From 4ff96dc87f6e94f010f824243cc5226bf7eb815f Mon Sep 17 00:00:00 2001 From: Cezary Czaplewski Date: Thu, 19 Mar 2020 09:29:35 +0100 Subject: [PATCH] ctest ref ene min --- 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 97f6949..efe6d4c 100644 --- a/ctest/prota_unres_energy_check_mult.sh +++ b/ctest/prota_unres_energy_check_mult.sh @@ -32,7 +32,7 @@ elif [ "$1" == "prota_MIN_CART" ]; then fi elif [ "$1" == "1l2y_MIN_INT" ]; then extremediff="10.0" # extreme energy difference, comething went terribly wrong - expectenergy="-70.33" # expected total energy + expectenergy="-47.58411" # expected total energy cutoffdiff="0.1" # energy cutoff variation - more then this rises warning sumsl_return=`grep SUMSL $file|awk '{print $4}'` @@ -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="-6.55" # 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 -- 1.7.9.5