### calculate molar mass

AT_SETUP([Analysis - Calculate molar mass])
AT_KEYWORDS([analysis reaction calculate-molar-mass])

# empty domain
AT_CHECK([../../molecuilder --calculate-molar-mass], 0, [stdout], [stderr])
AT_CHECK([egrep "RESULT" stdout], 0, [ignore], [ignore])
AT_CHECK([egrep "mass.* is 0 " stdout], 0, [ignore], [ignore])

# nothing selection
AT_CHECK([../../molecuilder -l ${abs_top_srcdir}/tests/regression/Analysis/CalculateMolarMass/pre/argon.xyz --calculate-molar-mass], 0, [stdout], [stderr])
AT_CHECK([egrep "RESULT" stdout], 0, [ignore], [ignore])
AT_CHECK([egrep "mass.*is 0 " stdout], 0, [ignore], [ignore])

# all selected
AT_CHECK([../../molecuilder -l ${abs_top_srcdir}/tests/regression/Analysis/CalculateMolarMass/pre/argon.xyz --select-all-atoms --calculate-molar-mass], 0, [stdout], [stderr])
AT_CHECK([egrep "RESULT" stdout], 0, [ignore], [ignore])
AT_CHECK([egrep "mass.*is 39.94" stdout], 0, [ignore], [ignore])

# only hydrogen selected
AT_CHECK([../../molecuilder -l ${abs_top_srcdir}/tests/regression/Analysis/CalculateMolarMass/pre/water.xyz --select-atom-by-element  1 --calculate-molar-mass], 0, [stdout], [stderr])
AT_CHECK([egrep "RESULT" stdout], 0, [ignore], [ignore])
AT_CHECK([egrep "mass.*is 2.016" stdout], 0, [ignore], [ignore])

AT_CLEANUP