ctest corrections

[unres.git] / ctest / prota_unres_energy_check.sh

diff --git a/ctest/prota_unres_energy_check.sh b/ctest/prota_unres_energy_check.sh
index a4185c5..8186ba7 100755 (executable)
--- a/ctest/prota_unres_energy_check.sh
+++ b/ctest/prota_unres_energy_check.sh
@@ -21,7 +21,7 @@ if [ "$1" == "prota_ENE" ]; 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="154.9622"               # - expected total energy
+ expectenergy="158.3680"               # - expected total energy
  cutoffdiff="0.1"                      # energy cutoff variation - more then this rises warning  
  
  sumsl_return=`grep SUMSL $file|awk '{print $4}'`
@@ -43,7 +43,7 @@ elif [ "$1" == "1l2y_MIN_INT" ]; then
  fi
 elif [ "$1" == "1l2y_MIN_REGULAR_INT" ]; then
  extremediff="10.0"                    # extreme energy difference, comething went terribly wrong
- expectenergy="5.258893"                       # expected total energy
+ expectenergy="47.55"                  # expected total energy
 #
 # something wrong with REGULAR and sometimes gives code 8 and different energy
 # for now 8 is only warning and cutoffdiff is large