X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=ctest%2Fprota_unres_energy_check.sh;h=8497f9da2c8ddba71a8852a21394e477af63c10d;hb=d3d989108f2d77732ef9ae4b6d0594ca94b3b25f;hp=4d19aaadffdcb2f96042a62fcb8dc8e1bd37016c;hpb=5af1aa01ab70b57956d6c42395e652c756569d63;p=unres.git
diff --git a/ctest/prota_unres_energy_check.sh b/ctest/prota_unres_energy_check.sh
index 4d19aaa..8497f9d 100755
--- a/ctest/prota_unres_energy_check.sh
+++ b/ctest/prota_unres_energy_check.sh
@@ -17,11 +17,11 @@ 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="145.1742" # - 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="154.9622" # - expected total energy
cutoffdiff="0.1" # energy cutoff variation - more then this rises warning
sumsl_return=`grep SUMSL $file|awk '{print $4}'`
@@ -32,7 +32,7 @@ elif [ "$1" == "prota_MIN_CART" ]; then
fi
elif [ "$1" == "1l2y_MIN_INT" ]; then
extremediff="10.0" # extreme energy difference, comething went terribly wrong
- expectenergy="-49.435" # expected total energy
+ expectenergy="-47.88137" # expected total energy
cutoffdiff="0.1" # energy cutoff variation - more then this rises warning
sumsl_return=`grep SUMSL $file|awk '{print $4}'`
@@ -43,7 +43,7 @@ elif [ "$1" == "1l2y_MIN_INT" ]; then
fi
elif [ "$1" == "1l2y_MIN_REGULAR_INT" ]; then
extremediff="10.0" # extreme energy difference, comething went terribly wrong
- expectenergy="-1.192" # expected total energy
+ expectenergy="5.258893" # 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
@@ -57,21 +57,26 @@ elif [ "$1" == "1l2y_MIN_REGULAR_INT" ]; then
fi
elif [ "$1" == "1l2y_micro" ]; then
+ refe="74.2623"
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]}-103.162;if(0>a)a*=-1;a>5.0"|bc -l` != "0" ]; then
- echo 'difference ' `echo "a=${array[0]}-103.162;if(0>a)a*=-1;a"|bc -l` 'from reference ave etot 103.162 greater than 5.0'
+ if [ `echo "a=${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>0.01"|bc -l` != "0" ]; then
- echo 'standard deviation greater than 0.01'
+ elif [ `echo "a=${array[1]};a>0.15"|bc -l` != "0" ]; then
+ echo 'standard deviation greater than 0.15'
exit 1
else
exit 0
fi
elif [ "$1" == "1L2Y_L" ] || [ "$1" == "1L2Y_NH" ]; then
- chi2=`./matplotlib_fit_hist.py $file_stat`
+ if [ ! -s $file_stat ]; then
+ echo 'FATAL error - stat file empty'
+ exit 2
+ fi
+ chi2=`./matplotlib_fit_hist.py $file_stat 111`
echo 'Chi2 for fitting theoretical temperature distribution ' ${chi2}
echo "`pwd`/${file_stat}.png"
@@ -82,7 +87,11 @@ elif [ "$1" == "1L2Y_L" ] || [ "$1" == "1L2Y_NH" ]; then
exit 0
fi
elif [ "$1" == "1L2Y_B" ]; then
- chi2=`./matplotlib_fit_hist.py $file_stat`
+ if [ ! -s $file_stat ]; then
+ echo 'FATAL error - stat file empty'
+ exit 2
+ fi
+ chi2=`./matplotlib_fit_hist.py $file_stat 111`
echo 'Chi2 for fitting theoretical temperature distribution ' ${chi2}
echo "`pwd`/${file_stat}.png"
@@ -97,6 +106,10 @@ elif [ "$1" == "1L2Y_B" ]; then
elif [ "$1" == "1L2Y_remd" ]; then
rm -rf remd_all.stat
tail -q -n +1000 1L2Y_remd*.stat >remd_all.stat
+ if [ ! -s remd_all.stat ]; then
+ echo 'FATAL error - stat files empty'
+ exit 2
+ fi
./matplotlib_hist.py
echo "`pwd`/1L2Y_remd_ene_hist.png"
@@ -104,12 +117,92 @@ elif [ "$1" == "1L2Y_remd" ]; then
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'
+ if [ `echo "a=${exchange};a<0.2"|bc -l` != "0" ]; then
+ echo 'ERROR average exchange smaller than 0.2'
exit 1
else
exit 0
fi
+
+elif [ "$1" == "1DKZcut-ber" ]; then
+ chi2=`./matplotlib_fit_hist.py $file_stat 519`
+ echo 'Chi2 for fitting theoretical temperature distribution ' ${chi2}
+ echo "`pwd`/${file_stat}.png"
+
+ 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 ' ${chi2}
+ echo "`pwd`/${file_stat}.png"
+
+ 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>0.005"|bc -l` != "0" ]; then
+ echo 'standard deviation greater than 0.005'
+ exit 1
+ else
+ exit 0
+ fi
+
+elif [ "$1" == "1ei0_min" ]; then
+ extremediff="10.0" # extreme energy difference, comething went terribly wrong
+ expectenergy="151.3218" # - expected total energy
+ cutoffdiff="6.0" # energy cutoff variation - more then this rises warning
+
+ refe="134.8382"
+ startene=`grep ETOT $file|head -1| awk '{print $2*1.0}'`
+ echo "initial energy=${startene} reference=${refe}"
+ if [ `echo "a=${startene}-(${refe});if(0>a)a*=-1;a>0.01"|bc -l` != "0" ]; then
+ echo 'difference ' `echo "a=${startene}-${refe};if(0>a)a*=-1;a"|bc -l` "from reference etot ${refe} greater than 0.01"
+ exit 1
+ fi
+
+ 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 dissulfides'
+# exit 1
+ fi
+
else
exit 1