X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;ds=sidebyside;f=ctest%2Fprota_unres_energy_check.sh;h=4d19aaadffdcb2f96042a62fcb8dc8e1bd37016c;hb=e591c3c3d6c59670238b41ad75cb1bc998a18339;hp=5901cee1f7ce05af15b57dd6f45db0acae31fd5e;hpb=9206ccdbc622319f610b51589628601b58666d12;p=unres.git

diff --git a/ctest/prota_unres_energy_check.sh b/ctest/prota_unres_energy_check.sh
index 5901cee..4d19aaa 100755
--- a/ctest/prota_unres_energy_check.sh
+++ b/ctest/prota_unres_energy_check.sh
@@ -1,6 +1,7 @@
 #!/bin/bash
 #
 # Writen by Dawid Jagieła and Adam Sieradzan
+# and Cezary Czaplewski
 #
 #
 #----------------------------------------
@@ -69,6 +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  "<DartMeasurementFile name=\"Temperature distribution $1\" type=\"image/png\">`pwd`/${file_stat}.png</DartMeasurementFile>"
+ 
+ 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  "<DartMeasurementFile name=\"Temperature distribution $1\" type=\"image/png\">`pwd`/${file_stat}.png</DartMeasurementFile>"
+ 
+ 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  "<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