source: tests/regression/Selection/Molecules/MoleculeByFormula/testsuite-selection-unselect-molecules-by-formula.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: 4.7 KB
RevLine 
[c77ac8]1### 3. (un)select molecules by formula
2
3
[7c958e]4AT_SETUP([Unselection - Molecule by formula])
[e611dc]5AT_KEYWORDS([unselection molecule unselect-molecules-by-formula])
[7c958e]6
[7db9bd]7regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByFormula"
[7c958e]8srcfile=mix.xyz
9testfile=test.xyz
10targetfile=water_missing.xyz
11AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
12AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecules-by-formula H2O -s $targetfile], 0, [stdout], [stderr])
13AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
14
[7db9bd]15regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByFormula"
[7c958e]16srcfile=mix.xyz
17testfile=test.xyz
18targetfile=ethanol_missing.xyz
19AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
20AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecules-by-formula "C2H5(OH)" -s $targetfile], 0, [stdout], [stderr])
21AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
22
[7db9bd]23regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByFormula"
[7c958e]24srcfile=mix.xyz
25testfile=test.xyz
26targetfile=benzene_missing.xyz
27AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
28AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecules-by-formula C6H6 -s $targetfile], 0, [stdout], [stderr])
29AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
30
31AT_CLEANUP
32
33
34AT_SETUP([Unselection - Molecule by formula with Undo])
[e611dc]35AT_KEYWORDS([unselection molecule unselect-molecules-by-formula undo])
[7c958e]36
[23958d]37comparisonfile=mix.xyz
[7db9bd]38regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByFormula"
[7c958e]39srcfile=mix.xyz
40testfile=test.xyz
[23958d]41targetfile=mix1.xyz
[7c958e]42AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
43AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecules-by-formula H2O --undo -s $targetfile], 0, [stdout], [stderr])
[23958d]44AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$comparisonfile], 0, [ignore], [ignore])
[7c958e]45
[7db9bd]46regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByFormula"
[7c958e]47srcfile=mix.xyz
48testfile=test.xyz
[23958d]49targetfile=mix2.xyz
[7c958e]50AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
51AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecules-by-formula "C2H5(OH)" --undo -s $targetfile], 0, [stdout], [stderr])
[23958d]52AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$comparisonfile], 0, [ignore], [ignore])
[7c958e]53
[7db9bd]54regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByFormula"
[7c958e]55srcfile=mix.xyz
56testfile=test.xyz
[23958d]57targetfile=mix3.xyz
[7c958e]58AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
59AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecules-by-formula C6H6 --undo -s $targetfile], 0, [stdout], [stderr])
[23958d]60AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$comparisonfile], 0, [ignore], [ignore])
[7c958e]61
62AT_CLEANUP
63
64
65AT_SETUP([Unselection - Molecule by formula with Redo])
[e611dc]66AT_KEYWORDS([unselection molecule unselect-molecules-by-formula redo])
[7c958e]67
[7db9bd]68regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByFormula"
[7c958e]69srcfile=mix.xyz
70testfile=test.xyz
71targetfile=water_missing.xyz
72AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
73AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecules-by-formula H2O --undo --redo -s $targetfile], 0, [stdout], [stderr])
74AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
75
[7db9bd]76regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByFormula"
[7c958e]77srcfile=mix.xyz
78testfile=test.xyz
79targetfile=ethanol_missing.xyz
80AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
81AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecules-by-formula "C2H5(OH)" --undo --redo -s $targetfile], 0, [stdout], [stderr])
82AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
83
[7db9bd]84regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByFormula"
[7c958e]85srcfile=mix.xyz
86testfile=test.xyz
87targetfile=benzene_missing.xyz
88AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
89AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecules-by-formula C6H6 --undo --redo -s $targetfile], 0, [stdout], [stderr])
90AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
91
[c77ac8]92AT_CLEANUP
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