X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=ctest%2Fprota_unres_energy_check.sh;h=8c8bdaae18ae1a64d400b285e078556639b5f4c8;hb=ffb060c42bc9686cd2ab189e5f1c8fc4f5da25aa;hp=4d19aaadffdcb2f96042a62fcb8dc8e1bd37016c;hpb=621c80c4c41cb0af595279286effd03acdf0539d;p=unres.git

diff --git a/ctest/prota_unres_energy_check.sh b/ctest/prota_unres_energy_check.sh
index 4d19aaa..8c8bdaa 100755
--- 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}'`