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testsuite-selection-molecules-by-formula.at@ 7a51be

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Last change on this file since 7a51be was b9bfa6, checked in by Frederik Heber <heber@…>, 14 years ago

Changed regression testsuite structure of Selection/Atoms and ../Molecules.

all numbered test cases now have meaningful names.
(Un)Selection/Molecule action renames: by-formula and by-name have plural molecules (they can select multiple ones), by-id is singular.
renamed token of AtomAction/RotateAroundOriginByAngleAction: rotate-origin -> rotate-around-origin.
TESTFIX: Analysis/AngularDipoleCorrelation-Empty due to renaming of molecule_s_-by-formula
TESTFIX: Analysis/SurfaceCorrelation due to renaming of molecule_s_-by_formula

Property mode set to 100644

File size: 3.8 KB

Line
1	### 3. (un)select molecules by formula
2
3
4	AT_SETUP([Selection - Molecules by formula])
5	AT_KEYWORDS([selection,molecule])
6	# some variables before
7	srcpath="Selection/Molecules/MoleculeByFormula"
8	srcfile=mix.xyz
9	m4_include(CheckCommand.sh)
10	# the tests
11	check_command_output $srcpath $srcfile "water.xyz" "-I --select-molecules-by-formula H2O -s water.xyz"
12	mv water.xyz water_a.xyz
13	check_command_output $srcpath $srcfile "empty.xyz" "-I --select-molecules-by-formula H2O --undo -s empty.xyz"
14	check_command_output $srcpath $srcfile "water.xyz" "-I --select-molecules-by-formula H2O --undo --redo -s water.xyz"
15	mv water.xyz water_b.xyz
16	AT_CHECK([diff -I '.Created by molecuilder.' water_a.xyz water_b.xyz], 0, [ignore], [ignore])
17
18	check_command_output $srcpath $srcfile "ethanol.xyz" "-I --select-molecules-by-formula C2H5(OH) -s ethanol.xyz"
19	mv ethanol.xyz ethanol_a.xyz
20	check_command_output $srcpath $srcfile "empty.xyz" "-I --select-molecules-by-formula C2H5(OH) --undo -s empty.xyz"
21	check_command_output $srcpath $srcfile "ethanol.xyz" "-I --select-molecules-by-formula C2H5(OH) --undo --redo -s ethanol.xyz"
22	mv ethanol.xyz ethanol_b.xyz
23	AT_CHECK([diff -I '.Created by molecuilder.' ethanol_a.xyz ethanol_b.xyz], 0, [ignore], [ignore])
24
25	check_command_output $srcpath $srcfile "benzene.xyz" "-I --select-molecules-by-formula C6H6 -s benzene.xyz"
26	mv benzene.xyz benzene_a.xyz
27	check_command_output $srcpath $srcfile "empty.xyz" "-I --select-molecules-by-formula C6H6 --undo -s empty.xyz"
28	check_command_output $srcpath $srcfile "benzene.xyz" "-I --select-molecules-by-formula C6H6 --undo --redo -s benzene.xyz"
29	mv benzene.xyz benzene_b.xyz
30	AT_CHECK([diff -I '.Created by molecuilder.' benzene_a.xyz benzene_b.xyz], 0, [ignore], [ignore])
31	AT_CLEANUP
32
33	AT_SETUP([Unselection - Molecules by formula])
34	AT_KEYWORDS([selection,molecule])
35	# some variables before
36	srcpath="Selection/Molecules/MoleculeByFormula"
37	srcfile=mix.xyz
38	m4_include(CheckCommand.sh)
39	# the tests
40	check_command_output $srcpath $srcfile "water_missing.xyz" "-I --select-all-molecules --unselect-molecules-by-formula H2O -s water_missing.xyz"
41	mv water_missing.xyz water_missing_a.xyz
42	check_command_output $srcpath $srcfile "mix.xyz" "-I --select-all-molecules --unselect-molecules-by-formula H2O --undo -s mix.xyz"
43	check_command_output $srcpath $srcfile "water_missing.xyz" "-I --select-all-molecules --unselect-molecules-by-formula H2O --undo --redo -s water_missing.xyz"
44	mv water_missing.xyz water_missing_b.xyz
45	AT_CHECK([diff -I '.Created by molecuilder.' water_missing_a.xyz water_missing_b.xyz], 0, [ignore], [ignore])
46
47	check_command_output $srcpath $srcfile "ethanol_missing.xyz" "-I --select-all-molecules --unselect-molecules-by-formula C2H5(OH) -s ethanol_missing.xyz"
48	mv ethanol_missing.xyz ethanol_missing_a.xyz
49	check_command_output $srcpath $srcfile "mix.xyz" "-I --select-all-molecules --unselect-molecules-by-formula C2H5(OH) --undo -s mix.xyz"
50	check_command_output $srcpath $srcfile "ethanol_missing.xyz" "-I --select-all-molecules --unselect-molecules-by-formula C2H5(OH) --undo --redo -s ethanol_missing.xyz"
51	mv ethanol_missing.xyz ethanol_missing_b.xyz
52	AT_CHECK([diff -I '.Created by molecuilder.' ethanol_missing_a.xyz ethanol_missing_b.xyz], 0, [ignore], [ignore])
53
54	check_command_output $srcpath $srcfile "benzene_missing.xyz" "-I --select-all-molecules --unselect-molecules-by-formula C6H6 -s benzene_missing.xyz"
55	mv benzene_missing.xyz benzene_missing_a.xyz
56	check_command_output $srcpath $srcfile "mix.xyz" "-I --select-all-molecules --unselect-molecules-by-formula C6H6 --undo -s mix.xyz"
57	check_command_output $srcpath $srcfile "benzene_missing.xyz" "-I --select-all-molecules --unselect-molecules-by-formula C6H6 --undo --redo -s benzene_missing.xyz"
58	mv benzene_missing.xyz benzene_missing_b.xyz
59	AT_CHECK([diff -I '.Created by molecuilder.' benzene_missing_a.xyz benzene_missing_b.xyz], 0, [ignore], [ignore])
60	AT_CLEANUP

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