ctest for minimization and microcanonical MD

[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 e8107d7..3cd5b16 100755 (executable)
--- a/ctest/prota_unres_energy_check.sh
+++ b/ctest/prota_unres_energy_check.sh
@@ -6,10 +6,48 @@
 #----------------------------------------
 # variables
 
-extremediff="10000.0"                  # extreme energy difference, comething went terribly wrong
-expectenergy="-56066670.000000"                # expected total energy
-cutoffdiff="0.1"                       # energy cutoff variation - more then this rises warning 
-file=$1                                        # Output file to search energy value from
+if [[ "$2" =~ "MPI" ]]; then
+ file=$1.out_GB000
+ file_stat=$1_GB000.stat
+else
+ file=$1.out_GB                                        # Output file to search energy value from
+ file_stat=$1_GB.stat
+fi
+
+if [ "$1" == "prota_ENE" ]; then
+ extremediff="10000.0"                 # extreme energy difference, comething went terribly wrong
+ expectenergy="-56066670.000000"       # expected total energy
+ cutoffdiff="0.1"                      # 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="123.8713"               # 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_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// / })
+ echo 'average total energy ' ${array[0]}
+ echo 'standard deviation ' ${array[1]}
+ if [ `echo "a=${array[0]}-103.162;if(0>a)a*=-1;a>5.0"|bc -l` != "0" ]; then
+  echo 'difference ' `echo "a=${array[0]}-103.162;if(0>a)a*=-1;a"|bc -l` 'from reference ave etot 103.162 greater than 5.0'
+  exit 1
+ elif [ `echo "a=${array[1]};a>0.01"|bc -l` != "0" ]; then
+  echo 'standard deviation greater than 0.01'
+  exit 1
+ else
+  exit 0
+ fi
+else
+ exit 1
+fi
+
+
 
 function floating(){
     echo $1 | sed -e 's/[eE]+/*10^/'
@@ -26,7 +64,7 @@ if [ ! -f $file ]; then
 fi
 
 # Check if energy value is not a number
-grepene=`grep ETOT $file| awk '{print $2}'`
+grepene=`grep ETOT $file|tail -1| awk '{print $2}'`
 if [[ $grepene == "NaN" ]]; then
     echo "CRITICAL: energy is NaN"
     exit 2