From 294e17e0754856766b19c5296e6f20d2bfab579f Mon Sep 17 00:00:00 2001 From: Cezary Czaplewski Date: Fri, 20 Mar 2020 17:05:05 +0100 Subject: [PATCH] ctest dock wham ref value --- ctest/dock/wham_check.sh | 8 ++++---- ctest/dock_newcorr/wham_check.sh | 6 +++--- 2 files changed, 7 insertions(+), 7 deletions(-) diff --git a/ctest/dock/wham_check.sh b/ctest/dock/wham_check.sh index bdd5445..3b29592 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-268;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=$max-290;if(0>a)a*=-1;a>50.0"|bc -l` != "0" ]; then + echo 'ERROR wrong T max of Cv(T) by more than 50 K' error=1 fi - if [ `echo "a=$rms-2.2;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-8.5;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 diff --git a/ctest/dock_newcorr/wham_check.sh b/ctest/dock_newcorr/wham_check.sh index 9549787..967e5fd 100755 --- a/ctest/dock_newcorr/wham_check.sh +++ b/ctest/dock_newcorr/wham_check.sh @@ -25,12 +25,12 @@ echo 'average rms for T<280 ' $rms error=1 fi - if [ `echo "a=$max-206;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' + if [ `echo "a=$max-270;if(0>a)a*=-1;a>50.0"|bc -l` != "0" ]; then + echo 'ERROR wrong T max of Cv(T) by more than 50 K' error=1 fi - if [ `echo "a=$rms-9.7;if(0>a)a*=-1;a>2.0"|bc -l` != "0" ]; then + if [ `echo "a=$rms-8.0;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