From: Cezary Czaplewski <czarek@chem.univ.gda.pl>
Date: Sun, 5 Apr 2020 06:29:54 +0000 (+0200)
Subject: ctest tol & diff awk
X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=commitdiff_plain;h=ebc6bea71fff22edef1e69f813c050510fdce00f

ctest tol & diff awk
---

diff --git a/ctest/prota_unres_energy_check_mult.sh b/ctest/prota_unres_energy_check_mult.sh
index 0f77dcd..524666f 100755
--- a/ctest/prota_unres_energy_check_mult.sh
+++ b/ctest/prota_unres_energy_check_mult.sh
@@ -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="-443.2674"	# - expected total energy
+ expectenergy="-805.1292"	# - expected total energy
  cutoffdiff="0.01"			# energy cutoff variation - more then this rises warning  
 
 elif [ "$1" == "1DKZcut-micro" ]; then
@@ -243,9 +243,9 @@ elif [ "$1" ==  "Ts866_checkgrad_full" ] ; then
  fi
  
  
- if [ `echo "a=${diff};a>0.0020"|bc -l` != "0" ]; then
+ if [ `echo "a=${diff};a>0.0080"|bc -l` != "0" ]; then
     echo 'ERROR largest abs(1-numerical/analytical)' ${diff}
-    echo ' greater than 0.0020'
+    echo ' greater than 0.0080'
     exit_error=1
  fi
 
@@ -306,10 +306,11 @@ if [[ $grepene == "NaN" ]]; then
 fi
 
 # Check if energy value is extremely different from expected
-blaene=`floating $grepene`
-myene=`echo $blaene |bc`
-diff=`echo $myene"+("$expectenergy")"|bc`
-absdiff=`echo $diff| sed 's/-//'`
+#blaene=`floating $grepene`
+#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}"`
 
 true1=`echo "$absdiff >= $extremediff"|bc`
 if [ $true1 -eq 1 ]; then