unres src_MD-M now HOMOL energy

[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 8186ba7..1a8d602 100755 (executable)
--- a/ctest/prota_unres_energy_check.sh
+++ b/ctest/prota_unres_energy_check.sh
@@ -203,13 +203,71 @@ elif [ "$1" == "1ei0_min" ]; then
 #   exit 1
  fi
 
-elif [ "$1" == "prota_CHECKGRAD" ] || [ "$1" == "1DKZcut-checkgrad" ]; then
+elif [ "$1" == "prota_CHECKGRAD" ] || [ "$1" == "1DKZcut-checkgrad" ] || [ "$1" ==  "checkgrad_dfa" ]  ; then
  diff=`gawk -f checkgrad.awk $file |grep 'Largest abs(1-numerical/analytical)='|awk '{printf "%15.10f",$3}'`
  gawk -f checkgrad.awk $file 
  
- if [ `echo "a=${diff};a>0.0002"|bc -l` != "0" ]; then
-    echo 'ERROR largest abs(numerical/analytical)' ${diff}
-    echo ' greater than 0.0002'
+ if [ `echo "a=${diff};a>0.0003"|bc -l` != "0" ]; then
+    echo 'ERROR largest abs(1-numerical/analytical)' ${diff}
+    echo ' greater than 0.0003'
+    exit 1
+ else
+    exit 0
+ fi
+
+elif [ "$1" ==  "Ts866_checkgrad_full" ] ; then
+ diff=`gawk -f checkgrad.awk $file |grep 'Largest abs(1-numerical/analytical)='|awk '{printf "%15.10f",$3}'`
+ gawk -f checkgrad.awk $file 
+
+ exit_error=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=3127.901
+ hene_ref=1872.981
+ 
+ echo "ETOT= " ${ene} " reference= " ${ene_ref}
+ if [ `echo "a=${ene}-(${ene_ref});if(0>a)a*=-1;a>0.01"|bc -l` != "0" ]; then
+  echo 'difference ' `echo "a=${ene}-${ene_ref};if(0>a)a*=-1;a"|bc -l` "from reference etot ${ene_ref} greater than 0.01"
+  exit_error=1
+ fi
+
+ echo "H_CONS= " ${hene} " reference= " ${hene_ref}
+ if [ `echo "a=${hene}-(${hene_ref});if(0>a)a*=-1;a>0.01"|bc -l` != "0" ]; then
+  echo 'difference ' `echo "a=${hene}-${hene_ref};if(0>a)a*=-1;a"|bc -l` "from reference etot ${hene_ref} greater than 0.01"
+  exit_error=1
+ fi
+ 
+ 
+ if [ `echo "a=${diff};a>0.0020"|bc -l` != "0" ]; then
+    echo 'ERROR largest abs(1-numerical/analytical)' ${diff}
+    echo ' greater than 0.0020'
+    exit_error=1
+ fi
+
+ if [ "${exit_error}" == "1" ]; then
+    exit 1
+ else
+    exit 0
+ fi
+
+
+elif [ "$1" == "remd_dfa" ]; then
+ rm -rf remd_all.stat
+ tail -q -n +100 remd_dfa*.stat >remd_all.stat
+ if [ ! -s remd_all.stat ]; then
+  echo 'FATAL error - stat files empty'
+  exit 2
+ fi
+ ./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 remd_dfa.out_GB000 |tail -7
+ exchange=`grep ACC remd_dfa.out_GB000 |tail -7|awk '{a=a+$4}END{print a/NR}'`
+ echo "average exchange = ${exchange}"
+ if [ `echo "a=${exchange};a<0.05"|bc -l` != "0" ]; then
+    echo 'ERROR average exchange smaller than 0.05'
     exit 1
  else
     exit 0