From 985c2d229b8860e8e86610dcd2a19c19eeb8759e Mon Sep 17 00:00:00 2001 From: Cezary Czaplewski Date: Thu, 19 Mar 2020 14:05:16 +0100 Subject: [PATCH] ctest UNRES_M_REGULAR --- ctest/prota_unres_energy_check_mult.sh | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/ctest/prota_unres_energy_check_mult.sh b/ctest/prota_unres_energy_check_mult.sh index 857305a..25c4be6 100644 --- a/ctest/prota_unres_energy_check_mult.sh +++ b/ctest/prota_unres_energy_check_mult.sh @@ -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="-9.4385" # expected total energy + expectenergy="9.4385" # 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 @@ -57,7 +57,7 @@ elif [ "$1" == "1l2y_MIN_REGULAR_INT" ]; then fi elif [ "$1" == "1l2y_micro" ]; then - refe="74.2623" + refe="79.9" 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]} @@ -69,8 +69,8 @@ elif [ "$1" == "1l2y_micro" ]; then if [ `echo "a=${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>0.30"|bc -l` != "0" ]; then - echo 'standard deviation greater than 0.30' + elif [ `echo "a=${array[1]};a>0.40"|bc -l` != "0" ]; then + echo 'standard deviation greater than 0.40' exit 1 else exit 0 -- 1.7.9.5