ctest for internal coordinates and regular minimization

[unres.git] / ctest / prota_unres_energy_check.sh

diff --git a/ctest/prota_unres_energy_check.sh b/ctest/prota_unres_energy_check.sh
index 3cd5b16..5901cee 100755 (executable)
--- a/ctest/prota_unres_energy_check.sh
+++ b/ctest/prota_unres_energy_check.sh
@@ -29,6 +29,32 @@ elif [ "$1" == "prota_MIN_CART" ]; then
    echo 'ERROR = SUMSL return code' $sumsl_return 'is not 4'
    exit 1
  fi
+elif [ "$1" == "1l2y_MIN_INT" ]; then
+ extremediff="10.0"                    # extreme energy difference, comething went terribly wrong
+ expectenergy="-49.435"                        # expected total energy
+ cutoffdiff="0.1"                      # energy cutoff variation - more then this rises warning  
+ 
+ sumsl_return=`grep SUMSL $file|awk '{print $4}'`
+ echo 'SUMSL return code' $sumsl_return
+ if [ "$sumsl_return" != "4" ]; then
+   echo 'ERROR = SUMSL return code' $sumsl_return 'is not 4'
+   exit 1
+ fi
+elif [ "$1" == "1l2y_MIN_REGULAR_INT" ]; then
+ extremediff="10.0"                    # extreme energy difference, comething went terribly wrong
+ expectenergy="-1.192"                 # 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
+#
+ cutoffdiff="6.0"                      # energy cutoff variation - more then this rises warning  
+ 
+ sumsl_return=`grep "SUMSL return code:" $file|awk '{print $4}'`
+ echo 'SUMSL return code' $sumsl_return
+ if [ "$sumsl_return" != "4" ]; then
+   echo 'WARNING = SUMSL return code' $sumsl_return 'is not 4'
+ fi
+
 elif [ "$1" == "1l2y_micro" ]; then
  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// / })