X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=ctest%2Fwham_check.sh;h=40a7bfed7b4a4eeeac96b3f720e1c199d4bd3bc1;hb=c62681428a265ac97e154b843c5afa4a3d97e9e6;hp=79d9614de990da7d7947ce632f4a1321923129bf;hpb=9871d519471d253de8e09bc983cb395dc7a95173;p=unres.git

diff --git a/ctest/wham_check.sh b/ctest/wham_check.sh
old mode 100644
new mode 100755
index 79d9614..40a7bfe
--- a/ctest/wham_check.sh
+++ b/ctest/wham_check.sh
@@ -13,7 +13,7 @@ if [ ! -f $file ]; then
 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