3680"		# - expected total energy
+ expectenergy="158.7321"		# - expected total energy
  cutoffdiff="0.1"			# energy cutoff variation - more then this rises warning  
  
  sumsl_return=`grep SUMSL $file|awk '{print $4}'`
@@ -57,7 +57,7 @@ elif [ "$1" == "1l2y_MIN_REGULAR_INT" ]; then
  fi
 
 elif [ "$1" == "1l2y_micro" ]; then
- refe="37.527"
+ refe="74.2623"
  stat=`awk '{if ( $1 != "#" ) {n++;a=a+$5;a2=a2+$5^2}}END{print a/n,sqrt((a2-a^2/n)/n)}' $file_stat`
  array=(${stat// / })
  echo 'average total energy ' ${array[0]}
@@ -150,7 +150,7 @@ elif [ "$1" == "1DKZcut-lang" ]; then
 
 elif [ "$1" == "1DKZcut-min" ]; then
  extremediff="10.0"			# extreme energy difference, comething went terribly wrong
- expectenergy="332.1213"		# - expected total energy
+ expectenergy="323.6931"		# - expected total energy
  cutoffdiff="3.0"			# energy cutoff variation - more then this rises warning  
  
  sumsl_return=`grep SUMSL $file|awk '{print $4}'`