ctest update of ref energy with correct sccor values

diff --git a/ctest/prota_unres_energy_check.sh b/ctest/prota_unres_energy_check.sh
index 6dbd4d9..473edf9 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="147.6873"       # - expected total energy
+ 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="154.3960"               # - 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="-46.17584"                      # 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="6.827318"                       # 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
@@ -57,7 +57,7 @@ elif [ "$1" == "1l2y_MIN_REGULAR_INT" ]; then
  fi
 
 elif [ "$1" == "1l2y_micro" ]; then
- refe="73.3418"
+ 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]}
@@ -65,7 +65,7 @@ elif [ "$1" == "1l2y_micro" ]; then
  if [ `echo "a=${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>0.1"|bc -l` != "0" ]; then
+ elif [ `echo "a=${array[1]};a>0.05"|bc -l` != "0" ]; then
   echo 'standard deviation greater than 0.1'
   exit 1
  else
@@ -105,8 +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