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 (file)
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 (executable)
--- 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 (executable)
--- 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