From 3cb6df0b08787ad73703a15f92134f5ead5326a4 Mon Sep 17 00:00:00 2001
From: Cezary Czaplewski <czarek@chem.univ.gda.pl>
Date: Sat, 21 Mar 2020 02:42:48 +0100
Subject: [PATCH] ctest NEWCORR ref values

---
 ctest/1DKZcut-checkgrad.inp                    |    3 ++-
 ctest/newcorr/prota_unres_energy_check_mult.sh |   20 ++++++++++----------
 2 files changed, 12 insertions(+), 11 deletions(-)

diff --git a/ctest/1DKZcut-checkgrad.inp b/ctest/1DKZcut-checkgrad.inp
index 80e7a46..0d1c9b8 100644
--- a/ctest/1DKZcut-checkgrad.inp
+++ b/ctest/1DKZcut-checkgrad.inp
@@ -1,5 +1,6 @@
 multichain energy test
-SEED=-3059743 PDBSTART REFSTR PDBREF PDBOUT DISTCHAINMAX=100 checkgrad cart
+SEED=-3059743 PDBSTART REFSTR PDBREF PDBOUT DISTCHAINMAX=100 checkgrad cart    &
+delta=1.0e-4
 WLONG=1.00000 WSCP=1.23315 WELEC=0.84476 WBOND=1.00000 WANG=0.62954            &
 WSCLOC=0.10554 WTOR=1.34316 WTORD=1.26571 WCORRH=0.19212 WCORR5=0.00000        &
 WCORR6=0.00000 WEL_LOC=0.37357 WTURN3=1.40323 WTURN4=0.64673 WTURN6=0.00000    &
diff --git a/ctest/newcorr/prota_unres_energy_check_mult.sh b/ctest/newcorr/prota_unres_energy_check_mult.sh
index 0f77dcd..b9b7ded 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="146.0091"	# - expected total energy
+ expectenergy="-139.921"	# - 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="158.7321"		# - expected total energy
+ expectenergy="-70.003"		# - expected total energy
  cutoffdiff="0.1"			# energy cutoff variation - more then this rises warning  
  
  sumsl_return=`grep SUMSL $file|awk '{print $4}'`
@@ -32,7 +32,7 @@ elif [ "$1" == "prota_MIN_CART" ]; then
  fi
 elif [ "$1" == "1l2y_MIN_INT" ]; then
  extremediff="10.0"			# extreme energy difference, comething went terribly wrong
- expectenergy="-47.58411"			# expected total energy
+ expectenergy="-132.6354"			# expected total energy
  cutoffdiff="0.1"			# energy cutoff variation - more then this rises warning  
  
  sumsl_return=`grep SUMSL $file|awk '{print $4}'`
@@ -43,7 +43,7 @@ elif [ "$1" == "1l2y_MIN_INT" ]; then
  fi
 elif [ "$1" == "1l2y_MIN_REGULAR_INT" ]; then
  extremediff="10.0"			# extreme energy difference, comething went terribly wrong
- expectenergy="9.4385"			# expected total energy
+ expectenergy="-81.2665"			# expected total energy
 #
 # something wrong with REGULAR and sometimes gives code 8 and different energy
 # for now 8 is only warning and cutoffdiff is large
@@ -57,7 +57,7 @@ elif [ "$1" == "1l2y_MIN_REGULAR_INT" ]; then
  fi
 
 elif [ "$1" == "1l2y_micro" ]; then
- refe="79.9"
+ refe="188.051"
  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]}
@@ -154,7 +154,7 @@ elif [ "$1" == "1DKZcut-lang" ]; then
 
 elif [ "$1" == "1DKZcut-min" ]; then
  extremediff="10.0"			# extreme energy difference, comething went terribly wrong
- expectenergy="323.6931"		# - expected total energy
+ expectenergy="-108.0871"		# - expected total energy
  cutoffdiff="8.0"			# 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="-443.2674"	# - expected total energy
+ expectenergy="-798.3808"	# - expected total energy
  cutoffdiff="0.01"			# energy cutoff variation - more then this rises warning  
 
 elif [ "$1" == "1DKZcut-micro" ]; then
@@ -188,10 +188,10 @@ elif [ "$1" == "1DKZcut-micro" ]; then
 
 elif [ "$1" == "1ei0_min" ]; then
  extremediff="20.0"			# extreme energy difference, comething went terribly wrong
- expectenergy="148.5862"		# - expected total energy
+ expectenergy="-47.0619"		# - expected total energy
  cutoffdiff="10.0"			# energy cutoff variation - more then this rises warning  
  
- refe="127.044"
+ refe="253.914"
  startene=`grep ETOT $file|head -1| awk '{print $2*1.0}'`
  echo "initial energy=${startene} reference=${refe}"
  if [ `echo "a=${startene}-(${refe});if(0>a)a*=-1;a>0.01"|bc -l` != "0" ]; then
@@ -227,7 +227,7 @@ 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=3124.502
+ ene_ref=3809.565
  hene_ref=1872.981
  
  echo "ETOT= " ${ene} " reference= " ${ene_ref}
-- 
1.7.9.5