unres src_MD-M now HOMOL energy

[unres.git] / ctest / prota_unres_energy_check_mult.sh

diff --git a/ctest/prota_unres_energy_check_mult.sh b/ctest/prota_unres_energy_check_mult.sh
index 4316c07..be6712e 100755 (executable)
--- a/ctest/prota_unres_energy_check_mult.sh
+++ b/ctest/prota_unres_energy_check_mult.sh
@@ -15,13 +15,13 @@ else
  file_stat=$1_GB.stat
 fi
 
-if [ "$1" == "prota_ENE" ]; then
+if [ "$1" == "prota_ENE_m" ]; then
  extremediff="10000.0"                 # extreme energy difference, comething went terribly wrong
  expectenergy="145.1742"       # - 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="158.3680"               # - expected total energy
+ expectenergy="158.7321"               # - expected total energy
  cutoffdiff="0.1"                      # energy cutoff variation - more then this rises warning  
  
  sumsl_return=`grep SUMSL $file|awk '{print $4}'`
@@ -150,7 +150,7 @@ elif [ "$1" == "1DKZcut-lang" ]; then
 
 elif [ "$1" == "1DKZcut-min" ]; then
  extremediff="10.0"                    # extreme energy difference, comething went terribly wrong
- expectenergy="332.1213"               # - expected total energy
+ expectenergy="323.6931"               # - expected total energy
  cutoffdiff="3.0"                      # energy cutoff variation - more then this rises warning  
  
  sumsl_return=`grep SUMSL $file|awk '{print $4}'`
@@ -163,7 +163,7 @@ elif [ "$1" == "1DKZcut-min" ]; then
 
 elif [ "$1" == "1DKZcut-ene" ]; then
  extremediff="10000.0"                 # extreme energy difference, comething went terribly wrong
- expectenergy="-452.4430"      # - expected total energy
+ expectenergy="-443.2674"      # - expected total energy
  cutoffdiff="0.01"                     # energy cutoff variation - more then this rises warning  
 
 elif [ "$1" == "1DKZcut-micro" ]; then
@@ -207,9 +207,9 @@ elif [ "$1" == "prota_CHECKGRAD" ] || [ "$1" == "1DKZcut-checkgrad" ] || [ "$1"
  diff=`gawk -f checkgrad.awk $file |grep 'Largest abs(1-numerical/analytical)='|awk '{printf "%15.10f",$3}'`
  gawk -f checkgrad.awk $file 
  
- if [ `echo "a=${diff};a>0.0003"|bc -l` != "0" ]; then
+ if [ `echo "a=${diff};a>0.0005"|bc -l` != "0" ]; then
     echo 'ERROR largest abs(1-numerical/analytical)' ${diff}
-    echo ' greater than 0.0003'
+    echo ' greater than 0.0005'
     exit 1
  else
     exit 0
@@ -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=3124.347
+ 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