source: tests/regression/Selection/Atoms/AtomByElement/testsuite-selection-atoms-by-element.at@ 7c958e

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Last change on this file since 7c958e was 93eb00, checked in by Frederik Heber <heber@…>, 14 years ago

FIX: Added forgotten regression test for unselect-atom-by-element.

  • has been missing so far, though unselect tests present for all others and select test present as well.
  • Property mode set to 100644
File size: 6.0 KB
Line 
1### 5. (un)select atoms by element
2
3# select element by atomic number: 1, 4
4AT_SETUP([Selection - All atoms with specific element by atomic number])
5AT_KEYWORDS([selection,atom,element,atomic number])
6
7file=test-H_missing.xyz
8AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomByElement/pre/test.xyz $file], 0)
9AT_CHECK([chmod u+w $file], 0)
10AT_CHECK([../../molecuilder -i $file -v 3 --select-atom-by-element 1 -r], 0, [stdout], [stderr])
11AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomByElement/post/test-H_missing.xyz], 0, [ignore], [ignore])
12
13file=test-Be_missing.xyz
14AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomByElement/pre/test.xyz $file], 0)
15AT_CHECK([chmod u+w $file], 0)
16AT_CHECK([../../molecuilder -i $file -v 3 --select-atom-by-element 4 -r], 0, [stdout], [stderr])
17AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomByElement/post/test-Be_missing.xyz], 0, [ignore], [ignore])
18
19AT_CLEANUP
20
21
22AT_SETUP([Selection - All atoms with specific element by symbol with Undo])
23AT_KEYWORDS([element,symbol])
24
25file=test.xyz
26AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomByElement/pre/test.xyz $file], 0)
27AT_CHECK([chmod u+w $file], 0)
28AT_CHECK([../../molecuilder -i $file -v 3 --select-atom-by-element 1 --undo -r], 0, [stdout], [stderr])
29AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomByElement/post/test.xyz], 0, [ignore], [ignore])
30
31file=test.xyz
32AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomByElement/pre/test.xyz $file], 0)
33AT_CHECK([chmod u+w $file], 0)
34AT_CHECK([../../molecuilder -i $file -v 3 --select-atom-by-element 4 --undo -r], 0, [stdout], [stderr])
35AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomByElement/post/test.xyz], 0, [ignore], [ignore])
36
37AT_CLEANUP
38
39AT_SETUP([Selection - All atoms with specific element by symbol with Redo])
40AT_KEYWORDS([element,symbol])
41
42file=test-H_missing.xyz
43AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomByElement/pre/test.xyz $file], 0)
44AT_CHECK([chmod u+w $file], 0)
45AT_CHECK([../../molecuilder -i $file -v 3 --select-atom-by-element 1 --undo --redo -r], 0, [stdout], [stderr])
46AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomByElement/post/test-H_missing.xyz], 0, [ignore], [ignore])
47
48file=test-Be_missing.xyz
49AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomByElement/pre/test.xyz $file], 0)
50AT_CHECK([chmod u+w $file], 0)
51AT_CHECK([../../molecuilder -i $file -v 3 --select-atom-by-element 4 --undo --redo -r], 0, [stdout], [stderr])
52AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomByElement/post/test-Be_missing.xyz], 0, [ignore], [ignore])
53
54AT_CLEANUP
55
56
57# select element by atomic number: 1, 4
58AT_SETUP([Unselection - All atoms with specific element by atomic number])
59AT_KEYWORDS([selection,atom,element,atomic number])
60
61file=test-H_present.xyz
62AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomByElement/pre/test.xyz $file], 0)
63AT_CHECK([chmod u+w $file], 0)
64AT_CHECK([../../molecuilder -i $file -v 3 --select-all-atoms --unselect-atom-by-element 1 -r], 0, [stdout], [stderr])
65AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomByElement/post/test-H_present.xyz], 0, [ignore], [ignore])
66
67file=test-Be_present.xyz
68AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomByElement/pre/test.xyz $file], 0)
69AT_CHECK([chmod u+w $file], 0)
70AT_CHECK([../../molecuilder -i $file -v 3 --select-all-atoms --unselect-atom-by-element 4 -r], 0, [stdout], [stderr])
71AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomByElement/post/test-Be_present.xyz], 0, [ignore], [ignore])
72
73AT_CLEANUP
74
75
76AT_SETUP([Unselection - All atoms with specific element by symbol with Undo])
77AT_KEYWORDS([element,symbol])
78
79file=test.xyz
80AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomByElement/pre/test.xyz $file], 0)
81AT_CHECK([chmod u+w $file], 0)
82AT_CHECK([../../molecuilder -i $file -v 3 --select-all-atoms --unselect-atom-by-element 1 --undo -r], 0, [stdout], [stderr])
83AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomByElement/post/empty.xyz], 0, [ignore], [ignore])
84
85file=test.xyz
86AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomByElement/pre/test.xyz $file], 0)
87AT_CHECK([chmod u+w $file], 0)
88AT_CHECK([../../molecuilder -i $file -v 3 --select-all-atoms --unselect-atom-by-element 4 --undo -r], 0, [stdout], [stderr])
89AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomByElement/post/empty.xyz], 0, [ignore], [ignore])
90
91AT_CLEANUP
92
93AT_SETUP([Unselection - All atoms with specific element by symbol with Redo])
94AT_KEYWORDS([element,symbol])
95
96file=test-H_present.xyz
97AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomByElement/pre/test.xyz $file], 0)
98AT_CHECK([chmod u+w $file], 0)
99AT_CHECK([../../molecuilder -i $file -v 3 --select-all-atoms --unselect-atom-by-element 1 --undo --redo -r], 0, [stdout], [stderr])
100AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomByElement/post/test-H_present.xyz], 0, [ignore], [ignore])
101
102file=test-Be_present.xyz
103AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomByElement/pre/test.xyz $file], 0)
104AT_CHECK([chmod u+w $file], 0)
105AT_CHECK([../../molecuilder -i $file -v 3 --select-all-atoms --unselect-atom-by-element 4 --undo --redo -r], 0, [stdout], [stderr])
106AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomByElement/post/test-Be_present.xyz], 0, [ignore], [ignore])
107
108AT_CLEANUP
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