X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=ctest%2Fprota_unres_energy_check.sh;h=6dbd4d96d35f5789da8a83397ec359103eb2baa3;hb=dd278a04b418a0d8afd009d03dada9d5096c01db;hp=8c8bdaae18ae1a64d400b285e078556639b5f4c8;hpb=ffb060c42bc9686cd2ab189e5f1c8fc4f5da25aa;p=unres.git

diff --git a/ctest/prota_unres_energy_check.sh b/ctest/prota_unres_energy_check.sh
index 8c8bdaa..6dbd4d9 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="120.6851"	# - expected total energy
+ expectenergy="147.6873"	# - 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="154.3960"		# - expected total energy
  cutoffdiff="0.1"			# energy cutoff variation - more then this rises warning  
  
  sumsl_return=`grep SUMSL $file|awk '{print $4}'`
@@ -32,7 +32,7 @@ elif [ "$1" == "prota_MIN_CART" ]; then
  fi
 elif [ "$1" == "1l2y_MIN_INT" ]; then
  extremediff="10.0"			# extreme energy difference, comething went terribly wrong
- expectenergy="-49.435"			# expected total energy
+ expectenergy="-46.17584"			# 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="-1.192"			# expected total energy
+ expectenergy="6.827318"			# 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
@@ -57,15 +57,16 @@ elif [ "$1" == "1l2y_MIN_REGULAR_INT" ]; then
  fi
 
 elif [ "$1" == "1l2y_micro" ]; then
+ refe="73.3418"
  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]}
  echo 'standard deviation ' ${array[1]}
- if [ `echo "a=${array[0]}-103.162;if(0>a)a*=-1;a>5.0"|bc -l` != "0" ]; then
-  echo 'difference ' `echo "a=${array[0]}-103.162;if(0>a)a*=-1;a"|bc -l` 'from reference ave etot 103.162 greater than 5.0'
+ if [ `echo "a=${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>0.01"|bc -l` != "0" ]; then
-  echo 'standard deviation greater than 0.01'
+ elif [ `echo "a=${array[1]};a>0.1"|bc -l` != "0" ]; then
+  echo 'standard deviation greater than 0.1'
   exit 1
  else
   exit 0