ctest csa for E0LL2Y

[unres.git] / ctest / csa_energy_check.sh

diff --git a/ctest/csa_energy_check.sh b/ctest/csa_energy_check.sh
index bc97441..af2ba4a 100755 (executable)
--- a/ctest/csa_energy_check.sh
+++ b/ctest/csa_energy_check.sh
@@ -4,6 +4,10 @@ if [ "$1" == "1l2y_csa_4P" ]; then
  file=1l2y_csa_4P.CSA.history
 elif [ "$1" == "1l2y_csa_local_4P" ]; then
  file=1l2y_csa_local_4P.CSA.history
+elif [ "$1" == "1l2y_csa" ]; then
+ file=1l2y_csa.CSA.history
+elif [ "$1" == "1l2y_csa_local" ]; then
+ file=1l2y_csa_local.CSA.history
 else
  exit 1
 fi
@@ -30,4 +34,18 @@ elif [ "$1" == "1l2y_csa_local_4P" ]; then
   echo 'ERROR difference from reference emin 200.13486 greater than 5.0'
   exit 1
  fi
+elif [ "$1" == "1l2y_csa" ]; then
+ echo 'difference ' `echo "a=$emin-29.92824;if(0>a)a*=-1;a"|bc -l` ' from reference emin 29.92824'
+ if [ `echo "a=$emin-29.92824;if(0>a)a*=-1;a>5.0"|bc -l` != "0" ]; then
+  echo 'ERROR difference from reference emin 29.92824 greater than 5.0'
+  exit 1
+ fi
+elif [ "$1" == "1l2y_csa_local" ]; then
+ echo 'difference ' `echo "a=$emin-31.52677;if(0>a)a*=-1;a"|bc -l` ' from reference emin 31.52677'
+ grep rms 1l2y_csa_local_4P*.pdb
+ if [ `echo "a=$emin-31.52677;if(0>a)a*=-1;a>5.0"|bc -l` != "0" ]; then
+  echo 'ERROR difference from reference emin 31.52677 greater than 5.0'
+  exit 1
+ fi
+
 fi