X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=ctest%2Fprota_unres_energy_check.sh;h=c6e52b32e5c92909b71c33779612271632aa07a0;hb=5464a69bec1071f24a02d91a6c4483c3ace66c04;hp=3f1edbc291cf51a3bdc6f55e5b9a11b0494ded59;hpb=893a87f1c60ba4440a2d499c063f29a3ecc919e1;p=unres.git
diff --git a/ctest/prota_unres_energy_check.sh b/ctest/prota_unres_energy_check.sh
index 3f1edbc..c6e52b3 100755
--- a/ctest/prota_unres_energy_check.sh
+++ b/ctest/prota_unres_energy_check.sh
@@ -72,6 +72,10 @@ elif [ "$1" == "1l2y_micro" ]; then
exit 0
fi
elif [ "$1" == "1L2Y_L" ] || [ "$1" == "1L2Y_NH" ]; then
+ if [ ! -s $file_stat ]; then
+ echo 'FATAL error - stat file empty'
+ exit 2
+ fi
chi2=`./matplotlib_fit_hist.py $file_stat 111`
echo 'Chi2 for fitting theoretical temperature distribution ' ${chi2}
echo "`pwd`/${file_stat}.png"
@@ -83,6 +87,10 @@ elif [ "$1" == "1L2Y_L" ] || [ "$1" == "1L2Y_NH" ]; then
exit 0
fi
elif [ "$1" == "1L2Y_B" ]; then
+ if [ ! -s $file_stat ]; then
+ echo 'FATAL error - stat file empty'
+ exit 2
+ fi
chi2=`./matplotlib_fit_hist.py $file_stat 111`
echo 'Chi2 for fitting theoretical temperature distribution ' ${chi2}
echo "`pwd`/${file_stat}.png"
@@ -98,6 +106,10 @@ elif [ "$1" == "1L2Y_B" ]; then
elif [ "$1" == "1L2Y_remd" ]; then
rm -rf remd_all.stat
tail -q -n +1000 1L2Y_remd*.stat >remd_all.stat
+ if [ ! -s remd_all.stat ]; then
+ echo 'FATAL error - stat files empty'
+ exit 2
+ fi
./matplotlib_hist.py
echo "`pwd`/1L2Y_remd_ene_hist.png"
@@ -191,6 +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