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ctest ENE changed to minimize unres_pdb structure
[unres.git]
/
ctest
/
prota_unres_energy_check.sh
diff --git
a/ctest/prota_unres_energy_check.sh
b/ctest/prota_unres_energy_check.sh
index
4d19aaa
..
8c8bdaa
100755
(executable)
--- a/
ctest/prota_unres_energy_check.sh
+++ b/
ctest/prota_unres_energy_check.sh
@@
-17,11
+17,11
@@
fi
if [ "$1" == "prota_ENE" ]; then
extremediff="10000.0" # extreme energy difference, comething went terribly wrong
if [ "$1" == "prota_ENE" ]; then
extremediff="10000.0" # extreme energy difference, comething went terribly wrong
- expectenergy="-56066670.000000" # expected total energy
- cutoffdiff="0.1" # energy cutoff variation - more then this rises warning
+ expectenergy="120.6851" # - expected total energy
+ cutoffdiff="0.01" # energy cutoff variation - more then this rises warning
elif [ "$1" == "prota_MIN_CART" ]; then
extremediff="10.0" # extreme energy difference, comething went terribly wrong
elif [ "$1" == "prota_MIN_CART" ]; then
extremediff="10.0" # extreme energy difference, comething went terribly wrong
- expectenergy="123.8713" # expected total energy
+ expectenergy="123.8713" # - expected total energy
cutoffdiff="0.1" # energy cutoff variation - more then this rises warning
sumsl_return=`grep SUMSL $file|awk '{print $4}'`
cutoffdiff="0.1" # energy cutoff variation - more then this rises warning
sumsl_return=`grep SUMSL $file|awk '{print $4}'`