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|
#!/bin/bash
if [[ $1 = "" ]]; then
echo "Please use \"make test\" to run the tests."
exit
fi
logfile=TESTRESULTS.log
nettime=0
vsmall=0.000000001000
input=( apbs-mol apbs-smol )
# Initialize the results file
date=`date`
echo "Date : ${date}" >> $logfile
echo "Directory: FKBP" >> $logfile
echo "Results :" >> $logfile
# Do 1d7h-dmso first
cd 1d7h-dmso
results=( 1.500890142385E+01 1.624584726796E+01 )
# For each file in the directory, run APBS and get the value
for i in 0 1
do
echo "----------------------------------------"
echo "Testing input file 1d7h-dmso/${input[i]}.in"
echo ""
starttime=`date +%s`
$1 ${input[i]}.in > ${input[i]}.out
answer=( `grep "Global net ELEC" ${input[i]}.out | awk '{print $6}'` )
echo "Global net energy: ${answer[3]}"
sync
../../scripts/checkresults.sh ${answer[3]} ${results[i]} 1d7h-dmso/${input[i]}.in $logfile
endtime=`date +%s`
let elapsed=$endtime-$starttime
let nettime=$nettime+$elapsed
echo "Total elapsed time: $elapsed seconds"
echo "----------------------------------------"
done
cat $logfile >> ../$logfile
# Now do 1d7i-dss
cd ../1d7i-dss
results=( 1.442544510653E+01 1.545171104995E+01 )
for i in 0 1
do
echo "----------------------------------------"
echo "Testing input file 1d7i-dss/${input[i]}.in"
echo ""
starttime=`date +%s`
$1 ${input[i]}.in > ${input[i]}.out
answer=( `grep "Global net ELEC" ${input[i]}.out | awk '{print $6}'` )
echo "Global net energy: ${answer[3]}"
sync
../../scripts/checkresults.sh ${answer[3]} ${results[i]} 1d7i-dss/${input[i]}.in $logfile
endtime=`date +%s`
let elapsed=$endtime-$starttime
let nettime=$nettime+$elapsed
echo "Total elapsed time: $elapsed seconds"
echo "----------------------------------------"
done
cat $logfile >> ../$logfile
cd ..
echo "Test results have been logged to ${logfile}."
echo "Total time for this directory: ${nettime} seconds."
echo "Time : ${nettime} seconds" >> $logfile
echo "" >> $logfile
|
