ctest ENE changed to minimize unres_pdb structure

[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 4d19aaa..8c8bdaa 100755 (executable)
--- a/ctest/prota_unres_energy_check.sh
+++ b/ctest/prota_unres_energy_check.sh
@@ -17,11 +17,11 @@ fi
 
 if [ "$1" == "prota_ENE" ]; then
  extremediff="10000.0"                 # extreme energy difference, comething went terribly wrong
- expectenergy="-56066670.000000"       # expected total energy
- cutoffdiff="0.1"                      # energy cutoff variation - more then this rises warning  
+ expectenergy="120.6851"       # - expected total energy
+ 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="123.8713"               # expected total energy
+ expectenergy="123.8713"               # - expected total energy
  cutoffdiff="0.1"                      # energy cutoff variation - more then this rises warning  
  
  sumsl_return=`grep SUMSL $file|awk '{print $4}'`