ctest ref 1DKZcut-min

[unres.git] / ctest / newcorr / prota_unres_energy_check_mult.sh

diff --git a/ctest/newcorr/prota_unres_energy_check_mult.sh b/ctest/newcorr/prota_unres_energy_check_mult.sh
index 3678a03..b47ae04 100755 (executable)
--- a/ctest/newcorr/prota_unres_energy_check_mult.sh
+++ b/ctest/newcorr/prota_unres_energy_check_mult.sh
@@ -154,8 +154,8 @@ elif [ "$1" == "1DKZcut-lang" ]; then
 
 elif [ "$1" == "1DKZcut-min" ]; then
  extremediff="10.0"                    # extreme energy difference, comething went terribly wrong
- expectenergy="-108.0871"              # - expected total energy
- cutoffdiff="8.0"                      # energy cutoff variation - more then this rises warning  
+ expectenergy="-154.36"                # - expected total energy
+ cutoffdiff="10.0"                     # energy cutoff variation - more then this rises warning  
  
  sumsl_return=`grep SUMSL $file|awk '{print $4}'`
  echo 'SUMSL return code' $sumsl_return
@@ -310,7 +310,8 @@ fi
 #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}"`
+myene=$grepene
+absdiff=`awk "function abs(v) {return v < 0 ? -v : v}BEGIN{print abs($grepene+$expectenergy)}"`
 
 true1=`echo "$absdiff >= $extremediff"|bc`
 if [ $true1 -eq 1 ]; then