X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=ctest%2Fprota_unres_energy_check.sh;h=8c8bdaae18ae1a64d400b285e078556639b5f4c8;hb=94b0e723bdb0f8ecbcf6ae149e13db8b75686fb9;hp=3cd5b161c2d4cc842bc80bad0651e5ec24cb2f57;hpb=c61be37fdbdeaeb53d62218e259d528b8f21e7ee;p=unres.git

diff --git a/ctest/prota_unres_energy_check.sh b/ctest/prota_unres_energy_check.sh
index 3cd5b16..8c8bdaa 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
 #
 #
 #----------------------------------------
@@ -16,11 +17,22 @@ fi
 
 if [ "$1" == "prota_ENE" ]; then
  extremediff="10000.0"			# extreme energy difference, comething went terribly wrong
- expectenergy="-56066670.000000"	# expected total energy
- cutoffdiff="0.1"			# energy cutoff variation - more then this rises warning  
+ expectenergy="120.6851"	# - expected total energy
+ cutoffdiff="0.01"			# energy cutoff variation - more then this rises warning  
 elif [ "$1" == "prota_MIN_CART" ]; then
  extremediff="10.0"			# extreme energy difference, comething went terribly wrong
- expectenergy="123.8713"		# expected total energy
+ expectenergy="123.8713"		# - expected total energy
+ cutoffdiff="0.1"			# 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'
+   exit 1
+ fi
+elif [ "$1" == "1l2y_MIN_INT" ]; then
+ extremediff="10.0"			# extreme energy difference, comething went terribly wrong
+ expectenergy="-49.435"			# expected total energy
  cutoffdiff="0.1"			# energy cutoff variation - more then this rises warning  
  
  sumsl_return=`grep SUMSL $file|awk '{print $4}'`
@@ -29,6 +41,21 @@ elif [ "$1" == "prota_MIN_CART" ]; then
    echo 'ERROR = SUMSL return code' $sumsl_return 'is not 4'
    exit 1
  fi
+elif [ "$1" == "1l2y_MIN_REGULAR_INT" ]; then
+ extremediff="10.0"			# extreme energy difference, comething went terribly wrong
+ expectenergy="-1.192"			# expected total energy
+#
+# something wrong with REGULAR and sometimes gives code 8 and different energy
+# for now 8 is only warning and cutoffdiff is large
+#
+ cutoffdiff="6.0"			# energy cutoff variation - more then this rises warning  
+ 
+ sumsl_return=`grep "SUMSL return code:" $file|awk '{print $4}'`
+ echo 'SUMSL return code' $sumsl_return
+ if [ "$sumsl_return" != "4" ]; then
+   echo 'WARNING = SUMSL return code' $sumsl_return 'is not 4'
+ fi
+
 elif [ "$1" == "1l2y_micro" ]; then
  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// / })
@@ -43,6 +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