X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;ds=sidebyside;f=ctest%2Fprota_unres_energy_check.sh;h=bd489895531a46bde0253c3ef6cabaa3ace30d8e;hb=044e117ecabfd83ef2c0f4988470baed4163773a;hp=8186ba7b89d60912de4f6e3fe3ee679cee59cbfe;hpb=689595abb9634ddf02f9642b52a38b4773cea9cc;p=unres.git
diff --git a/ctest/prota_unres_energy_check.sh b/ctest/prota_unres_energy_check.sh
index 8186ba7..bd48989 100755
--- a/ctest/prota_unres_energy_check.sh
+++ b/ctest/prota_unres_energy_check.sh
@@ -203,13 +203,34 @@ elif [ "$1" == "1ei0_min" ]; then
# exit 1
fi
-elif [ "$1" == "prota_CHECKGRAD" ] || [ "$1" == "1DKZcut-checkgrad" ]; then
+elif [ "$1" == "prota_CHECKGRAD" ] || [ "$1" == "1DKZcut-checkgrad" ] || [ "$1" == "checkgrad_dfa" ] || [ "$1" == "Ts866_checkgrad_full" ] ; 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
+ if [ `echo "a=${diff};a>0.0003"|bc -l` != "0" ]; then
echo 'ERROR largest abs(numerical/analytical)' ${diff}
- echo ' greater than 0.0002'
+ echo ' greater than 0.0003'
+ exit 1
+ else
+ exit 0
+ fi
+
+elif [ "$1" == "remd_dfa" ]; then
+ rm -rf remd_all.stat
+ tail -q -n +100 remd_dfa*.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"
+ echo "`pwd`/1L2Y_remd_Tene.png"
+ grep ACC remd_dfa.out_GB000 |tail -7
+ exchange=`grep ACC remd_dfa.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