source: tests/regression/Selection/Molecules/MoleculeById/testsuite-selection-molecule-by-id.at@ 7c958e

Action_Thermostats Add_AtomRandomPerturbation Add_FitFragmentPartialChargesAction Add_RotateAroundBondAction Add_SelectAtomByNameAction Added_ParseSaveFragmentResults AddingActions_SaveParseParticleParameters Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_ParticleName_to_Atom Adding_StructOpt_integration_tests AtomFragments Automaking_mpqc_open AutomationFragmentation_failures Candidate_v1.5.4 Candidate_v1.6.0 Candidate_v1.6.1 ChangeBugEmailaddress ChangingTestPorts ChemicalSpaceEvaluator CombiningParticlePotentialParsing Combining_Subpackages Debian_Package_split Debian_package_split_molecuildergui_only Disabling_MemDebug Docu_Python_wait EmpiricalPotential_contain_HomologyGraph EmpiricalPotential_contain_HomologyGraph_documentation Enable_parallel_make_install Enhance_userguide Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Example_ManyWaysToTranslateAtom Exclude_Hydrogens_annealWithBondGraph FitPartialCharges_GlobalError Fix_BoundInBox_CenterInBox_MoleculeActions Fix_ChargeSampling_PBC Fix_ChronosMutex Fix_FitPartialCharges Fix_FitPotential_needs_atomicnumbers Fix_ForceAnnealing Fix_IndependentFragmentGrids Fix_ParseParticles Fix_ParseParticles_split_forward_backward_Actions Fix_PopActions Fix_QtFragmentList_sorted_selection Fix_Restrictedkeyset_FragmentMolecule Fix_StatusMsg Fix_StepWorldTime_single_argument Fix_Verbose_Codepatterns Fix_fitting_potentials Fixes ForceAnnealing_goodresults ForceAnnealing_oldresults ForceAnnealing_tocheck ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion FragmentAction_writes_AtomFragments FragmentMolecule_checks_bonddegrees GeometryObjects Gui_Fixes Gui_displays_atomic_force_velocity ImplicitCharges IndependentFragmentGrids IndependentFragmentGrids_IndividualZeroInstances IndependentFragmentGrids_IntegrationTest IndependentFragmentGrids_Sole_NN_Calculation JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool JobMarket_unresolvable_hostname_fix MoreRobust_FragmentAutomation ODR_violation_mpqc_open PartialCharges_OrthogonalSummation PdbParser_setsAtomName PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks Rewrite_FitPartialCharges RotateToPrincipalAxisSystem_UndoRedo SaturateAtoms_findBestMatching SaturateAtoms_singleDegree StoppableMakroAction Subpackage_CodePatterns Subpackage_JobMarket Subpackage_LinearAlgebra Subpackage_levmar Subpackage_mpqc_open Subpackage_vmg Switchable_LogView ThirdParty_MPQC_rebuilt_buildsystem TrajectoryDependenant_MaxOrder TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps TremoloParser_setsAtomName Ubuntu_1604_changes stable
Last change on this file since 7c958e was 7c958e, checked in by Frederik Heber <heber@…>, 14 years ago

Removed CheckCommand.sh in Selection/Molecules.

  • multiple inclusion is currently not handled by autoconf in test part.
  • Property mode set to 100644
File size: 3.3 KB
Line 
1### 4. (un)select molecules by id
2
3
4AT_SETUP([Selection - Molecule by id])
5AT_KEYWORDS([selection,molecule])
6
7regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeById"
8srcfile=box.xyz
9testfile=test.xyz
10targetfile=water_id4.xyz
11AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
12AT_CHECK([../../molecuilder -i $testfile -I --select-molecule-by-id 4 -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 - Molecule by id with Undo])
19AT_KEYWORDS([selection,molecule])
20
21regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeById"
22srcfile=box.xyz
23testfile=test.xyz
24targetfile=empty.xyz
25AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
26AT_CHECK([../../molecuilder -i $testfile -I --select-molecule-by-id 4 --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 - Molecule by id with Redo])
33AT_KEYWORDS([selection,molecule])
34
35regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeById"
36srcfile=box.xyz
37testfile=test.xyz
38targetfile=water_id4.xyz
39AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
40AT_CHECK([../../molecuilder -i $testfile -I --select-molecule-by-id 4 --undo --redo -s $targetfile], 0, [stdout], [stderr])
41AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
42
43AT_CLEANUP
44
45
46AT_SETUP([Unselection - Molecule by id])
47AT_KEYWORDS([selection,molecule])
48
49regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeById"
50srcfile=box.xyz
51testfile=test.xyz
52targetfile=id4_missing.xyz
53AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
54AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecule-by-id 4 -s $targetfile], 0, [stdout], [stderr])
55AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
56
57AT_CLEANUP
58
59
60AT_SETUP([Unselection - Molecule by id with Undo])
61AT_KEYWORDS([selection,molecule])
62
63regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeById"
64srcfile=box.xyz
65testfile=test.xyz
66targetfile=box.xyz
67AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
68AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecule-by-id 4 --undo -s $targetfile], 0, [stdout], [stderr])
69AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
70
71AT_CLEANUP
72
73
74AT_SETUP([Unselection - Molecule by id with Redo])
75AT_KEYWORDS([selection,molecule])
76
77regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeById"
78srcfile=box.xyz
79testfile=test.xyz
80targetfile=id4_missing.xyz
81AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
82AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecule-by-id 4 --undo --redo -s $targetfile], 0, [stdout], [stderr])
83AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
84
85AT_CLEANUP
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