From: Cezary Czaplewski <czarek@chem.univ.gda.pl>
Date: Sun, 5 Apr 2020 21:32:43 +0000 (+0200)
Subject: ctest ref val for readpdb_mult
X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=commitdiff_plain;h=64371924970fa55f2ec9a5f30a3dc5ab892c1a0e

ctest ref val for readpdb_mult
---

diff --git a/ctest/dock_newcorr/wham_check.sh b/ctest/dock_newcorr/wham_check.sh
index d7fee40..59e39c0 100755
--- a/ctest/dock_newcorr/wham_check.sh
+++ b/ctest/dock_newcorr/wham_check.sh
@@ -25,12 +25,12 @@ echo 'average rms for T<280 ' $rms
   error=1
  fi
 
- if [ `echo "a=$max-216;if(0>a)a*=-1;a>50.0"|bc -l` != "0" ]; then
+ if [ `echo "a=$max-266;if(0>a)a*=-1;a>50.0"|bc -l` != "0" ]; then
   echo 'ERROR wrong T max of Cv(T) by more than 50 K'
   error=1
  fi
 
- if [ `echo "a=$rms-8.0;if(0>a)a*=-1;a>4.0"|bc -l` != "0" ]; then
+ if [ `echo "a=$rms-1.8;if(0>a)a*=-1;a>4.0"|bc -l` != "0" ]; then
   echo 'ERROR wrong average rms for T<280 by more than 4.0'
   error=1
  fi
diff --git a/ctest/newcorr/prota_unres_energy_check_mult.sh b/ctest/newcorr/prota_unres_energy_check_mult.sh
index 470594f..3dd5219 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}'`
@@ -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="-2024.867"	# - expected total energy
  cutoffdiff="0.01"			# energy cutoff variation - more then this rises warning  
 
 elif [ "$1" == "1DKZcut-micro" ]; then