source: tests/regression/Selection/Molecules/testsuite-selection-molecules-by-formula.at@ c77ac8

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 c77ac8 was c77ac8, checked in by Frederik Heber <heber@…>, 14 years ago

Added regression test for each SelectionAction on molecules.

  • new subfolder Selection/Molecules.
  • contains a testsuite-selection-....at per selection present.
  • extensive and very well checked tests.
  • Property mode set to 100644
File size: 3.8 KB
RevLine 
[c77ac8]1### 3. (un)select molecules by formula
2
3
4AT_SETUP([Selection - Molecules by formula])
5AT_KEYWORDS([selection,molecule])
6# some variables before
7srcpath="Selection/Molecules/3"
8srcfile=mix.xyz
9m4_include(CheckCommand.sh)
10# the tests
11check_command_output $srcpath $srcfile "water.xyz" "-I --select-molecule-by-formula H2O -s water.xyz"
12mv water.xyz water_a.xyz
13check_command_output $srcpath $srcfile "empty.xyz" "-I --select-molecule-by-formula H2O --undo -s empty.xyz"
14check_command_output $srcpath $srcfile "water.xyz" "-I --select-molecule-by-formula H2O --undo --redo -s water.xyz"
15mv water.xyz water_b.xyz
16AT_CHECK([diff -I '.*Created by molecuilder.*' water_a.xyz water_b.xyz], 0, [ignore], [ignore])
17
18check_command_output $srcpath $srcfile "ethanol.xyz" "-I --select-molecule-by-formula C2H5(OH) -s ethanol.xyz"
19mv ethanol.xyz ethanol_a.xyz
20check_command_output $srcpath $srcfile "empty.xyz" "-I --select-molecule-by-formula C2H5(OH) --undo -s empty.xyz"
21check_command_output $srcpath $srcfile "ethanol.xyz" "-I --select-molecule-by-formula C2H5(OH) --undo --redo -s ethanol.xyz"
22mv ethanol.xyz ethanol_b.xyz
23AT_CHECK([diff -I '.*Created by molecuilder.*' ethanol_a.xyz ethanol_b.xyz], 0, [ignore], [ignore])
24
25check_command_output $srcpath $srcfile "benzene.xyz" "-I --select-molecule-by-formula C6H6 -s benzene.xyz"
26mv benzene.xyz benzene_a.xyz
27check_command_output $srcpath $srcfile "empty.xyz" "-I --select-molecule-by-formula C6H6 --undo -s empty.xyz"
28check_command_output $srcpath $srcfile "benzene.xyz" "-I --select-molecule-by-formula C6H6 --undo --redo -s benzene.xyz"
29mv benzene.xyz benzene_b.xyz
30AT_CHECK([diff -I '.*Created by molecuilder.*' benzene_a.xyz benzene_b.xyz], 0, [ignore], [ignore])
31AT_CLEANUP
32
33AT_SETUP([Unselection - Molecules by formula])
34AT_KEYWORDS([selection,molecule])
35# some variables before
36srcpath="Selection/Molecules/3"
37srcfile=mix.xyz
38m4_include(CheckCommand.sh)
39# the tests
40check_command_output $srcpath $srcfile "water_missing.xyz" "-I --select-all-molecules --unselect-molecule-by-formula H2O -s water_missing.xyz"
41mv water_missing.xyz water_missing_a.xyz
42check_command_output $srcpath $srcfile "mix.xyz" "-I --select-all-molecules --unselect-molecule-by-formula H2O --undo -s mix.xyz"
43check_command_output $srcpath $srcfile "water_missing.xyz" "-I --select-all-molecules --unselect-molecule-by-formula H2O --undo --redo -s water_missing.xyz"
44mv water_missing.xyz water_missing_b.xyz
45AT_CHECK([diff -I '.*Created by molecuilder.*' water_missing_a.xyz water_missing_b.xyz], 0, [ignore], [ignore])
46
47check_command_output $srcpath $srcfile "ethanol_missing.xyz" "-I --select-all-molecules --unselect-molecule-by-formula C2H5(OH) -s ethanol_missing.xyz"
48mv ethanol_missing.xyz ethanol_missing_a.xyz
49check_command_output $srcpath $srcfile "mix.xyz" "-I --select-all-molecules --unselect-molecule-by-formula C2H5(OH) --undo -s mix.xyz"
50check_command_output $srcpath $srcfile "ethanol_missing.xyz" "-I --select-all-molecules --unselect-molecule-by-formula C2H5(OH) --undo --redo -s ethanol_missing.xyz"
51mv ethanol_missing.xyz ethanol_missing_b.xyz
52AT_CHECK([diff -I '.*Created by molecuilder.*' ethanol_missing_a.xyz ethanol_missing_b.xyz], 0, [ignore], [ignore])
53
54check_command_output $srcpath $srcfile "benzene_missing.xyz" "-I --select-all-molecules --unselect-molecule-by-formula C6H6 -s benzene_missing.xyz"
55mv benzene_missing.xyz benzene_missing_a.xyz
56check_command_output $srcpath $srcfile "mix.xyz" "-I --select-all-molecules --unselect-molecule-by-formula C6H6 --undo -s mix.xyz"
57check_command_output $srcpath $srcfile "benzene_missing.xyz" "-I --select-all-molecules --unselect-molecule-by-formula C6H6 --undo --redo -s benzene_missing.xyz"
58mv benzene_missing.xyz benzene_missing_b.xyz
59AT_CHECK([diff -I '.*Created by molecuilder.*' benzene_missing_a.xyz benzene_missing_b.xyz], 0, [ignore], [ignore])
60AT_CLEANUP
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