source: tests/regression/Selection/Molecules/MoleculeByFormula/testsuite-selection-select-molecules-by-formula.at@ 5b0581

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 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 5b0581 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: 4.5 KB
Line 
1### 3. (un)select molecules by formula
2
3
4AT_SETUP([Selection - Molecule by formula])
5AT_KEYWORDS([selection molecule select-molecules-by-formula])
6
7regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByFormula"
8srcfile=mix.xyz
9testfile=test.xyz
10targetfile=water.xyz
11AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
12AT_CHECK([../../molecuilder -i $testfile -I --select-molecules-by-formula H2O -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/MoleculeByFormula"
16srcfile=mix.xyz
17testfile=test.xyz
18targetfile=ethanol.xyz
19AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
20AT_CHECK([../../molecuilder -i $testfile -I --select-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
23regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByFormula"
24srcfile=mix.xyz
25testfile=test.xyz
26targetfile=benzene.xyz
27AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
28AT_CHECK([../../molecuilder -i $testfile -I --select-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([Selection - Molecule by formula with Undo])
35AT_KEYWORDS([selection molecule select-molecules-by-formula undo])
36
37comparisonfile=empty.xyz
38regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByFormula"
39srcfile=mix.xyz
40testfile=test.xyz
41targetfile=empty1.xyz
42AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
43AT_CHECK([../../molecuilder -i $testfile -I --select-molecules-by-formula H2O --undo -s $targetfile], 0, [stdout], [stderr])
44AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$comparisonfile], 0, [ignore], [ignore])
45
46regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByFormula"
47srcfile=mix.xyz
48testfile=test.xyz
49targetfile=empty2.xyz
50AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
51AT_CHECK([../../molecuilder -i $testfile -I --select-molecules-by-formula "C2H5(OH)" --undo -s $targetfile], 0, [stdout], [stderr])
52AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$comparisonfile], 0, [ignore], [ignore])
53
54regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByFormula"
55srcfile=mix.xyz
56testfile=test.xyz
57targetfile=empty3.xyz
58AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
59AT_CHECK([../../molecuilder -i $testfile -I --select-molecules-by-formula C6H6 --undo -s $targetfile], 0, [stdout], [stderr])
60AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$comparisonfile], 0, [ignore], [ignore])
61
62AT_CLEANUP
63
64
65AT_SETUP([Selection - Molecule by formula with Redo])
66AT_KEYWORDS([selection molecule select-molecules-by-formula redo])
67
68regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByFormula"
69srcfile=mix.xyz
70testfile=test.xyz
71targetfile=water.xyz
72AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
73AT_CHECK([../../molecuilder -i $testfile -I --select-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
76regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByFormula"
77srcfile=mix.xyz
78testfile=test.xyz
79targetfile=ethanol.xyz
80AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
81AT_CHECK([../../molecuilder -i $testfile -I --select-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
84regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByFormula"
85srcfile=mix.xyz
86testfile=test.xyz
87targetfile=benzene.xyz
88AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
89AT_CHECK([../../molecuilder -i $testfile -I --select-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
92AT_CLEANUP
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