From 6cc814d51862dba1083ef80f0838621e1a0e2b03 Mon Sep 17 00:00:00 2001 From: Cezary Czaplewski Date: Sat, 4 Mar 2017 07:04:18 +0100 Subject: [PATCH] ctest --- ctest/prota_unres_energy_check_mult.sh | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/ctest/prota_unres_energy_check_mult.sh b/ctest/prota_unres_energy_check_mult.sh index 4316c07..d643e5c 100755 --- a/ctest/prota_unres_energy_check_mult.sh +++ b/ctest/prota_unres_energy_check_mult.sh @@ -15,7 +15,7 @@ else file_stat=$1_GB.stat fi -if [ "$1" == "prota_ENE" ]; then +if [ "$1" == "prota_ENE_m" ]; then extremediff="10000.0" # extreme energy difference, comething went terribly wrong expectenergy="145.1742" # - expected total energy cutoffdiff="0.01" # energy cutoff variation - more then this rises warning @@ -57,7 +57,7 @@ elif [ "$1" == "1l2y_MIN_REGULAR_INT" ]; then fi elif [ "$1" == "1l2y_micro" ]; then - refe="74.2623" + refe="37.527" 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]} -- 1.7.9.5