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 3aa859d..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
- 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
- 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}'`
@@ -93,6 +93,24 @@ elif [ "$1" == "1L2Y_B" ]; then
     exit 0
  fi
 
+
+elif [ "$1" == "1L2Y_remd" ]; then
+ rm -rf remd_all.stat
+ tail -q -n +1000 1L2Y_remd*.stat >remd_all.stat
+ ./matplotlib_hist.py
+
+ echo  "<DartMeasurementFile name=\"Histograms $1\" type=\"image/png\">`pwd`/1L2Y_remd_ene_hist.png</DartMeasurementFile>"
+ echo  "<DartMeasurementFile name=\"Energy $1\" type=\"image/png\">`pwd`/1L2Y_remd_Tene.png</DartMeasurementFile>" 
+ grep ACC 1L2Y_remd.out_GB000 |tail -7
+ exchange=`grep ACC 1L2Y_remd.out_GB000 |tail -7|awk '{a=a+$4}END{print a/NR}'`
+ echo "average exchange = ${exchange}"
+ if [ `echo "a=${exchange};a<0.1"|bc -l` != "0" ]; then
+    echo 'ERROR average exchange smaller than 0.1'
+    exit 1
+ else
+    exit 0
+ fi
+               
 else
  exit 1
 fi