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testsuite-simple_configuration.at@ febef3

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Last change on this file since febef3 was e6f9c5, checked in by Frederik Heber <heber@…>, 14 years ago

Removed all -e ${abs_top_srcdir} from regression tests.

Now only the test on external element database uses still "-e" switch.
Note that this was utter nonsense before anyway. Molecuilder writes the database in the end, i.e. make check would change elements.db in the source folder ... Evil!
This closes ticket #78.

Property mode set to 100644

File size: 19.3 KB

Rev	Line
[8c574b]	1	AT_BANNER([MoleCuilder - molecular config creation from xyz file and atom adding])
	2	# 1. create some simplest molecular geometry
	3	AT_SETUP([Simple configuration - xyz file generation])
	4	AT_KEYWORDS([configuration])
	5	AT_DATA([test.xyz], [[1
	6	# test configuration, created by molecuilder test suite
	7	H 10. 10. 10.
	8	]])
	9	AT_CHECK([file=test.xyz; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/1/post/$file], 0, [ignore], [ignore])
	10	AT_CLEANUP
	11
[cabb46]	12	# 2. parsing and storing an xyz
	13	AT_SETUP([Simple configuration - loading conf file])
[8c574b]	14	AT_KEYWORDS([configuration])
[e6f9c5]	15	AT_CHECK([../../molecuilder -i test.conf -o pcp -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/pre/test.conf], 0, [ignore], [ignore])
[8c574b]	16	AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/post/$file], 0, [ignore], [ignore])
[cabb46]	17	AT_CLEANUP
	18	AT_SETUP([Simple configuration - not implemented: loading mpqc file])
	19	AT_KEYWORDS([configuration])
[e6f9c5]	20	#AT_CHECK([../../molecuilder -i test.in -o mpqc -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/pre/test.in], 139, [ignore], [ignore])
[cabb46]	21	# not working with NDEBUG it's 139, without its 132
	22	AT_CLEANUP
	23	AT_SETUP([Simple configuration - storing mpqc from loaded xyz file])
	24	AT_KEYWORDS([configuration])
[e6f9c5]	25	AT_CHECK([../../molecuilder -i test.xyz -o mpqc -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/pre/test.xyz], 0, [ignore], [ignore])
[86cff86]	26	AT_CHECK([file=test.in; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/post/$file], 0, [ignore], [ignore])
[cabb46]	27	AT_CLEANUP
	28	AT_SETUP([Simple configuration - loading mpqc file])
	29	AT_KEYWORDS([configuration])
[e6f9c5]	30	#AT_CHECK([../../molecuilder -i test.in -o mpqc -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/pre/test.in], 139, [ignore], [ignore])
[cabb46]	31	# not working with NDEBUG it's 139, without its 132
	32	AT_CLEANUP
	33	AT_SETUP([Simple configuration - loading pdb file])
	34	AT_KEYWORDS([configuration])
[e6f9c5]	35	AT_CHECK([../../molecuilder -i test.pdb -o pdb -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/pre/test.pdb], 0, [ignore], [ignore])
[bb6193]	36	AT_CHECK([file=test.pdb; diff -I '.created by molecuilder.' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/post/$file], 0, [ignore], [ignore])
[8c574b]	37	AT_CLEANUP
[cabb46]	38	AT_SETUP([Simple configuration - loading xyz file])
	39	AT_KEYWORDS([configuration])
[e6f9c5]	40	AT_CHECK([../../molecuilder -i test.xyz -o xyz -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/pre/test.xyz], 0, [ignore], [ignore])
[cabb46]	41	AT_CHECK([file=test.xyz; diff -I '.Created by molecuilder.' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/post/$file], 0, [ignore], [ignore])
	42	AT_CLEANUP
	43	AT_SETUP([Simple configuration - saving conf file])
	44	AT_KEYWORDS([configuration])
[e6f9c5]	45	AT_CHECK([../../molecuilder -i test.conf -o pcp -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/pre/test.conf --output store.conf], 0, [ignore], [ignore])
[cabb46]	46	AT_CHECK([diff store.conf ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/post/test.conf], 0, [ignore], [ignore])
	47	AT_CLEANUP
	48	AT_SETUP([Simple configuration - saving mpqc (from parsed xyz) file])
	49	AT_KEYWORDS([configuration])
[e6f9c5]	50	AT_CHECK([../../molecuilder -i test.xyz -o mpqc -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/pre/test.xyz --output store.in], 0, [ignore], [ignore])
[cabb46]	51	AT_CHECK([diff store.in ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/post/test.in], 0, [ignore], [ignore])
	52	AT_CLEANUP
	53	AT_SETUP([Simple configuration - saving pdb file])
	54	AT_KEYWORDS([configuration])
[e6f9c5]	55	AT_CHECK([../../molecuilder -i test.pdb -o pdb -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/pre/test.pdb --output store.pdb], 0, [ignore], [ignore])
[cabb46]	56	AT_CHECK([diff -I '.created by molecuilder.' store.pdb ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/post/test.pdb], 0, [ignore], [ignore])
	57	AT_CLEANUP
	58	AT_SETUP([Simple configuration - saving xyz file])
	59	AT_KEYWORDS([configuration])
[e6f9c5]	60	AT_CHECK([../../molecuilder -i test.xyz -o xyz -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/pre/test.xyz --output store.xyz], 0, [ignore], [ignore])
[cabb46]	61	AT_CHECK([diff -I '.Created by molecuilder.' store.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/post/test.xyz], 0, [ignore], [ignore])
	62	AT_CLEANUP
[8c574b]	63
[b540f3]	64	# 3a. add atom
[8c574b]	65	AT_SETUP([Simple configuration - adding atom])
	66	AT_KEYWORDS([configuration])
[e6f9c5]	67	AT_CHECK([../../molecuilder -i test.conf -o mpqc pcp xyz -a 1 --domain-position "10., 10., 10."], 0, [ignore], [ignore])
[8c574b]	68	AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/3/post/$file], 0, [ignore], [ignore])
[86cff86]	69	AT_CHECK([file=test.in; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/3/post/$file], 0, [ignore], [ignore])
	70	AT_CHECK([file=test.xyz; diff -I '.Created by molecuilder.' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/3/post/$file], 0, [ignore], [ignore])
[e6f9c5]	71	AT_CHECK([../../molecuilder -i test2.conf -o mpqc pcp xyz -a 1 --domain-position "0., 0., -1."], 134, [ignore], [ignore])
[8c574b]	72	AT_CLEANUP
[ea2830]	73	AT_SETUP([Simple configuration - adding atom with Undo/Redo])
	74	AT_KEYWORDS([configuration])
[e4afb4]	75	AT_CHECK([../../molecuilder -i empty.conf -o pcp -a 1 --domain-position "10., 10., 10." --undo], 0, [ignore], [ignore])
[ea2830]	76	AT_CHECK([file=empty.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/3/post/$file], 0, [ignore], [ignore])
[e4afb4]	77	AT_CHECK([../../molecuilder -i test.conf -o mpqc pcp xyz -a 1 --domain-position "10., 10., 10." --undo --redo], 0, [ignore], [ignore])
[ea2830]	78	AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/3/post/$file], 0, [ignore], [ignore])
	79	AT_CHECK([file=test.in; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/3/post/$file], 0, [ignore], [ignore])
	80	AT_CHECK([file=test.xyz; diff -I '.Created by molecuilder.' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/3/post/$file], 0, [ignore], [ignore])
	81	AT_CLEANUP
[8c574b]	82
	83	# 4. change the element
	84	AT_SETUP([Simple configuration - Changing element])
	85	AT_KEYWORDS([configuration])
[86cff86]	86	AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/4/pre/test.xyz test.xyz], 0)
[e6f9c5]	87	AT_CHECK([../../molecuilder -i test.xyz --select-atom-by-id 0 -E 6 ], 0, [ignore], [ignore])
[cabb46]	88	AT_CHECK([file=test.xyz; diff -I '.Created by molecuilder.' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/4/post/$file], 0, [ignore], [ignore])
[8c574b]	89	AT_CLEANUP
[f8456c]	90	AT_SETUP([Simple configuration - Changing element with Undo/Redo])
	91	AT_KEYWORDS([configuration])
	92	AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/4/pre/test.xyz test.xyz], 0)
[e6f9c5]	93	AT_CHECK([../../molecuilder -i test.xyz --select-atom-by-id 0 -E 6 --undo], 0, [ignore], [ignore])
[cabb46]	94	AT_CHECK([file=test.xyz; diff -I '.Created by molecuilder.' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/4/pre/$file], 0, [ignore], [ignore])
[f8456c]	95	AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/4/pre/test.xyz test.xyz], 0)
[e6f9c5]	96	AT_CHECK([../../molecuilder -i test.xyz --select-atom-by-id 0 -E 6 --undo --redo], 0, [ignore], [ignore])
[cabb46]	97	AT_CHECK([file=test.xyz; diff -I '.Created by molecuilder.' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/4/post/$file], 0, [ignore], [ignore])
[f8456c]	98	AT_CLEANUP
[8c574b]	99
	100	# 5. remove atom
	101	AT_SETUP([Simple configuration - Atom removal])
	102	AT_KEYWORDS([configuration])
	103	AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/5/pre/test.conf .], 0)
[e6f9c5]	104	AT_CHECK([../../molecuilder -i test.conf -o mpqc pcp xyz --select-atom-by-id 0 -r], 0, [ignore], [ignore])
[8c574b]	105	AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/5/post/$file], 0, [ignore], [ignore])
[86cff86]	106	AT_CHECK([file=test.in; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/5/post/$file], 0, [ignore], [ignore])
	107	AT_CHECK([file=test.xyz; diff -I '.Created by molecuilder.' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/5/post/$file], 0, [ignore], [ignore])
[8c574b]	108	AT_CLEANUP
[e41c48]	109	AT_SETUP([Simple configuration - Atom removal with Undo/Redo])
	110	AT_KEYWORDS([configuration])
	111	AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/5/pre/test.conf .], 0)
	112	AT_CHECK([../../molecuilder -i test.conf --select-atom-by-id 0 -r --undo], 0, [ignore], [ignore])
	113	AT_CHECK([file=test.conf; diff -I '.Created by molecuilder.' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/5/pre/$file], 0, [ignore], [ignore])
	114	AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/5/pre/test.conf .], 0)
	115	AT_CHECK([../../molecuilder -i test.conf --select-atom-by-id 0 -r --undo --redo], 0, [ignore], [ignore])
	116	AT_CHECK([file=test.conf; diff -I '.Created by molecuilder.' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/5/post/$file], 0, [ignore], [ignore])
	117	AT_CLEANUP
[8c574b]	118
	119	# 6. test some more configuration that all desire parameters and count how many complain
	120	AT_SETUP([Simple configuration - invalid commands on empty configs])
	121	AT_KEYWORDS([configuration])
[e6f9c5]	122	AT_CHECK([../../molecuilder -i empty.conf -t -s -b -E -c -b -a -U -T -u], 134, [ignore], [stderr])
[8c574b]	123	AT_CLEANUP
	124
	125	# 7. test some more configuration that all need parameters and count how many complain
	126	AT_SETUP([Simple configuration - invalid commands on present configs])
	127	AT_KEYWORDS([configuration])
	128	AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/7/pre/test.conf .], 0)
[e6f9c5]	129	AT_CHECK([../../molecuilder -i test.conf -t], 134, [ignore], [stderr])
	130	AT_CHECK([../../molecuilder -i test.conf -s -b -E -c -b -a -U -T -u], 134, [ignore], [stderr])
	131	AT_CHECK([../../molecuilder -i test.conf -b -E -c -b -a -U -T -u], 134, [ignore], [stderr])
	132	AT_CHECK([../../molecuilder -i test.conf -E -c -b -a -U -T -u], 134, [ignore], [stderr])
	133	AT_CHECK([../../molecuilder -i test.conf -c -b -a -U -T -u], 134, [ignore], [stderr])
	134	AT_CHECK([../../molecuilder -i test.conf -b -a -U -T -u], 134, [ignore], [stderr])
	135	AT_CHECK([../../molecuilder -i test.conf -a -U -T -u], 134, [ignore], [stderr])
	136	AT_CHECK([../../molecuilder -i test.conf -U -T -u], 134, [ignore], [stderr])
	137	AT_CHECK([../../molecuilder -i test.conf -T -u], 134, [ignore], [stderr])
	138	AT_CHECK([../../molecuilder -i test.conf -u], 134, [ignore], [stderr])
[8c574b]	139	AT_CLEANUP
	140
[1cc87e]	141	# 8. Removing _shape_ of atoms
[42af9e]	142	AT_SETUP([Simple configuration - Removing sphere of atoms])
[8c574b]	143	AT_KEYWORDS([configuration])
[1cc87e]	144	AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/8/pre/test.xyz test-withoutsphere.xyz], 0)
[1fd675]	145	AT_CHECK([../../molecuilder -i test-withoutsphere.xyz --select-atoms-inside-sphere 7. --position "7.283585982, 3.275186040, 3.535886037" --angle-x 0. --angle-y 0. --angle-z 0. -r], 0, [stdout], [stderr])
[1cc87e]	146	AT_CHECK([sort -n test-withoutsphere.xyz \| grep -v -E "^[[[:digit:]]]+" \| grep -v "Created by" >test-withoutsphere.xyz-sorted], 0, [ignore], [ignore])
	147	AT_CHECK([file=test-withoutsphere.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/8/post/$file], 0, [ignore], [ignore])
	148	AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/8/pre/test.xyz test-sphere.xyz], 0)
[1fd675]	149	AT_CHECK([../../molecuilder -i test-sphere.xyz --select-all-atoms --unselect-atoms-inside-sphere 7. --position "7.283585982, 3.275186040, 3.535886037" --angle-x 0. --angle-y 0. --angle-z 0. -r], 0, [stdout], [stderr])
[1cc87e]	150	AT_CHECK([sort -n test-sphere.xyz \| grep -v -E "^[[[:digit:]]]+" \| grep -v "Created by" >test-sphere.xyz-sorted], 0, [ignore], [ignore])
	151	AT_CHECK([file=test-sphere.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/8/post/$file], 0, [ignore], [ignore])
	152	AT_CHECK([cat test-sphere.xyz-sorted test-withoutsphere.xyz-sorted \| sort -n >test.xyz-sorted], 0, [ignore], [ignore])
	153	AT_CHECK([file=test.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/8/post/$file], 0, [ignore], [ignore])
	154	AT_CLEANUP
[784708]	155	AT_SETUP([Simple configuration - Removing sphere of atoms with Undo/Redo])
	156	AT_KEYWORDS([configuration])
	157	AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/8/pre/test.xyz .], 0)
[1fd675]	158	AT_CHECK([../../molecuilder -i test.xyz --select-atoms-inside-sphere 7. --position "7.283585982, 3.275186040, 3.535886037" --angle-x 0. --angle-y 0. --angle-z 0. -r --undo], 0, [stdout], [stderr])
[784708]	159	AT_CHECK([file=test.xyz; diff -I '.Created by molecuilder.' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/8/pre/$file], 0, [ignore], [ignore])
	160	AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/8/pre/test.xyz test-withoutsphere.xyz], 0)
[1fd675]	161	AT_CHECK([../../molecuilder -i test-withoutsphere.xyz --select-atoms-inside-sphere 7. --position "7.283585982, 3.275186040, 3.535886037" --angle-x 0. --angle-y 0. --angle-z 0. -r --undo --redo], 0, [stdout], [stderr])
[784708]	162	AT_CHECK([sort -n test-withoutsphere.xyz \| grep -v -E "^[[[:digit:]]]+" \| grep -v "Created by" >test-withoutsphere.xyz-sorted], 0, [ignore], [ignore])
	163	AT_CHECK([file=test-withoutsphere.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/8/post/$file], 0, [ignore], [ignore])
	164	AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/8/pre/test.xyz .], 0)
[1fd675]	165	AT_CHECK([../../molecuilder -i test.xyz --select-all-atoms --unselect-atoms-inside-sphere 7. --position "7.283585982, 3.275186040, 3.535886037" --angle-x 0. --angle-y 0. --angle-z 0. -r --undo], 0, [stdout], [stderr])
[784708]	166	AT_CHECK([file=test.xyz; diff -I '.Created by molecuilder.' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/8/pre/$file], 0, [ignore], [ignore])
	167	AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/8/pre/test.xyz test-sphere.xyz], 0)
[1fd675]	168	AT_CHECK([../../molecuilder -i test-sphere.xyz --select-all-atoms --unselect-atoms-inside-sphere 7. --position "7.283585982, 3.275186040, 3.535886037" --angle-x 0. --angle-y 0. --angle-z 0. -r --undo --redo], 0, [stdout], [stderr])
[784708]	169	AT_CHECK([sort -n test-sphere.xyz \| grep -v -E "^[[[:digit:]]]+" \| grep -v "Created by" >test-sphere.xyz-sorted], 0, [ignore], [ignore])
	170	AT_CHECK([file=test-sphere.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/8/post/$file], 0, [ignore], [ignore])
	171	AT_CHECK([cat test-sphere.xyz-sorted test-withoutsphere.xyz-sorted \| sort -n >test.xyz-sorted], 0, [ignore], [ignore])
	172	AT_CHECK([file=test.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/8/post/$file], 0, [ignore], [ignore])
	173	AT_CLEANUP
[1cc87e]	174
	175	AT_SETUP([Simple configuration - Removing cuboid of atoms])
	176	AT_KEYWORDS([configuration])
	177	AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/8/pre/test.xyz test-withoutcuboid.xyz], 0)
[1fd675]	178	AT_CHECK([../../molecuilder -i test-withoutcuboid.xyz --select-atoms-inside-cuboid "2,2,2" --position "9.78,2.64,2.64" --angle-x 0. --angle-y 0. --angle-z 0. -r], 0, [stdout], [stderr])
[1cc87e]	179	AT_CHECK([sort -n test-withoutcuboid.xyz \| grep -v -E "^[[[:digit:]]]+" \| grep -v "Created by" >test-withoutcuboid.xyz-sorted], 0, [ignore], [ignore])
	180	AT_CHECK([file=test-withoutcuboid.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/8/post/$file], 0, [ignore], [ignore])
	181	AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/8/pre/test.xyz test-cuboid.xyz], 0)
[1fd675]	182	AT_CHECK([../../molecuilder -i test-cuboid.xyz --select-all-atoms --unselect-atoms-inside-cuboid "2,2,2" --position "9.78,2.64,2.64" --angle-x 0. --angle-y 0. --angle-z 0. -r], 0, [stdout], [stderr])
[1cc87e]	183	AT_CHECK([sort -n test-cuboid.xyz \| grep -v -E "^[[[:digit:]]]+" \| grep -v "Created by" >test-cuboid.xyz-sorted], 0, [ignore], [ignore])
	184	AT_CHECK([file=test-cuboid.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/8/post/$file], 0, [ignore], [ignore])
	185	AT_CHECK([cat test-cuboid.xyz-sorted test-withoutcuboid.xyz-sorted \| sort -n >test.xyz-sorted], 0, [ignore], [ignore])
[86cff86]	186	AT_CHECK([file=test.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/8/post/$file], 0, [ignore], [ignore])
[8c574b]	187	AT_CLEANUP
[784708]	188	AT_SETUP([Simple configuration - Removing cuboid of atoms with Undo/Redo])
	189	AT_KEYWORDS([configuration])
	190	AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/8/pre/test.xyz .], 0)
[1fd675]	191	AT_CHECK([../../molecuilder -i test.xyz --select-atoms-inside-cuboid "2,2,2" --position "9.78,2.64,2.64" --angle-x 0. --angle-y 0. --angle-z 0. -r --undo], 0, [stdout], [stderr])
[784708]	192	AT_CHECK([file=test.xyz; diff -I '.Created by molecuilder.' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/8/pre/$file], 0, [ignore], [ignore])
	193	AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/8/pre/test.xyz test-withoutcuboid.xyz], 0)
[1fd675]	194	AT_CHECK([../../molecuilder -i test-withoutcuboid.xyz --select-atoms-inside-cuboid "2,2,2" --position "9.78,2.64,2.64" --angle-x 0. --angle-y 0. --angle-z 0. -r --undo --redo], 0, [stdout], [stderr])
[784708]	195	AT_CHECK([sort -n test-withoutcuboid.xyz \| grep -v -E "^[[[:digit:]]]+" \| grep -v "Created by" >test-withoutcuboid.xyz-sorted], 0, [ignore], [ignore])
	196	AT_CHECK([file=test-withoutcuboid.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/8/post/$file], 0, [ignore], [ignore])
	197	AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/8/pre/test.xyz .], 0)
[1fd675]	198	AT_CHECK([../../molecuilder -i test.xyz --select-all-atoms --unselect-atoms-inside-cuboid "2,2,2" --position "9.78,2.64,2.64" --angle-x 0. --angle-y 0. --angle-z 0. -r --undo], 0, [stdout], [stderr])
[784708]	199	AT_CHECK([file=test.xyz; diff -I '.Created by molecuilder.' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/8/pre/$file], 0, [ignore], [ignore])
	200	AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/8/pre/test.xyz test-cuboid.xyz], 0)
[1fd675]	201	AT_CHECK([../../molecuilder -i test-cuboid.xyz --select-all-atoms --unselect-atoms-inside-cuboid "2,2,2" --position "9.78,2.64,2.64" --angle-x 0. --angle-y 0. --angle-z 0. -r --undo --redo], 0, [stdout], [stderr])
[784708]	202	AT_CHECK([sort -n test-cuboid.xyz \| grep -v -E "^[[[:digit:]]]+" \| grep -v "Created by" >test-cuboid.xyz-sorted], 0, [ignore], [ignore])
	203	AT_CHECK([file=test-cuboid.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/8/post/$file], 0, [ignore], [ignore])
	204	AT_CHECK([cat test-cuboid.xyz-sorted test-withoutcuboid.xyz-sorted \| sort -n >test.xyz-sorted], 0, [ignore], [ignore])
	205	AT_CHECK([file=test.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/8/post/$file], 0, [ignore], [ignore])
	206	AT_CLEANUP
[446bc1]	207
	208	# 9. Undo and redo a translation
	209	AT_SETUP([Simple configuration - Translation])
	210	AT_KEYWORDS([configuration])
	211	AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/9/pre/test.xyz .], 0)
	212	AT_CHECK([../../molecuilder -i test.xyz --select-all-atoms -t "1,0,0"], 0, [stdout], [stderr])
[cabb46]	213	AT_CHECK([diff -I '.Created by molecuilder.' test.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/9/post/test-shifted.xyz], 0, [ignore], [ignore])
[446bc1]	214	AT_CLEANUP
	215	AT_SETUP([Simple configuration - Translation with Undo/Redo])
	216	AT_KEYWORDS([configuration])
	217	AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/9/pre/test.xyz .], 0)
	218	AT_CHECK([../../molecuilder -i test.xyz --select-all-atoms -t "1,0,0" --undo], 0, [stdout], [stderr])
[cabb46]	219	AT_CHECK([diff -I '.Created by molecuilder.' test.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/9/pre/test.xyz], 0, [ignore], [ignore])
[446bc1]	220	AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/9/pre/test.xyz .], 0)
	221	AT_CHECK([../../molecuilder -i test.xyz --select-all-atoms -t "1,0,0" --undo --redo], 0, [stdout], [stderr])
[cabb46]	222	AT_CHECK([diff -I '.Created by molecuilder.' test.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/9/post/test-shifted.xyz], 0, [ignore], [ignore])
[446bc1]	223	AT_CLEANUP

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