Adam's cluster & unres corrections

[unres.git] / ctest / prota_unres_energy_check_mult.sh

diff --git a/ctest/prota_unres_energy_check_mult.sh b/ctest/prota_unres_energy_check_mult.sh
index 524666f..5234ae2 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
@@ -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