X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;ds=sidebyside;f=ctest%2Fprota_unres_energy_check.sh;h=473edf92d1d86bb83728c4f5c560b5f286745cea;hb=b66a627d8c178164a384ce6d0424b9098232c6e1;hp=4d19aaadffdcb2f96042a62fcb8dc8e1bd37016c;hpb=8455ea3bbd427f3667304fe570f8ba0d562f100c;p=unres.git

diff --git a/ctest/prota_unres_energy_check.sh b/ctest/prota_unres_energy_check.sh
index 4d19aaa..473edf9 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="145.1742"	# - 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="154.9622"		# - 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="-47.88137"			# 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="5.258893"			# 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="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]}
  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>0.05"|bc -l` != "0" ]; then
+  echo 'standard deviation greater than 0.1'
   exit 1
  else
   exit 0
@@ -104,8 +105,8 @@ elif [ "$1" == "1L2Y_remd" ]; then
  grep ACC 1L2Y_remd.out_GB000 |tail -7
  exchange=`grep ACC 1L2Y_remd.out_GB000 |tail -7|awk '{a=a+$4}END{print a/NR}'`
  echo "average exchange = ${exchange}"
- if [ `echo "a=${exchange};a<0.1"|bc -l` != "0" ]; then
-    echo 'ERROR average exchange smaller than 0.1'
+ if [ `echo "a=${exchange};a<0.2"|bc -l` != "0" ]; then
+    echo 'ERROR average exchange smaller than 0.2'
     exit 1
  else
     exit 0