From: Cezary Czaplewski <czarek@chem.univ.gda.pl>
Date: Sat, 11 Apr 2020 15:17:25 +0000 (+0200)
Subject: ctest ref files and values
X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=commitdiff_plain;h=5673961eec8f29bcff4be10a73b31f835ac927db

ctest ref files and values
---

diff --git a/ctest/dfa_newcorr/dfa_wham.cx b/ctest/dfa_newcorr/dfa_wham.cx
index 3586a6f..163bea2 100644
Binary files a/ctest/dfa_newcorr/dfa_wham.cx and b/ctest/dfa_newcorr/dfa_wham.cx differ
diff --git a/ctest/dfa_newcorr/dfa_wham.inp b/ctest/dfa_newcorr/dfa_wham.inp
index f01ff92..cf95ea8 100644
--- a/ctest/dfa_newcorr/dfa_wham.inp
+++ b/ctest/dfa_newcorr/dfa_wham.inp
@@ -1,4 +1,4 @@
-SEED=-3059743          isampl=1  nparmset=1 nq=1                 einicheck=1   &
+SEED=-3059743          isampl=1  nparmset=1 nq=1 classify        einicheck=1   &
 rescale=2 ensembles=0 cxfile delta=0.02 nslice=1 CONSTR_HOMOL=8 tormode=2
 WDFAD=1.5 WDFAT=0.75 WDFAN=1.4 WDFAB=1.0                                       &
 nres=77 one_letter
@@ -40,3 +40,5 @@ NR=1  TEMP= 390.0 FI=  0.00000   0.00000   0.00000   0.00000   0.00000
 KH= 0.0   Q0= 0.0
 nfile_cx=1 rec_start=2 rec_end=200 totraj=8
 remd_dfa_MD000
+pdbref
+model01.pdb
diff --git a/ctest/dfa_newcorr/remd_dfa_MD000.cx b/ctest/dfa_newcorr/remd_dfa_MD000.cx
index a9aedc7..3a240bf 100644
Binary files a/ctest/dfa_newcorr/remd_dfa_MD000.cx and b/ctest/dfa_newcorr/remd_dfa_MD000.cx differ
diff --git a/ctest/dfa_newcorr/wham_check.sh b/ctest/dfa_newcorr/wham_check.sh
index 203ca2a..d438492 100755
--- a/ctest/dfa_newcorr/wham_check.sh
+++ b/ctest/dfa_newcorr/wham_check.sh
@@ -25,15 +25,15 @@ echo 'average rms for T<260 ' $rms
   error=1
  fi
 
- if [ `echo "a=$max-242;if(0>a)a*=-1;a>10.0"|bc -l` != "0" ]; then
+ if [ `echo "a=$max-311;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
 
-# if [ `echo "a=$rms-3.0;if(0>a)a*=-1;a>0.2"|bc -l` != "0" ]; then
-#  echo 'ERROR wrong average rms for T<260 by more than 0.2'
-#  error=1
-# fi
+ if [ `echo "a=$rms-1.7;if(0>a)a*=-1;a>0.5"|bc -l` != "0" ]; then
+  echo 'ERROR wrong average rms for T<260 by more than 0.5'
+  error=1
+ fi
 
  if [ "$error" != "0" ];then
    exit 1
diff --git a/ctest/newcorr/prota_unres_energy_check_mult.sh b/ctest/newcorr/prota_unres_energy_check_mult.sh
index 83b3c32..b1da84b 100755
--- a/ctest/newcorr/prota_unres_energy_check_mult.sh
+++ b/ctest/newcorr/prota_unres_energy_check_mult.sh
@@ -57,7 +57,7 @@ elif [ "$1" == "1l2y_MIN_REGULAR_INT" ]; then
  fi
 
 elif [ "$1" == "1l2y_micro" ]; then
- refe="181.172"
+ refe="190.0"
  stat=`awk '{if ( $1 != "#" ) {n++;a=a+$5;a2=a2+$5^2}}END{print a/n,sqrt((a2-a^2/n)/n)}' $file_stat`
  array=(${stat// / })
  echo 'average total energy ' ${array[0]}
@@ -66,8 +66,8 @@ elif [ "$1" == "1l2y_micro" ]; then
  ./matplotlib_plot.py $file_stat 
  echo  "<DartMeasurementFile name=\"Energy $1\" type=\"image/png\">`pwd`/${file_stat}_ene.png</DartMeasurementFile>"
 
- if [ `echo "a=${array[0]}-${refe};if(0>a)a*=-1;a>6.0"|bc -l` != "0" ]; then
-  echo 'difference ' `echo "a=${array[0]}-${refe};if(0>a)a*=-1;a"|bc -l` "from reference ave etot ${refe} greater than 6.0"
+ if [ `echo "a=${array[0]}-${refe};if(0>a)a*=-1;a>10.0"|bc -l` != "0" ]; then
+  echo 'difference ' `echo "a=${array[0]}-${refe};if(0>a)a*=-1;a"|bc -l` "from reference ave etot ${refe} greater than 10.0"
   exit 1
  elif [ `echo "a=${array[1]};a>0.40"|bc -l` != "0" ]; then
   echo 'standard deviation greater than 0.40'
@@ -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="-2024.867"	# - expected total energy
+ expectenergy="-798.6372"	# - expected total energy
  cutoffdiff="0.01"			# energy cutoff variation - more then this rises warning  
 
 elif [ "$1" == "1DKZcut-micro" ]; then
@@ -188,7 +188,7 @@ elif [ "$1" == "1DKZcut-micro" ]; then
 
 elif [ "$1" == "1ei0_min" ]; then
  extremediff="20.0"			# extreme energy difference, comething went terribly wrong
- expectenergy="-47.0619"		# - expected total energy
+ expectenergy="-254.0128"		# - expected total energy
  cutoffdiff="10.0"			# energy cutoff variation - more then this rises warning  
  
  refe="254.013"