source: tests/regression/Selection/Molecules/InvertMolecules/testsuite-selection-invert-molecules.at@ 4a4f3d

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Last change on this file since 4a4f3d was ebc499, checked in by Frederik Heber <heber@…>, 14 years ago

Added InvertMoleculesAction and InvertAtomsAction.

  • World has two new functions invertAtomSelection() and ..MoleculeSelection().
  • these actions are needed to get some of the boolean operations working that are possible inside the code but not outside. Concatenated selections are on the command-line always combined as OR and never as AND, via an invertion operation, we may combine these into an effective AND combination.
  • also added regression tests Selection/Atoms/InvertAtoms and Selection/ Molecules/InvertMolecules.
  • Property mode set to 100644
File size: 1.7 KB
RevLine 
[ebc499]1### 1. invert molecules
2
3
4AT_SETUP([Selection - Invert Molecules])
5AT_KEYWORDS([selection molecule invert-molecules])
6
7regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/InvertMolecules"
8srcfile=box.xyz
9testfile=test.xyz
10targetfile=mol0_missing.xyz
11AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
12AT_CHECK([../../molecuilder -i $testfile -I --select-molecule-by-id 0 --invert-molecules -s $targetfile], 0, [stdout], [stderr])
13AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
14
15AT_CLEANUP
16
17
18AT_SETUP([Selection - Invert Molecules with Undo])
19AT_KEYWORDS([selection molecule invert-molecules undo])
20
21regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/InvertMolecules"
22srcfile=box.xyz
23testfile=test.xyz
24targetfile=mol0_present.xyz
25AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
26AT_CHECK([../../molecuilder -i $testfile -I --select-molecule-by-id 0 --invert-molecules --undo -s $targetfile], 0, [stdout], [stderr])
27AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
28
29AT_CLEANUP
30
31
32AT_SETUP([Selection - Invert Molecules with Redo])
33AT_KEYWORDS([selection molecule invert-molecules redo])
34
35regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/InvertMolecules"
36srcfile=box.xyz
37testfile=test.xyz
38targetfile=mol0_missing.xyz
39AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
40AT_CHECK([../../molecuilder -i $testfile -I --select-molecule-by-id 0 --invert-molecules --undo --redo -s $targetfile], 0, [stdout], [stderr])
41AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
42
43AT_CLEANUP
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