ctest for thermostats: Langevin, Nose-Hoover and Berendsen

[unres.git] / ctest / prota_unres_energy_check.sh

diff --git a/ctest/prota_unres_energy_check.sh b/ctest/prota_unres_energy_check.sh
index 45759b9..3aa859d 100755 (executable)
--- a/ctest/prota_unres_energy_check.sh
+++ b/ctest/prota_unres_energy_check.sh
@@ -70,6 +70,29 @@ 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
+
 else
  exit 1
 fi