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ctest NEWCORR
[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
old mode 100644
(file)
new mode 100755
(executable)
index
b3c12bd
..
0f77dcd
--- a/
ctest/prota_unres_energy_check_mult.sh
+++ b/
ctest/prota_unres_energy_check_mult.sh
@@
-1,6
+1,6
@@
#!/bin/bash
#
#!/bin/bash
#
-# Writen by Dawid Jagieła and Adam Sieradzan
+# Writen by Dawid Jagie?a and Adam Sieradzan
# and Cezary Czaplewski
#
#
# and Cezary Czaplewski
#
#
@@
-154,7
+154,7
@@
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="338.4051" # - expected total energy
+ expectenergy="323.6931" # - 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}'`
@@
-167,7
+167,7
@@
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="-443.2887" # - expected total energy
+ expectenergy="-443.2674" # - 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
@@
-227,7
+227,7
@@
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=3124.347
+ ene_ref=3124.502
hene_ref=1872.981
echo "ETOT= " ${ene} " reference= " ${ene_ref}
hene_ref=1872.981
echo "ETOT= " ${ene} " reference= " ${ene_ref}