ctest - more checkgrad tests added

[unres.git] / ctest / prota_unres_energy_check.sh

diff --git a/ctest/prota_unres_energy_check.sh b/ctest/prota_unres_energy_check.sh
index c6e52b3..a4185c5 100755 (executable)
--- a/ctest/prota_unres_energy_check.sh
+++ b/ctest/prota_unres_energy_check.sh
@@ -203,13 +203,13 @@ elif [ "$1" == "1ei0_min" ]; then
 #   exit 1
  fi
 
-elif [ "$1" == "prota_CHECKGRAD" ]; then
- diff=`awk -f checkgrad.awk $file |grep 'Largest abs(numerical/analytical)='|awk '{printf "%15.10f",$3}'`
- awk -f checkgrad.awk $file 
+elif [ "$1" == "prota_CHECKGRAD" ] || [ "$1" == "1DKZcut-checkgrad" ]; then
+ diff=`gawk -f checkgrad.awk $file |grep 'Largest abs(1-numerical/analytical)='|awk '{printf "%15.10f",$3}'`
+ gawk -f checkgrad.awk $file 
  
- if [ `echo "a=${diff};a>0.0001"|bc -l` != "0" ]; then
+ if [ `echo "a=${diff};a>0.0002"|bc -l` != "0" ]; then
     echo 'ERROR largest abs(numerical/analytical)' ${diff}
-    echo ' greater than 0.0001'
+    echo ' greater than 0.0002'
     exit 1
  else
     exit 0