source: tests/regression/Selection/Molecules/MoleculeByOrder/testsuite-selection-unselect-molecule-by-order-backward.at@ 23958d

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 23958d was 23958d, checked in by Frederik Heber <heber@…>, 13 years ago

HUGE: All .def files now contain a useful paramvalids line.

  • many specific Validators have been added but have only DummyValidator funcitonality so far.
  • also some more generic (i.e. templated) validators have been added.
  • TESTFIXES: Some regression tests had to be changed because they either had initial faults or now fail due to stricter validators.
    • parser-tremolo-potentials-save: lacked .potentials file in testdir (thx validator!)
    • selection-.*.at: all stored to a targetfile more than once which is not allowed by FilePresentValidator.
  • Property mode set to 100644
File size: 3.3 KB
Line 
1### (un)select molecules by order
2
3
4AT_SETUP([Unselection - Molecule by order, backward])
5AT_KEYWORDS([unselection molecule unselect-molecule-by-order])
6
7regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByOrder"
8srcfile=twowater.xyz
9testfile=test.xyz
10targetfile=water_id1.xyz
11AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
12AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecule-by-order -2 -s $targetfile], 0, [stdout], [stderr])
13AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
14
15regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByOrder"
16srcfile=twowater.xyz
17testfile=test.xyz
18targetfile=water_id0.xyz
19AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
20AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecule-by-order -1 -s $targetfile], 0, [stdout], [stderr])
21AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
22
23AT_CLEANUP
24
25
26AT_SETUP([Unselection - Molecule by order, backward with Undo])
27AT_KEYWORDS([unselection molecule unselect-molecule-by-order undo])
28
29comparisonfile=twowater.xyz
30regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByOrder"
31srcfile=twowater.xyz
32testfile=test.xyz
33targetfile=twowater1.xyz
34AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
35AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecule-by-order -2 --undo -s $targetfile], 0, [stdout], [stderr])
36AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$comparisonfile], 0, [ignore], [ignore])
37
38regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByOrder"
39srcfile=twowater.xyz
40testfile=test.xyz
41targetfile=twowater2.xyz
42AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
43AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecule-by-order -1 --undo -s $targetfile], 0, [stdout], [stderr])
44AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$comparisonfile], 0, [ignore], [ignore])
45
46AT_CLEANUP
47
48
49AT_SETUP([Unselection - Molecule by order, backward with Redo])
50AT_KEYWORDS([unselection molecule unselect-molecule-by-order redo])
51
52regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByOrder"
53srcfile=twowater.xyz
54testfile=test.xyz
55targetfile=water_id1.xyz
56AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
57AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecule-by-order -2 --undo --redo -s $targetfile], 0, [stdout], [stderr])
58AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
59
60regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByOrder"
61srcfile=twowater.xyz
62testfile=test.xyz
63targetfile=water_id0.xyz
64AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
65AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecule-by-order -1 --undo --redo -s $targetfile], 0, [stdout], [stderr])
66AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
67
68AT_CLEANUP
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