X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=ctest%2Fprota_unres_energy_check.sh;h=a4185c5cc69dd9762e8cb41461e4b0f904bb75a2;hb=428260002283b6a07500e4b81c4182423fd2f26e;hp=8497f9da2c8ddba71a8852a21394e477af63c10d;hpb=4de6173cf68fb7cb3fa6aefa21d479615d2f55df;p=unres.git

diff --git a/ctest/prota_unres_energy_check.sh b/ctest/prota_unres_energy_check.sh
index 8497f9d..a4185c5 100755
--- a/ctest/prota_unres_energy_check.sh
+++ b/ctest/prota_unres_energy_check.sh
@@ -203,6 +203,18 @@ elif [ "$1" == "1ei0_min" ]; then
 #   exit 1
  fi
 
+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>0.0002"|bc -l` != "0" ]; then
+    echo 'ERROR largest abs(numerical/analytical)' ${diff}
+    echo ' greater than 0.0002'
+    exit 1
+ else
+    exit 0
+ fi
+
                
 else
  exit 1