X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=ctest%2Fprota_unres_energy_check.sh;h=8186ba7b89d60912de4f6e3fe3ee679cee59cbfe;hb=689595abb9634ddf02f9642b52a38b4773cea9cc;hp=8497f9da2c8ddba71a8852a21394e477af63c10d;hpb=5e3e2fe6fc9024a6ba5c89d9ef9873b34849db5c;p=unres.git

diff --git a/ctest/prota_unres_energy_check.sh b/ctest/prota_unres_energy_check.sh
index 8497f9d..8186ba7 100755
--- a/ctest/prota_unres_energy_check.sh
+++ b/ctest/prota_unres_energy_check.sh
@@ -21,7 +21,7 @@ if [ "$1" == "prota_ENE" ]; then
  cutoffdiff="0.01"			# energy cutoff variation - more then this rises warning  
 elif [ "$1" == "prota_MIN_CART" ]; then
  extremediff="10.0"			# extreme energy difference, comething went terribly wrong
- expectenergy="154.9622"		# - expected total energy
+ expectenergy="158.3680"		# - expected total energy
  cutoffdiff="0.1"			# energy cutoff variation - more then this rises warning  
  
  sumsl_return=`grep SUMSL $file|awk '{print $4}'`
@@ -43,7 +43,7 @@ elif [ "$1" == "1l2y_MIN_INT" ]; then
  fi
 elif [ "$1" == "1l2y_MIN_REGULAR_INT" ]; then
  extremediff="10.0"			# extreme energy difference, comething went terribly wrong
- expectenergy="5.258893"			# expected total energy
+ expectenergy="47.55"			# expected total energy
 #
 # something wrong with REGULAR and sometimes gives code 8 and different energy
 # for now 8 is only warning and cutoffdiff is large
@@ -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