ctest local csa added with 4P force field

[unres.git] / ctest / csa_energy_check.sh

diff --git a/ctest/csa_energy_check.sh b/ctest/csa_energy_check.sh
index 56507fb..bc97441 100755 (executable)
--- a/ctest/csa_energy_check.sh
+++ b/ctest/csa_energy_check.sh
@@ -2,6 +2,11 @@
 
 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
+else
+ exit 1
+fi
 
 # Check if file exist
 if [ ! -f $file ]; then
@@ -11,10 +16,18 @@ fi
 
 emin=`grep jlee $file |awk '{print $10}'`
 echo 'Emin= ' $emin
-echo 'difference ' `echo "a=$emin+215.41208;if(0>a)a*=-1;a"|bc -l` ' from reference emin -215.41208'
-if [ `echo "a=$emin+215.41208;if(0>a)a*=-1;a>5.0"|bc -l` != "0" ]; then
+
+if [ "$1" == "1l2y_csa_4P" ]; then
+ echo 'difference ' `echo "a=$emin+215.41208;if(0>a)a*=-1;a"|bc -l` ' from reference emin -215.41208'
+ if [ `echo "a=$emin+215.41208;if(0>a)a*=-1;a>5.0"|bc -l` != "0" ]; then
   echo 'ERROR difference from reference emin -215.41208 greater than 5.0'
   exit 1
-fi
-
+ fi
+elif [ "$1" == "1l2y_csa_local_4P" ]; then
+ echo 'difference ' `echo "a=$emin+200.13486;if(0>a)a*=-1;a"|bc -l` ' from reference emin -200.13486'
+ grep rms 1l2y_csa_local_4P*.pdb
+ if [ `echo "a=$emin+200.13486;if(0>a)a*=-1;a>5.0"|bc -l` != "0" ]; then
+  echo 'ERROR difference from reference emin 200.13486 greater than 5.0'
+  exit 1
+ fi
 fi