X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=ctest%2Fdock%2Fwham_check.sh;fp=ctest%2Fdock%2Fwham_check.sh;h=23f1787bc0c160212dce93ba956f0fd39e73ed36;hb=8514a70efdc2f2da95cacc2231612118a81d81de;hp=baa23ac753153e5d9c7ffe3c616250538b1c2506;hpb=04e787c1d9ff8dde198693024cac7de49d1435b1;p=unres.git diff --git a/ctest/dock/wham_check.sh b/ctest/dock/wham_check.sh index baa23ac..23f1787 100755 --- a/ctest/dock/wham_check.sh +++ b/ctest/dock/wham_check.sh @@ -25,12 +25,12 @@ echo 'average rms for T<280 ' $rms error=1 fi - if [ `echo "a=$max-313;if(0>a)a*=-1;a>100.0"|bc -l` != "0" ]; then + if [ `echo "a=$max-268;if(0>a)a*=-1;a>100.0"|bc -l` != "0" ]; then echo 'ERROR wrong T max of Cv(T) by more than 100 K' error=1 fi - if [ `echo "a=$rms-8.6;if(0>a)a*=-1;a>2.0"|bc -l` != "0" ]; then + if [ `echo "a=$rms-2.6;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