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cluster correction
[unres.git]
/
ctest
/
wham_check.sh
diff --git
a/ctest/wham_check.sh
b/ctest/wham_check.sh
old mode 100644
(file)
new mode 100755
(executable)
index
79d9614
..
40a7bfe
--- a/
ctest/wham_check.sh
+++ b/
ctest/wham_check.sh
@@
-13,7
+13,7
@@
if [ ! -f $file ]; then
fi
error=0
fi
error=0
-max=`awk '{print $1,$7*1}' $file | sort -n -k 2 | awk 'END{print $1}'`
+max=`awk '{printf "%s %10.4f \n",$1,$7*1}' $file | sort -n -k 2 | awk 'END{print $1}'`
echo 'T of max Cv(T) ' $max
rms=`awk '{if ($1<260) {a=a+$5;n++}}END{print a/n}' $file`
echo 'average rms for T<260 ' $rms
echo 'T of max Cv(T) ' $max
rms=`awk '{if ($1<260) {a=a+$5;n++}}END{print a/n}' $file`
echo 'average rms for T<260 ' $rms