ctest correction to last update

diff --git a/ctest/newcorr/prota_unres_energy_check_mult.sh b/ctest/newcorr/prota_unres_energy_check_mult.sh
index b9b7ded..3678a03 100755 (executable)
--- a/ctest/newcorr/prota_unres_energy_check_mult.sh
+++ b/ctest/newcorr/prota_unres_energy_check_mult.sh
@@ -167,7 +167,7 @@ elif [ "$1" == "1DKZcut-min" ]; then
 
 elif [ "$1" == "1DKZcut-ene" ]; then
  extremediff="10000.0"                 # extreme energy difference, comething went terribly wrong
- expectenergy="-798.3808"      # - expected total energy
+ expectenergy="-805.1292"      # - expected total energy
  cutoffdiff="0.01"                     # energy cutoff variation - more then this rises warning  
 
 elif [ "$1" == "1DKZcut-micro" ]; then
@@ -306,10 +306,11 @@ if [[ $grepene == "NaN" ]]; then
 fi
 
 # Check if energy value is extremely different from expected
-blaene=`floating $grepene`
-myene=`echo $blaene |bc`
-diff=`echo $myene"+("$expectenergy")"|bc`
-absdiff=`echo $diff| sed 's/-//'`
+#blaene=`floating $grepene`
+#myene=`echo $blaene |bc`
+#diff=`echo $myene"+("$expectenergy")"|bc`
+#absdiff=`echo $diff| sed 's/-//'`
+absdiff=`awk "function abs(v) {return v < 0 ? -v : v}BEGIN{print $grepene+$expectenergy}"`
 
 true1=`echo "$absdiff >= $extremediff"|bc`
 if [ $true1 -eq 1 ]; then

diff --git a/ctest/prota_unres_energy_check_mult.sh b/ctest/prota_unres_energy_check_mult.sh
index 524666f..45cdb34 100755 (executable)
--- a/ctest/prota_unres_energy_check_mult.sh
+++ b/ctest/prota_unres_energy_check_mult.sh
@@ -167,7 +167,7 @@ elif [ "$1" == "1DKZcut-min" ]; then
 
 elif [ "$1" == "1DKZcut-ene" ]; then
  extremediff="10000.0"                 # extreme energy difference, comething went terribly wrong
- expectenergy="-805.1292"      # - expected total energy
+ expectenergy="-443.2674"      # - expected total energy
  cutoffdiff="0.01"                     # energy cutoff variation - more then this rises warning  
 
 elif [ "$1" == "1DKZcut-micro" ]; then