X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=ctest%2Fprota_unres_energy_check.sh;h=c6e52b32e5c92909b71c33779612271632aa07a0;hp=8497f9da2c8ddba71a8852a21394e477af63c10d;hb=5464a69bec1071f24a02d91a6c4483c3ace66c04;hpb=53a17fa4587252a39b479d21a6062bfdbe5ccb81

diff --git a/ctest/prota_unres_energy_check.sh b/ctest/prota_unres_energy_check.sh
index 8497f9d..c6e52b3 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" ]; then
+ diff=`awk -f checkgrad.awk $file |grep 'Largest abs(numerical/analytical)='|awk '{printf "%15.10f",$3}'`
+ awk -f checkgrad.awk $file 
+ 
+ if [ `echo "a=${diff};a>0.0001"|bc -l` != "0" ]; then
+    echo 'ERROR largest abs(numerical/analytical)' ${diff}
+    echo ' greater than 0.0001'
+    exit 1
+ else
+    exit 0
+ fi
+
                
 else
  exit 1