source: tests/regression/Selection/Molecules/MoleculeByFormula/testsuite-selection-unselect-molecules-by-formula.at@ e611dc

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 e611dc was e611dc, checked in by Frederik Heber <heber@…>, 13 years ago

FIX: AT_KEYWORDS requires _space_-separated list of keywords.
  • Property mode set to 100644
File size: 4.7 KB
Line 
1### 3. (un)select molecules by formula
2
3
4AT_SETUP([Unselection - Molecule by formula])
5AT_KEYWORDS([unselection molecule unselect-molecules-by-formula])
6
7regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByFormula"
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
15regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByFormula"
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
23regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByFormula"
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])
35AT_KEYWORDS([unselection molecule unselect-molecules-by-formula undo])
36
37regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByFormula"
38srcfile=mix.xyz
39testfile=test.xyz
40targetfile=mix.xyz
41AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
42AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecules-by-formula H2O --undo -s $targetfile], 0, [stdout], [stderr])
43AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
44
45regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByFormula"
46srcfile=mix.xyz
47testfile=test.xyz
48targetfile=mix.xyz
49AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
50AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecules-by-formula "C2H5(OH)" --undo -s $targetfile], 0, [stdout], [stderr])
51AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
52
53regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByFormula"
54srcfile=mix.xyz
55testfile=test.xyz
56targetfile=mix.xyz
57AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
58AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecules-by-formula C6H6 --undo -s $targetfile], 0, [stdout], [stderr])
59AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
60
61AT_CLEANUP
62
63
64AT_SETUP([Unselection - Molecule by formula with Redo])
65AT_KEYWORDS([unselection molecule unselect-molecules-by-formula redo])
66
67regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByFormula"
68srcfile=mix.xyz
69testfile=test.xyz
70targetfile=water_missing.xyz
71AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
72AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecules-by-formula H2O --undo --redo -s $targetfile], 0, [stdout], [stderr])
73AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
74
75regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByFormula"
76srcfile=mix.xyz
77testfile=test.xyz
78targetfile=ethanol_missing.xyz
79AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
80AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecules-by-formula "C2H5(OH)" --undo --redo -s $targetfile], 0, [stdout], [stderr])
81AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
82
83regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByFormula"
84srcfile=mix.xyz
85testfile=test.xyz
86targetfile=benzene_missing.xyz
87AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
88AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecules-by-formula C6H6 --undo --redo -s $targetfile], 0, [stdout], [stderr])
89AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
90
91AT_CLEANUP
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