### heptan

AT_SETUP([Analyzing - heptan])
AT_KEYWORDS([fragmentation analyzing])

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

# copy initial files
AT_CHECK([/bin/cp -rf ${abs_top_srcdir}/tests/Fragmentations/Analyzing/${MOL}/pre/* .], 0)

# analyzing fragments
AT_CHECK([mkdir plots], 0, [ignore], [ignore])
AT_CHECK([../../analyzer ./ pcp plots/], 0, [stdout], [stderr])
AT_CHECK([diff -I '#.*' -r plots/ ${abs_top_srcdir}/tests/Fragmentations/Analyzing/${MOL}/post/plots/], 0, [ignore], [ignore])

AT_CLEANUP