From 16c304c466a5963c84b5b547f8be309fb9ff270b Mon Sep 17 00:00:00 2001 From: Cezary Czaplewski Date: Thu, 19 Mar 2020 18:55:07 +0100 Subject: [PATCH] ctest ref ene --- ctest/prota_unres_energy_check_mult.sh | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/ctest/prota_unres_energy_check_mult.sh b/ctest/prota_unres_energy_check_mult.sh index b3c12bd..20f16a8 100644 --- a/ctest/prota_unres_energy_check_mult.sh +++ b/ctest/prota_unres_energy_check_mult.sh @@ -1,6 +1,6 @@ #!/bin/bash # -# Writen by Dawid Jagieła and Adam Sieradzan +# Writen by Dawid Jagie?a and Adam Sieradzan # and Cezary Czaplewski # # @@ -154,7 +154,7 @@ elif [ "$1" == "1DKZcut-lang" ]; then elif [ "$1" == "1DKZcut-min" ]; then extremediff="10.0" # extreme energy difference, comething went terribly wrong - expectenergy="338.4051" # - expected total energy + expectenergy="323.6931" # - expected total energy cutoffdiff="8.0" # energy cutoff variation - more then this rises warning sumsl_return=`grep SUMSL $file|awk '{print $4}'` @@ -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="-443.2887" # - expected total energy + expectenergy="-443.2674" # - expected total energy cutoffdiff="0.01" # energy cutoff variation - more then this rises warning elif [ "$1" == "1DKZcut-micro" ]; then -- 1.7.9.5