X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=ctest%2Fnewcorr%2Fprota_unres_energy_check_mult.sh;h=b1da84b0154a8ffadbd8a65dca1c1cf1f46f3763;hb=7baaf36efbc265e029ec93a4bb1adfadfd55d7bf;hp=20f68ab246abcc09891bea0752406f866c18d1b7;hpb=3fd973e0bafe08664694a5887f9a98b2333940ad;p=unres.git

diff --git a/ctest/newcorr/prota_unres_energy_check_mult.sh b/ctest/newcorr/prota_unres_energy_check_mult.sh
index 20f68ab..b1da84b 100755
--- a/ctest/newcorr/prota_unres_energy_check_mult.sh
+++ b/ctest/newcorr/prota_unres_energy_check_mult.sh
@@ -17,11 +17,11 @@ fi
 
 if [ "$1" == "prota_ENE_m" ]; then
  extremediff="10000.0"			# extreme energy difference, comething went terribly wrong
- expectenergy="-140.424"	# - expected total energy
+ expectenergy="-139.9208"	# - 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="-72.4538"		# - expected total energy
+ expectenergy="-72.16054"		# - expected total energy
  cutoffdiff="0.1"			# energy cutoff variation - more then this rises warning  
  
  sumsl_return=`grep SUMSL $file|awk '{print $4}'`
@@ -57,7 +57,7 @@ elif [ "$1" == "1l2y_MIN_REGULAR_INT" ]; then
  fi
 
 elif [ "$1" == "1l2y_micro" ]; then
- refe="188.051"
+ 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="-805.1292"	# - 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"
@@ -243,7 +243,7 @@ elif [ "$1" ==  "Ts866_checkgrad_full" ] ; then
  fi
  
  
- if [ `echo "a=${diff};a>0.0020"|bc -l` != "0" ]; then
+ if [ `echo "a=${diff};a>0.0070"|bc -l` != "0" ]; then
     echo 'ERROR largest abs(1-numerical/analytical)' ${diff}
     echo ' greater than 0.0070'
     exit_error=1
@@ -313,14 +313,14 @@ fi
 myene=$grepene
 absdiff=`awk "function abs(v) {return v < 0 ? -v : v}BEGIN{print abs($grepene+$expectenergy)}"`
 
-true1=`echo "$absdiff >= $extremediff"|bc`
+true1=`awk "BEGIN{print $absdiff >= $extremediff}"`
 if [ $true1 -eq 1 ]; then
     echo "CRITICAL: energy is loo large $absdiff, ene= $myene"
     exit 2
 fi
 
 # Check if Energy value is as expected
-true2=`echo "$absdiff<=$cutoffdiff"|bc`
+true2=`awk "BEGIN{print $absdiff <= $cutoffdiff}"`
 if [ $true2 -eq 1 ]; then
     echo "OK: absdiff= $absdiff, ene= $myene"
     exit 0