X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=ctest%2Fnewcorr%2Fprota_unres_energy_check_mult.sh;h=7384c554f99f3c63a57feaad2c037d1b57e382fa;hb=6a1c07df9e70be02e30eaa73df83b30b62c368da;hp=3678a03a242c3ccb53df5acb8f2b1d14b8b2d08a;hpb=08829993c7985c61bc5c0e10e7207aaa0aa309cd;p=unres.git

diff --git a/ctest/newcorr/prota_unres_energy_check_mult.sh b/ctest/newcorr/prota_unres_energy_check_mult.sh
index 3678a03..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}'`
@@ -43,12 +43,12 @@ elif [ "$1" == "1l2y_MIN_INT" ]; then
  fi
 elif [ "$1" == "1l2y_MIN_REGULAR_INT" ]; then
  extremediff="10.0"			# extreme energy difference, comething went terribly wrong
- expectenergy="-81.2665"			# expected total energy
+ expectenergy="-29.0"			# expected total energy
 #
-# something wrong with REGULAR and sometimes gives code 8 and different energy
+# something wrong with REGUL18178586AR and sometimes gives code 8 and different energy
 # for now 8 is only warning and cutoffdiff is large
 #
- cutoffdiff="6.0"			# energy cutoff variation - more then this rises warning  
+ cutoffdiff="10.0"			# energy cutoff variation - more then this rises warning  
  
  sumsl_return=`grep "SUMSL return code:" $file|awk '{print $4}'`
  echo 'SUMSL return code' $sumsl_return
@@ -154,8 +154,8 @@ elif [ "$1" == "1DKZcut-lang" ]; then
 
 elif [ "$1" == "1DKZcut-min" ]; then
  extremediff="10.0"			# extreme energy difference, comething went terribly wrong
- expectenergy="-108.0871"		# - expected total energy
- cutoffdiff="8.0"			# energy cutoff variation - more then this rises warning  
+ expectenergy="-154.36"		# - expected total energy
+ cutoffdiff="10.0"			# energy cutoff variation - more then this rises warning  
  
  sumsl_return=`grep SUMSL $file|awk '{print $4}'`
  echo 'SUMSL return code' $sumsl_return
@@ -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="253.914"
+ 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
 
@@ -310,16 +310,17 @@ fi
 #myene=`echo $blaene |bc`
 #diff=`echo $myene"+("$expectenergy")"|bc`
 #absdiff=`echo $diff| sed 's/-//'`
-absdiff=`awk "function abs(v) {return v < 0 ? -v : v}BEGIN{print $grepene+$expectenergy}"`
+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