From: Cezary Czaplewski <czarek@chem.univ.gda.pl>
Date: Sat, 4 Mar 2017 06:04:18 +0000 (+0100)
Subject: ctest
X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=commitdiff_plain;h=6cc814d51862dba1083ef80f0838621e1a0e2b03;p=unres.git

ctest
---

diff --git a/ctest/prota_unres_energy_check_mult.sh b/ctest/prota_unres_energy_check_mult.sh
index 4316c07..d643e5c 100755
--- a/ctest/prota_unres_energy_check_mult.sh
+++ b/ctest/prota_unres_energy_check_mult.sh
@@ -15,7 +15,7 @@ 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  
@@ -57,7 +57,7 @@ elif [ "$1" == "1l2y_MIN_REGULAR_INT" ]; then
  fi
 
 elif [ "$1" == "1l2y_micro" ]; then
- refe="74.2623"
+ refe="37.527"
  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]}