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ctest dock wham ref values
author
Cezary Czaplewski
<czarek@chem.univ.gda.pl>
Fri, 20 Mar 2020 07:59:13 +0000
(08:59 +0100)
committer
Cezary Czaplewski
<czarek@chem.univ.gda.pl>
Fri, 20 Mar 2020 07:59:13 +0000
(08:59 +0100)
ctest/dock/wham_check.sh
patch
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diff --git
a/ctest/dock/wham_check.sh
b/ctest/dock/wham_check.sh
index
1cb888c
..
baa23ac
100755
(executable)
--- a/
ctest/dock/wham_check.sh
+++ b/
ctest/dock/wham_check.sh
@@
-25,13
+25,13
@@
echo 'average rms for T<280 ' $rms
error=1
fi
error=1
fi
- if [ `echo "a=$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=$max-313;if(0>a)a*=-1;a>100.0"|bc -l` != "0" ]; then
+ echo 'ERROR wrong T max of Cv(T) by more than 100 K'
error=1
fi
error=1
fi
- if [ `echo "a=$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
error=1
fi