X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=ctest%2Fnewcorr%2Fprota_unres_energy_check_mult.sh;h=b1da84b0154a8ffadbd8a65dca1c1cf1f46f3763;hb=25149eedfd23dd08ea519ea9a3c9f3cc0279805f;hp=b9b7ded972cb2d5a108757eaedeaeb311f74f0a5;hpb=3cb6df0b08787ad73703a15f92134f5ead5326a4;p=unres.git diff --git a/ctest/newcorr/prota_unres_energy_check_mult.sh b/ctest/newcorr/prota_unres_energy_check_mult.sh index b9b7ded..b1da84b 100755 --- a/ctest/newcorr/prota_unres_energy_check_mult.sh +++ b/ctest/newcorr/prota_unres_energy_check_mult.sh @@ -17,11 +17,11 @@ fi if [ "$1" == "prota_ENE_m" ]; then extremediff="10000.0" # extreme energy difference, comething went terribly wrong - expectenergy="-139.921" # - expected total energy + expectenergy="-139.9208" # - 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="-70.003" # - expected total energy + expectenergy="-72.16054" # - expected total energy cutoffdiff="0.1" # energy cutoff variation - more then this rises warning sumsl_return=`grep SUMSL $file|awk '{print $4}'` @@ -43,12 +43,12 @@ 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="-81.2665" # expected total energy + expectenergy="-29.0" # expected total energy # -# something wrong with REGULAR and sometimes gives code 8 and different energy +# something wrong with REGUL18178586AR 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 + cutoffdiff="10.0" # energy cutoff variation - more then this rises warning sumsl_return=`grep "SUMSL return code:" $file|awk '{print $4}'` echo 'SUMSL return code' $sumsl_return @@ -57,7 +57,7 @@ elif [ "$1" == "1l2y_MIN_REGULAR_INT" ]; then fi elif [ "$1" == "1l2y_micro" ]; then - refe="188.051" + refe="190.0" 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]} @@ -66,8 +66,8 @@ elif [ "$1" == "1l2y_micro" ]; then ./matplotlib_plot.py $file_stat echo "`pwd`/${file_stat}_ene.png" - if [ `echo "a=${array[0]}-${refe};if(0>a)a*=-1;a>6.0"|bc -l` != "0" ]; then - echo 'difference ' `echo "a=${array[0]}-${refe};if(0>a)a*=-1;a"|bc -l` "from reference ave etot ${refe} greater than 6.0" + if [ `echo "a=${array[0]}-${refe};if(0>a)a*=-1;a>10.0"|bc -l` != "0" ]; then + echo 'difference ' `echo "a=${array[0]}-${refe};if(0>a)a*=-1;a"|bc -l` "from reference ave etot ${refe} greater than 10.0" exit 1 elif [ `echo "a=${array[1]};a>0.40"|bc -l` != "0" ]; then echo 'standard deviation greater than 0.40' @@ -154,8 +154,8 @@ elif [ "$1" == "1DKZcut-lang" ]; then elif [ "$1" == "1DKZcut-min" ]; then extremediff="10.0" # extreme energy difference, comething went terribly wrong - expectenergy="-108.0871" # - expected total energy - cutoffdiff="8.0" # energy cutoff variation - more then this rises warning + expectenergy="-154.36" # - expected total energy + cutoffdiff="10.0" # energy cutoff variation - more then this rises warning sumsl_return=`grep SUMSL $file|awk '{print $4}'` echo 'SUMSL return code' $sumsl_return @@ -167,7 +167,7 @@ elif [ "$1" == "1DKZcut-min" ]; then elif [ "$1" == "1DKZcut-ene" ]; then extremediff="10000.0" # extreme energy difference, comething went terribly wrong - expectenergy="-798.3808" # - expected total energy + expectenergy="-798.6372" # - expected total energy cutoffdiff="0.01" # energy cutoff variation - more then this rises warning elif [ "$1" == "1DKZcut-micro" ]; then @@ -188,10 +188,10 @@ elif [ "$1" == "1DKZcut-micro" ]; then elif [ "$1" == "1ei0_min" ]; then extremediff="20.0" # extreme energy difference, comething went terribly wrong - expectenergy="-47.0619" # - expected total energy + expectenergy="-254.0128" # - expected total energy cutoffdiff="10.0" # energy cutoff variation - more then this rises warning - refe="253.914" + refe="254.013" 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 @@ -227,7 +227,7 @@ elif [ "$1" == "Ts866_checkgrad_full" ] ; then ene=`grep ETOT $file|head -1| awk '{print $2*1.0}'` hene=`grep H_CONS $file|head -1| awk '{print $2*1.0}'` - ene_ref=3809.565 + ene_ref=3812.23 hene_ref=1872.981 echo "ETOT= " ${ene} " reference= " ${ene_ref} @@ -243,9 +243,9 @@ elif [ "$1" == "Ts866_checkgrad_full" ] ; then fi - if [ `echo "a=${diff};a>0.0020"|bc -l` != "0" ]; then + if [ `echo "a=${diff};a>0.0070"|bc -l` != "0" ]; then echo 'ERROR largest abs(1-numerical/analytical)' ${diff} - echo ' greater than 0.0020' + echo ' greater than 0.0070' exit_error=1 fi @@ -306,19 +306,21 @@ if [[ $grepene == "NaN" ]]; then fi # Check if energy value is extremely different from expected -blaene=`floating $grepene` -myene=`echo $blaene |bc` -diff=`echo $myene"+("$expectenergy")"|bc` -absdiff=`echo $diff| sed 's/-//'` - -true1=`echo "$absdiff >= $extremediff"|bc` +#blaene=`floating $grepene` +#myene=`echo $blaene |bc` +#diff=`echo $myene"+("$expectenergy")"|bc` +#absdiff=`echo $diff| sed 's/-//'` +myene=$grepene +absdiff=`awk "function abs(v) {return v < 0 ? -v : v}BEGIN{print abs($grepene+$expectenergy)}"` + +true1=`awk "BEGIN{print $absdiff >= $extremediff}"` if [ $true1 -eq 1 ]; then echo "CRITICAL: energy is loo large $absdiff, ene= $myene" exit 2 fi # Check if Energy value is as expected -true2=`echo "$absdiff<=$cutoffdiff"|bc` +true2=`awk "BEGIN{print $absdiff <= $cutoffdiff}"` if [ $true2 -eq 1 ]; then echo "OK: absdiff= $absdiff, ene= $myene" exit 0