ctest multichain protein-peptide complex

[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 473edf9..b0bf3c5 100755 (executable)
--- a/ctest/prota_unres_energy_check.sh
+++ b/ctest/prota_unres_energy_check.sh
@@ -66,13 +66,13 @@ elif [ "$1" == "1l2y_micro" ]; then
   echo 'difference ' `echo "a=${array[0]}-${refe};if(0>a)a*=-1;a"|bc -l` "from reference ave etot ${refe} greater than 5.0"
   exit 1
  elif [ `echo "a=${array[1]};a>0.05"|bc -l` != "0" ]; then
-  echo 'standard deviation greater than 0.1'
+  echo 'standard deviation greater than 0.05'
   exit 1
  else
   exit 0
  fi
 elif [ "$1" == "1L2Y_L" ] || [ "$1" == "1L2Y_NH" ]; then
- chi2=`./matplotlib_fit_hist.py $file_stat`
+ chi2=`./matplotlib_fit_hist.py $file_stat 111`
  echo 'Chi2 for fitting theoretical temperature distribution ' ${chi2}
  echo  "<DartMeasurementFile name=\"Temperature distribution $1\" type=\"image/png\">`pwd`/${file_stat}.png</DartMeasurementFile>"
  
@@ -83,7 +83,7 @@ elif [ "$1" == "1L2Y_L" ] || [ "$1" == "1L2Y_NH" ]; then
     exit 0
  fi
 elif [ "$1" == "1L2Y_B" ]; then
- chi2=`./matplotlib_fit_hist.py $file_stat`
+ chi2=`./matplotlib_fit_hist.py $file_stat 111`
  echo 'Chi2 for fitting theoretical temperature distribution ' ${chi2}
  echo  "<DartMeasurementFile name=\"Temperature distribution $1\" type=\"image/png\">`pwd`/${file_stat}.png</DartMeasurementFile>"
  
@@ -111,6 +111,66 @@ elif [ "$1" == "1L2Y_remd" ]; then
  else
     exit 0
  fi
+
+elif [ "$1" == "1DKZcut-ber" ]; then
+ chi2=`./matplotlib_fit_hist.py $file_stat 519`
+ 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" == "1DKZcut-lang" ]; then
+ chi2=`./matplotlib_fit_hist.py $file_stat 519`
+ 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" == "1DKZcut-min" ]; then
+ extremediff="10.0"                    # extreme energy difference, comething went terribly wrong
+ expectenergy="332.1213"               # - expected total energy
+ cutoffdiff="3.0"                      # energy cutoff variation - more then this rises warning  
+ 
+ sumsl_return=`grep SUMSL $file|awk '{print $4}'`
+ echo 'SUMSL return code' $sumsl_return
+ if [ "$sumsl_return" != "4" ]; then
+   echo 'ERROR = SUMSL return code' $sumsl_return 'is not 4'
+   echo 'but not failing this test, it is known problem with esccor'
+#   exit 1
+ fi
+
+elif [ "$1" == "1DKZcut-ene" ]; then
+ extremediff="10000.0"                 # extreme energy difference, comething went terribly wrong
+ expectenergy="-452.4430"      # - expected total energy
+ cutoffdiff="0.01"                     # energy cutoff variation - more then this rises warning  
+
+elif [ "$1" == "1DKZcut-micro" ]; then
+ refe="-173.573"
+ stat=`awk '{if ( $1 != "#" ) {n++;a=a+$5;a2=a2+$5^2}}END{print a/n,sqrt((a2-a^2/n)/n)}' $file_stat`
+ array=(${stat// / })
+ echo 'average total energy ' ${array[0]}
+ echo 'standard deviation ' ${array[1]}
+ if [ `echo "a=${array[0]}-(${refe});if(0>a)a*=-1;a>5.0"|bc -l` != "0" ]; then
+  echo 'difference ' `echo "a=${array[0]}-${refe};if(0>a)a*=-1;a"|bc -l` "from reference ave etot ${refe} greater than 5.0"
+  exit 1
+ elif [ `echo "a=${array[1]};a>0.05"|bc -l` != "0" ]; then
+  echo 'standard deviation greater than 0.05'
+  exit 1
+ else
+  exit 0
+ fi
+
+
                
 else
  exit 1