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testsuite-analysis-calculate-molar-mass.at@ 8fc1a6

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Last change on this file since 8fc1a6 was 55f299, checked in by Frederik Heber <heber@…>, 13 years ago

Added Reaction CalculateMolarMassAction.

calculate molar mass (atomicmassunits) of selected atoms.
also added regression test Analysis/CalculateMolarMass.

Property mode set to 100644

File size: 1.3 KB

Rev	Line
[55f299]	1	### calculate molar mass
	2
	3	AT_SETUP([Analysis - Calculate molar mass])
	4	AT_KEYWORDS([analysis reaction calculate-molar-mass])
	5
	6	# empty domain
	7	AT_CHECK([../../molecuilder --calculate-molar-mass], 0, [stdout], [stderr])
	8	AT_CHECK([egrep "RESULT" stdout], 0, [ignore], [ignore])
	9	AT_CHECK([egrep "mass.* is 0 " stdout], 0, [ignore], [ignore])
	10
	11	# nothing selection
	12	AT_CHECK([../../molecuilder -l ${abs_top_srcdir}/tests/regression/Analysis/CalculateMolarMass/pre/argon.xyz --calculate-molar-mass], 0, [stdout], [stderr])
	13	AT_CHECK([egrep "RESULT" stdout], 0, [ignore], [ignore])
	14	AT_CHECK([egrep "mass.*is 0 " stdout], 0, [ignore], [ignore])
	15
	16	# all selected
	17	AT_CHECK([../../molecuilder -l ${abs_top_srcdir}/tests/regression/Analysis/CalculateMolarMass/pre/argon.xyz --select-all-atoms --calculate-molar-mass], 0, [stdout], [stderr])
	18	AT_CHECK([egrep "RESULT" stdout], 0, [ignore], [ignore])
	19	AT_CHECK([egrep "mass.*is 39.94" stdout], 0, [ignore], [ignore])
	20
	21	# only hydrogen selected
	22	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])
	23	AT_CHECK([egrep "RESULT" stdout], 0, [ignore], [ignore])
	24	AT_CHECK([egrep "mass.*is 2.016" stdout], 0, [ignore], [ignore])
	25
	26	AT_CLEANUP

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