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}'`
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
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 "<DartMeasurementFile name=\"Temperature distribution $1\" type=\"image/png\">`pwd`/${file_stat}.png</DartMeasurementFile>"
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 "<DartMeasurementFile name=\"Temperature distribution $1\" type=\"image/png\">`pwd`/${file_stat}.png</DartMeasurementFile>"
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 "<DartMeasurementFile name=\"Histograms $1\" type=\"image/png\">`pwd`/1L2Y_remd_ene_hist.png</DartMeasurementFile>"
# 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