X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=ctest%2Fprota_unres_energy_check.sh;h=513e33bc1db6a7519b1fb51e4477747f78c69a09;hb=828fc390e02e83c9cc50bf3baf74c9ba1a122041;hp=8186ba7b89d60912de4f6e3fe3ee679cee59cbfe;hpb=694c1af5bfc92fcd686c4fe6a84c8fc1b08e8395;p=unres.git

diff --git a/ctest/prota_unres_energy_check.sh b/ctest/prota_unres_energy_check.sh
index 8186ba7..513e33b 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  "<DartMeasurementFile name=\"Histograms $1\" type=\"image/png\">`pwd`/1L2Y_remd_ene_hist.png</DartMeasurementFile>"
+ echo  "<DartMeasurementFile name=\"Energy $1\" type=\"image/png\">`pwd`/1L2Y_remd_Tene.png</DartMeasurementFile>" 
+ 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