From: Cezary Czaplewski <czarek@chem.univ.gda.pl>
Date: Tue, 15 May 2018 13:21:36 +0000 (+0200)
Subject: ctest update for dfa homology
X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=commitdiff_plain;h=87403bae5cc77cd5d64bca5163f18a1ab12b7aed

ctest update for dfa homology
---

diff --git a/ctest/dfa/remd_dfa_MD000.cx b/ctest/dfa/remd_dfa_MD000.cx
index 407c784..5a46885 100644
Binary files a/ctest/dfa/remd_dfa_MD000.cx and b/ctest/dfa/remd_dfa_MD000.cx differ
diff --git a/ctest/dfa/wham_check.sh b/ctest/dfa/wham_check.sh
index 0f11a4e..203ca2a 100755
--- a/ctest/dfa/wham_check.sh
+++ b/ctest/dfa/wham_check.sh
@@ -25,7 +25,7 @@ echo 'average rms for T<260 ' $rms
   error=1
  fi
 
- if [ `echo "a=$max-514;if(0>a)a*=-1;a>10.0"|bc -l` != "0" ]; then
+ if [ `echo "a=$max-242;if(0>a)a*=-1;a>10.0"|bc -l` != "0" ]; then
   echo 'ERROR wrong T max of Cv(T) by more than 10 K'
   error=1
  fi
diff --git a/ctest/prota_unres_energy_check.sh b/ctest/prota_unres_energy_check.sh
index 4316c07..febf018 100755
--- a/ctest/prota_unres_energy_check.sh
+++ b/ctest/prota_unres_energy_check.sh
@@ -223,8 +223,8 @@ 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=3132.980
- hene_ref=1878.060
+ ene_ref=3127.901
+ hene_ref=1872.981
  
  echo "ETOT= " ${ene} " reference= " ${ene_ref}
  if [ `echo "a=${ene}-(${ene_ref});if(0>a)a*=-1;a>0.01"|bc -l` != "0" ]; then