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testsuite-fill-void-with-molecule.at@ 6cab535

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Last change on this file since 6cab535 was e611dc, checked in by Frederik Heber <heber@…>, 13 years ago
FIX: AT_KEYWORDS requires _space_-separated list of keywords.
Property mode set to `100644`
File size: 2.2 KB

Rev	Line
[08e6c8]	1	### filling box
[8c574b]	2
[eee966]	3	AT_SETUP([Filling - filling void space in box])
[e611dc]	4	AT_KEYWORDS([filling fill-void])
[23b0c2]	5
	6	file=test.conf
[7db9bd]	7	AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillVoidWithMolecule/pre/test.conf $file], 0)
[eee966]	8	AT_DATA([water.xyz], [[3
	9	# test configuration, created by molecuilder test suite
	10	O 0. 0. 0.
	11	H 0.758602 0. 0.504284
	12	H 0.758602 0. -0.504284
	13	]])
[23b0c2]	14	AT_CHECK([../../molecuilder -i $file -o xyz --fill-void water.xyz --distances "3.1, 3.1, 3.1" --distance-to-molecule "1.5" --DoRotate 0], 0, [stdout], [stderr])
[7db9bd]	15	AT_CHECK([diff -I '.reated by molecuilder.' test.xyz ${abs_top_srcdir}/tests/regression/Filling/FillVoidWithMolecule/post/test.xyz], 0, [ignore], [ignore])
[23b0c2]	16
[eee966]	17	AT_CLEANUP
	18
[23b0c2]	19
[66fd49]	20	AT_SETUP([Filling - filling void space in box with Undo])
[e611dc]	21	AT_KEYWORDS([filling fill-void undo])
[23b0c2]	22
	23	file=empty.conf
[7db9bd]	24	AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillVoidWithMolecule/pre/test.conf $file], 0)
[23b0c2]	25	AT_DATA([water.xyz], [[3
	26	# test configuration, created by molecuilder test suite
	27	O 0. 0. 0.
	28	H 0.758602 0. 0.504284
	29	H 0.758602 0. -0.504284
	30	]])
	31	AT_CHECK([../../molecuilder -i $file -o xyz --fill-void water.xyz --distances "3.1, 3.1, 3.1" --distance-to-molecule "1.5" --DoRotate 0 --undo], 0, [stdout], [stderr])
[7db9bd]	32	AT_CHECK([diff -I '.reated by molecuilder.' empty.xyz ${abs_top_srcdir}/tests/regression/Filling/FillVoidWithMolecule/post/propane.xyz], 0, [ignore], [ignore])
[23b0c2]	33
	34	AT_CLEANUP
	35
	36
	37	AT_SETUP([Filling - filling void space in box with Redo])
	38	AT_XFAIL_IF([/bin/true])
[e611dc]	39	AT_KEYWORDS([filling fill-void redo])
[23b0c2]	40
	41	file=test.conf
[7db9bd]	42	AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillVoidWithMolecule/pre/test.conf $file], 0)
[66fd49]	43	AT_DATA([water.xyz], [[3
	44	# test configuration, created by molecuilder test suite
	45	O 0. 0. 0.
	46	H 0.758602 0. 0.504284
	47	H 0.758602 0. -0.504284
	48	]])
[23b0c2]	49	AT_CHECK([../../molecuilder -i $file -o xyz --fill-void water.xyz --distances "3.1, 3.1, 3.1" --distance-to-molecule "1.5" --DoRotate 0 --undo --redo], 0, [stdout], [stderr])
[7db9bd]	50	AT_CHECK([diff -I '.reated by molecuilder.' test.xyz ${abs_top_srcdir}/tests/regression/Filling/FillVoidWithMolecule/post/test.xyz], 0, [ignore], [ignore])
[23b0c2]	51
[66fd49]	52	AT_CLEANUP

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