source: tests/Fragmentations/Joining/heptan/testsuite-joining-heptan.at@ f94953

### heptan

AT_SETUP([Joining - heptan])
AT_KEYWORDS([fragmentation joining])

MOL=heptan
NoFragments=22
MaxOrder=4
digits=2

# copy initial files
AT_CHECK([/bin/cp -rf ${abs_top_srcdir}/tests/Fragmentations/Joining/${MOL}/pre/* .], 0)
AT_CHECK([chmod u+w BondFragment??], 0)

# join fragments
AT_CHECK([joiner ./ pcp], 0, [stdout], [stderr])
# check energy and forces in each fragment
i=0;
while [ $i -lt $NoFragments] ; do
        path=BondFragment`printf %0${digits}d $i`
        for file in energyfragment.all forcefragment.all; do
                AT_CHECK([diff $path/pcp.$file ${abs_top_srcdir}/tests/Fragmentations/Joining/${MOL}/post/$path/pcp.$file], 0, [ignore], [ignore])
        done
        let i=$i+1
done

# check summed energy and forces
for file in energyfragment.all forcefragment.all; do
        AT_CHECK([diff pcp.$file ${abs_top_srcdir}/tests/Fragmentations/Joining/${MOL}/post/pcp.$file], 0, [ignore], [ignore])
done

# check energy and forces per order
i=1
while [ $i -le $MaxOrder ]; do
        for file in energy.all forces.all; do
                filename=pcp.Order${i}.$file
                AT_CHECK([diff $filename ${abs_top_srcdir}/tests/Fragmentations/Joining/${MOL}/post/$filename], 0, [ignore], [ignore])
        done
        let i=$i+1
done

AT_CLEANUP