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

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Last change on this file since 6cab535 was c8b17b, checked in by Frederik Heber <heber@…>, 13 years ago

DISTCHECKFIX: Added missing chmod u+w were appropriate.

This is necessary as files are copied as read-only which prevents molecuilder from writing changes to file.

Property mode set to 100644

File size: 2.4 KB

Rev	Line
[08e6c8]	1	### filling with molecule
	2
[d6f886]	3	AT_SETUP([Filling - filling box around molecule's surface])
[e611dc]	4	AT_KEYWORDS([filling fill-molecule])
[23b0c2]	5
	6	file=test.conf
[7db9bd]	7	AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillWithMolecule/pre/test.conf $file], 0)
[23b0c2]	8	AT_CHECK([chmod u+w $file], 0)
[d6f886]	9	AT_DATA([water.xyz], [[3
	10	# test configuration, created by molecuilder test suite
	11	O 0. 0. 0.
	12	H 0.758602 0. 0.504284
	13	H 0.758602 0. -0.504284
	14	]])
[23b0c2]	15	AT_CHECK([../../molecuilder -i $file -v 3 -F water.xyz --MaxDistance -1 --distances "3.1, 3.1, 3.1" --distance-to-molecule "2.1" --DoRotate 0], 0, [stdout], [stderr])
[7db9bd]	16	AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Filling/FillWithMolecule/post/test.conf], 0, [ignore], [ignore])
[23b0c2]	17
[d6f886]	18	AT_CLEANUP
[7a51be]	19
[23b0c2]	20
[7a51be]	21	AT_SETUP([Filling - filling box around molecule's surface with Undo])
[e611dc]	22	AT_KEYWORDS([filling fill-molecule undo])
[23b0c2]	23
	24	file=empty.conf
[7db9bd]	25	AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillWithMolecule/pre/test.conf $file], 0)
[c8b17b]	26	AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
[7a51be]	27	AT_DATA([water.xyz], [[3
	28	# test configuration, created by molecuilder test suite
	29	O 0. 0. 0.
	30	H 0.758602 0. 0.504284
	31	H 0.758602 0. -0.504284
	32	]])
[23b0c2]	33	AT_CHECK([../../molecuilder -i $file -o xyz -F water.xyz --MaxDistance -1 --distances "3.1, 3.1, 3.1" --distance-to-molecule "2.1" --DoRotate 0 --undo], 0, [stdout], [stderr])
[7db9bd]	34	AT_CHECK([diff -I '.reated by molecuilder.' empty.xyz ${abs_top_srcdir}/tests/regression/Filling/FillWithMolecule/post/propane.xyz], 0, [ignore], [ignore])
[23b0c2]	35
[7a51be]	36	AT_CLEANUP
[e69c87]	37
	38
	39	AT_SETUP([Filling - filling box around molecule's surface with Redo])
	40	AT_XFAIL_IF([/bin/true])
[e611dc]	41	AT_KEYWORDS([filling fill-molecule redo])
[e69c87]	42
	43	file=test.conf
[7db9bd]	44	AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillWithMolecule/pre/test.conf $file], 0)
[c8b17b]	45	AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
[e69c87]	46	AT_DATA([water.xyz], [[3
	47	# test configuration, created by molecuilder test suite
	48	O 0. 0. 0.
	49	H 0.758602 0. 0.504284
	50	H 0.758602 0. -0.504284
	51	]])
	52	AT_CHECK([../../molecuilder -i $file -o xyz -F water.xyz --MaxDistance -1 --distances "3.1, 3.1, 3.1" --distance-to-molecule "2.1" --DoRotate 0 --undo --redo], 0, [stdout], [stderr])
[7db9bd]	53	AT_CHECK([diff -I '.reated by molecuilder.' $file ${abs_top_srcdir}/tests/regression/Filling/FillWithMolecule/post/test.conf], 0, [ignore], [ignore])
[e69c87]	54
	55	AT_CLEANUP

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