ctest ref files and values

[unres.git] / ctest / newcorr / prota_unres_energy_check_mult.sh

diff --git a/ctest/newcorr/prota_unres_energy_check_mult.sh b/ctest/newcorr/prota_unres_energy_check_mult.sh
index 83b3c32..b1da84b 100755 (executable)
--- a/ctest/newcorr/prota_unres_energy_check_mult.sh
+++ b/ctest/newcorr/prota_unres_energy_check_mult.sh
@@ -57,7 +57,7 @@ elif [ "$1" == "1l2y_MIN_REGULAR_INT" ]; then
  fi
 
 elif [ "$1" == "1l2y_micro" ]; then
- refe="181.172"
+ refe="190.0"
  stat=`awk '{if ( $1 != "#" ) {n++;a=a+$5;a2=a2+$5^2}}END{print a/n,sqrt((a2-a^2/n)/n)}' $file_stat`
  array=(${stat// / })
  echo 'average total energy ' ${array[0]}
@@ -66,8 +66,8 @@ elif [ "$1" == "1l2y_micro" ]; then
  ./matplotlib_plot.py $file_stat 
  echo  "<DartMeasurementFile name=\"Energy $1\" type=\"image/png\">`pwd`/${file_stat}_ene.png</DartMeasurementFile>"
 
- if [ `echo "a=${array[0]}-${refe};if(0>a)a*=-1;a>6.0"|bc -l` != "0" ]; then
-  echo 'difference ' `echo "a=${array[0]}-${refe};if(0>a)a*=-1;a"|bc -l` "from reference ave etot ${refe} greater than 6.0"
+ if [ `echo "a=${array[0]}-${refe};if(0>a)a*=-1;a>10.0"|bc -l` != "0" ]; then
+  echo 'difference ' `echo "a=${array[0]}-${refe};if(0>a)a*=-1;a"|bc -l` "from reference ave etot ${refe} greater than 10.0"
   exit 1
  elif [ `echo "a=${array[1]};a>0.40"|bc -l` != "0" ]; then
   echo 'standard deviation greater than 0.40'
@@ -167,7 +167,7 @@ elif [ "$1" == "1DKZcut-min" ]; then
 
 elif [ "$1" == "1DKZcut-ene" ]; then
  extremediff="10000.0"                 # extreme energy difference, comething went terribly wrong
- expectenergy="-2024.867"      # - expected total energy
+ expectenergy="-798.6372"      # - expected total energy
  cutoffdiff="0.01"                     # energy cutoff variation - more then this rises warning  
 
 elif [ "$1" == "1DKZcut-micro" ]; then
@@ -188,7 +188,7 @@ elif [ "$1" == "1DKZcut-micro" ]; then
 
 elif [ "$1" == "1ei0_min" ]; then
  extremediff="20.0"                    # extreme energy difference, comething went terribly wrong
- expectenergy="-47.0619"               # - expected total energy
+ expectenergy="-254.0128"              # - expected total energy
  cutoffdiff="10.0"                     # energy cutoff variation - more then this rises warning  
  
  refe="254.013"