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ctest update ene ref
[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
be06f68
..
97f6949
100644
(file)
--- a/
ctest/prota_unres_energy_check_mult.sh
+++ b/
ctest/prota_unres_energy_check_mult.sh
@@
-150,7
+150,7
@@
elif [ "$1" == "1DKZcut-lang" ]; then
elif [ "$1" == "1DKZcut-min" ]; then
extremediff="10.0" # extreme energy difference, comething went terribly wrong
elif [ "$1" == "1DKZcut-min" ]; then
extremediff="10.0" # extreme energy difference, comething went terribly wrong
- expectenergy="323.6931" # - expected total energy
+ expectenergy="338.4051" # - expected total energy
cutoffdiff="8.0" # energy cutoff variation - more then this rises warning
sumsl_return=`grep SUMSL $file|awk '{print $4}'`
cutoffdiff="8.0" # energy cutoff variation - more then this rises warning
sumsl_return=`grep SUMSL $file|awk '{print $4}'`
@@
-163,7
+163,7
@@
elif [ "$1" == "1DKZcut-min" ]; then
elif [ "$1" == "1DKZcut-ene" ]; then
extremediff="10000.0" # extreme energy difference, comething went terribly wrong
elif [ "$1" == "1DKZcut-ene" ]; then
extremediff="10000.0" # extreme energy difference, comething went terribly wrong
- expectenergy="-443.2674" # - expected total energy
+ expectenergy="-443.2887" # - expected total energy
cutoffdiff="0.01" # energy cutoff variation - more then this rises warning
elif [ "$1" == "1DKZcut-micro" ]; then
cutoffdiff="0.01" # energy cutoff variation - more then this rises warning
elif [ "$1" == "1DKZcut-micro" ]; then