source: tests/regression/Selection/Molecules/testsuite-selection-molecules-of-atoms.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: 1.6 KB
Line 
1### 6. (un)select molecule from atom selection
2
3AT_SETUP([Selection - Molecules by atom selection])
4AT_KEYWORDS([selection,molecule])
5# some variables before
6srcpath="Selection/Molecules/6"
7srcfile=box.xyz
8m4_include(CheckCommand.sh)
9# the tests
10check_command_output $srcpath $srcfile "water.xyz" "-I --select-atom-by-id 0 --select-atoms-molecules -s water.xyz"
11mv water.xyz water_a.xyz
12check_command_output $srcpath $srcfile "empty.xyz" "-I --select-atom-by-id 0 --select-atoms-molecules --undo -s empty.xyz"
13check_command_output $srcpath $srcfile "water.xyz" "-I --select-atom-by-id 0 --select-atoms-molecules --undo --redo -s water.xyz"
14mv water.xyz water_b.xyz
15AT_CHECK([diff -I '.*Created by molecuilder.*' water_a.xyz water_b.xyz], 0, [ignore], [ignore])
16AT_CLEANUP
17
18AT_SETUP([Unselection - Molecules by atom selection])
19AT_KEYWORDS([selection,molecule])
20# some variables before
21srcpath="Selection/Molecules/6"
22srcfile=box.xyz
23m4_include(CheckCommand.sh)
24# the tests
25check_command_output $srcpath $srcfile "water_missing.xyz" "-I --select-all-molecules --select-atom-by-id 0 --unselect-atoms-molecules -s water_missing.xyz"
26mv water_missing.xyz water_missing_a.xyz
27check_command_output $srcpath $srcfile "box.xyz" "-I --select-all-molecules --select-atom-by-id 0 --unselect-atoms-molecules --undo -s box.xyz"
28check_command_output $srcpath $srcfile "water_missing.xyz" "-I --select-all-molecules --select-atom-by-id 0 --unselect-atoms-molecules --undo --redo -s water_missing.xyz"
29mv water_missing.xyz water_missing_b.xyz
30AT_CHECK([diff -I '.*Created by molecuilder.*' water_missing_a.xyz water_missing_b.xyz], 0, [ignore], [ignore])
31AT_CLEANUP
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