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doc update
[unres.git]
/
ctest
/
prota_unres_energy_check_mult.sh
diff --git
a/ctest/prota_unres_energy_check_mult.sh
b/ctest/prota_unres_energy_check_mult.sh
index
8831cfe
..
be6712e
100755
(executable)
--- a/
ctest/prota_unres_energy_check_mult.sh
+++ b/
ctest/prota_unres_energy_check_mult.sh
@@
-223,8
+223,8
@@
elif [ "$1" == "Ts866_checkgrad_full" ] ; then
ene=`grep ETOT $file|head -1| awk '{print $2*1.0}'`
hene=`grep H_CONS $file|head -1| awk '{print $2*1.0}'`
ene=`grep ETOT $file|head -1| awk '{print $2*1.0}'`
hene=`grep H_CONS $file|head -1| awk '{print $2*1.0}'`
- ene_ref=3129.43
- hene_ref=1878.060
+ ene_ref=3124.347
+ hene_ref=1872.981
echo "ETOT= " ${ene} " reference= " ${ene_ref}
if [ `echo "a=${ene}-(${ene_ref});if(0>a)a*=-1;a>0.01"|bc -l` != "0" ]; then
echo "ETOT= " ${ene} " reference= " ${ene_ref}
if [ `echo "a=${ene}-(${ene_ref});if(0>a)a*=-1;a>0.01"|bc -l` != "0" ]; then