X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;ds=sidebyside;f=ctest%2Fprota_unres_energy_check.sh;h=8c8bdaae18ae1a64d400b285e078556639b5f4c8;hb=ffb060c42bc9686cd2ab189e5f1c8fc4f5da25aa;hp=45759b9b7e0335a848d7ff774dfb600dd4c78ede;hpb=b4cbf79a56f2fe37d60dd5111b11e6aef2a03fba;p=unres.git
diff --git a/ctest/prota_unres_energy_check.sh b/ctest/prota_unres_energy_check.sh
index 45759b9..8c8bdaa 100755
--- a/ctest/prota_unres_energy_check.sh
+++ b/ctest/prota_unres_energy_check.sh
@@ -17,11 +17,11 @@ fi
if [ "$1" == "prota_ENE" ]; then
extremediff="10000.0" # extreme energy difference, comething went terribly wrong
- expectenergy="-56066670.000000" # expected total energy
- cutoffdiff="0.1" # energy cutoff variation - more then this rises warning
+ expectenergy="120.6851" # - expected total energy
+ 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="123.8713" # expected total energy
+ expectenergy="123.8713" # - expected total energy
cutoffdiff="0.1" # energy cutoff variation - more then this rises warning
sumsl_return=`grep SUMSL $file|awk '{print $4}'`
@@ -70,6 +70,47 @@ elif [ "$1" == "1l2y_micro" ]; then
else
exit 0
fi
+elif [ "$1" == "1L2Y_L" ] || [ "$1" == "1L2Y_NH" ]; then
+ chi2=`./matplotlib_fit_hist.py $file_stat`
+ echo 'Chi2 for fitting theoretical temperature distribution ' ${chi2}
+ echo "`pwd`/${file_stat}.png"
+
+ if [ `echo "a=${chi2};a>0.001"|bc -l` != "0" ]; then
+ echo 'chi2 greater than 0.001'
+ exit 1
+ else
+ exit 0
+ fi
+elif [ "$1" == "1L2Y_B" ]; then
+ chi2=`./matplotlib_fit_hist.py $file_stat`
+ echo 'Chi2 for fitting theoretical temperature distribution ' ${chi2}
+ echo "`pwd`/${file_stat}.png"
+
+ if [ `echo "a=${chi2};a>0.01"|bc -l` != "0" ]; then
+ echo 'chi2 greater than 0.01'
+ exit 1
+ else
+ exit 0
+ fi
+
+
+elif [ "$1" == "1L2Y_remd" ]; then
+ rm -rf remd_all.stat
+ tail -q -n +1000 1L2Y_remd*.stat >remd_all.stat
+ ./matplotlib_hist.py
+
+ echo "`pwd`/1L2Y_remd_ene_hist.png"
+ echo "`pwd`/1L2Y_remd_Tene.png"
+ grep ACC 1L2Y_remd.out_GB000 |tail -7
+ exchange=`grep ACC 1L2Y_remd.out_GB000 |tail -7|awk '{a=a+$4}END{print a/NR}'`
+ echo "average exchange = ${exchange}"
+ if [ `echo "a=${exchange};a<0.1"|bc -l` != "0" ]; then
+ echo 'ERROR average exchange smaller than 0.1'
+ exit 1
+ else
+ exit 0
+ fi
+
else
exit 1
fi