X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;ds=sidebyside;f=ctest%2Fprota_unres_energy_check.sh;fp=ctest%2Fprota_unres_energy_check.sh;h=868163f1458cb0260d004191c3039308099336f1;hb=782e7a6f4817c4413f6c1bb34aed24c42305e91c;hp=3aa859d18977f0e10332bd2ae82b87260cd53da6;hpb=b32927cd966b7f46b7d65a4f6f220e3ff9894140;p=unres.git

diff --git a/ctest/prota_unres_energy_check.sh b/ctest/prota_unres_energy_check.sh
index 3aa859d..868163f 100755
--- a/ctest/prota_unres_energy_check.sh
+++ b/ctest/prota_unres_energy_check.sh
@@ -93,6 +93,23 @@ elif [ "$1" == "1L2Y_B" ]; then
     exit 0
  fi
 
+
+elif [ "$1" == "1L2Y_remd" ]; then
+ tail -q -n +5 1L2Y_remd*.stat >remd_all.stat
+ ./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 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