X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;ds=sidebyside;f=ctest%2Fnewcorr%2Fprota_unres_energy_check_mult.sh;h=b1da84b0154a8ffadbd8a65dca1c1cf1f46f3763;hb=5673961eec8f29bcff4be10a73b31f835ac927db;hp=e415b57b419d4b84ef9f5e1e8f358056ef8869e2;hpb=2669accd115e795eccd5ed16ca99da0c0a07e3a4;p=unres.git diff --git a/ctest/newcorr/prota_unres_energy_check_mult.sh b/ctest/newcorr/prota_unres_energy_check_mult.sh index e415b57..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="-140.424" # - 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="-72.4538" # - 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}'` @@ -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' @@ -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="-805.1292" # - 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 @@ -188,7 +188,7 @@ 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="254.013" @@ -320,7 +320,7 @@ if [ $true1 -eq 1 ]; then fi # Check if Energy value is as expected -true2=`awk "BEGIN{print $absdiff >= $extremediff}"` +true2=`awk "BEGIN{print $absdiff <= $cutoffdiff}"` if [ $true2 -eq 1 ]; then echo "OK: absdiff= $absdiff, ene= $myene" exit 0