From 66d047d9b96a80dccb0b9fbc8245ef23a0a7c56e Mon Sep 17 00:00:00 2001 From: Cezary Czaplewski Date: Fri, 20 Mar 2020 08:59:13 +0100 Subject: [PATCH] ctest dock wham ref values --- ctest/dock/wham_check.sh | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/ctest/dock/wham_check.sh b/ctest/dock/wham_check.sh index 1cb888c..baa23ac 100755 --- a/ctest/dock/wham_check.sh +++ b/ctest/dock/wham_check.sh @@ -25,13 +25,13 @@ echo 'average rms for T<280 ' $rms error=1 fi - if [ `echo "a=$max-293;if(0>a)a*=-1;a>10.0"|bc -l` != "0" ]; then - echo 'ERROR wrong T max of Cv(T) by more than 10 K' + if [ `echo "a=$max-313;if(0>a)a*=-1;a>100.0"|bc -l` != "0" ]; then + echo 'ERROR wrong T max of Cv(T) by more than 100 K' error=1 fi - if [ `echo "a=$rms-9.3;if(0>a)a*=-1;a>0.2"|bc -l` != "0" ]; then - echo 'ERROR wrong average rms for T<280 by more than 0.2' + if [ `echo "a=$rms-8.6;if(0>a)a*=-1;a>2.0"|bc -l` != "0" ]; then + echo 'ERROR wrong average rms for T<280 by more than 2.0' error=1 fi -- 1.7.9.5