X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;ds=inline;f=ctest%2Fnewcorr%2Fprota_unres_energy_check_mult.sh;h=7384c554f99f3c63a57feaad2c037d1b57e382fa;hb=6a1c07df9e70be02e30eaa73df83b30b62c368da;hp=d7b59662542fe28fbbc995bcb019ba8293886755;hpb=891d83a91b13b045c43637ea560ecaf90dc3fab2;p=unres.git

diff --git a/ctest/newcorr/prota_unres_energy_check_mult.sh b/ctest/newcorr/prota_unres_energy_check_mult.sh
index d7b5966..7384c55 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="-139.921"	# - expected total energy
+ expectenergy="-140.424"	# - 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="-70.003"		# - expected total energy
+ expectenergy="-72.4538"		# - expected total energy
  cutoffdiff="0.1"			# energy cutoff variation - more then this rises warning  
  
  sumsl_return=`grep SUMSL $file|awk '{print $4}'`
@@ -191,7 +191,7 @@ elif [ "$1" == "1ei0_min" ]; then
  expectenergy="-47.0619"		# - expected total energy
  cutoffdiff="10.0"			# energy cutoff variation - more then this rises warning  
  
- refe="253.013"
+ refe="254.013"
  startene=`grep ETOT $file|head -1| awk '{print $2*1.0}'`
  echo "initial energy=${startene} reference=${refe}"
  if [ `echo "a=${startene}-(${refe});if(0>a)a*=-1;a>0.01"|bc -l` != "0" ]; 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_ref=3809.565
+ ene_ref=3812.23
  hene_ref=1872.981
  
  echo "ETOT= " ${ene} " reference= " ${ene_ref}
@@ -245,7 +245,7 @@ elif [ "$1" ==  "Ts866_checkgrad_full" ] ; then
  
  if [ `echo "a=${diff};a>0.0020"|bc -l` != "0" ]; then
     echo 'ERROR largest abs(1-numerical/analytical)' ${diff}
-    echo ' greater than 0.0020'
+    echo ' greater than 0.0070'
     exit_error=1
  fi
 
@@ -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 >= $extremediff}"`
 if [ $true2 -eq 1 ]; then
     echo "OK: absdiff= $absdiff, ene= $myene"
     exit 0