source: tests/regression/Selection/Molecules/MoleculeByName/testsuite-selection-molecules-by-name.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 Candidate_v1.7.0 Candidate_v1.7.1 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@…>, 15 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: 3.7 KB
Line 
1### 5. (un)select molecule by name
2
3AT_SETUP([Selection - Molecules by name])
4AT_KEYWORDS([selection,molecule])
5
6regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByName"
7srcfile=test.xyz
8testfile=test.xyz
9targetfile=water.xyz
10AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
11AT_CHECK([../../molecuilder -i $testfile -I --select-molecule-by-id 0 --change-molname \"water\" --unselect-molecule-by-id 0 --select-molecules-by-name \"water\" -s $targetfile], 0, [stdout], [stderr])
12AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
13
14AT_CLEANUP
15
16
17AT_SETUP([Selection - Molecules by name with Undo])
18AT_KEYWORDS([selection,molecule])
19
20regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByName"
21srcfile=test.xyz
22testfile=test.xyz
23targetfile=empty.xyz
24AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
25AT_CHECK([../../molecuilder -i $testfile -I --select-molecule-by-id 0 --change-molname \"water\" --unselect-molecule-by-id 0 --select-molecules-by-name \"water\" --undo -s $targetfile], 0, [stdout], [stderr])
26AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
27
28AT_CLEANUP
29
30
31AT_SETUP([Selection - Molecules by name with Redo])
32AT_KEYWORDS([selection,molecule])
33
34regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByName"
35srcfile=test.xyz
36testfile=test.xyz
37targetfile=water.xyz
38AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
39AT_CHECK([../../molecuilder -i $testfile -I --select-molecule-by-id 0 --change-molname \"water\" --unselect-molecule-by-id 0 --select-molecules-by-name \"water\" --undo --redo -s $targetfile], 0, [stdout], [stderr])
40AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
41
42AT_CLEANUP
43
44
45AT_SETUP([Unselection - Molecules by name])
46AT_KEYWORDS([selection,molecule])
47
48regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByName"
49srcfile=test.xyz
50testfile=test.xyz
51targetfile=empty.xyz
52AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
53AT_CHECK([../../molecuilder -i $testfile -I --select-molecule-by-id 0 --change-molname \"water\" --unselect-molecules-by-name \"water\" -s $targetfile], 0, [stdout], [stderr])
54AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
55
56AT_CLEANUP
57
58
59AT_SETUP([Unselection - Molecules by name with Undo])
60AT_KEYWORDS([selection,molecule])
61
62regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByName"
63srcfile=test.xyz
64testfile=test.xyz
65targetfile=water.xyz
66AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
67AT_CHECK([../../molecuilder -i $testfile -I --select-molecule-by-id 0 --change-molname \"water\" --unselect-molecules-by-name \"water\" --undo -s $targetfile], 0, [stdout], [stderr])
68AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
69
70AT_CLEANUP
71
72
73AT_SETUP([Unselection - Molecules by name with Redo])
74AT_KEYWORDS([selection,molecule])
75
76regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByName"
77srcfile=test.xyz
78testfile=test.xyz
79targetfile=empty.xyz
80AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
81AT_CHECK([../../molecuilder -i $testfile -I --select-molecule-by-id 0 --change-molname \"water\" --unselect-molecules-by-name \"water\" --undo --redo -s $targetfile], 0, [stdout], [stderr])
82AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
83
84AT_CLEANUP
Note: See TracBrowser for help on using the repository browser.