source: tests/regression/Selection/Atoms/testsuite-selection-atoms-by-element.at@ 512f85

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 512f85 was 512f85, checked in by Frederik Heber <heber@…>, 14 years ago

Added regression test for each SelectionAction on atoms.

  • Moved testsuite-selection.at to subfolder Selection.
  • testsuite-selection.at just contains includes for each Action.
  • Therein subfolder Atoms contains:
    • testsuite-selection-....at: one for each Action.
    • all folders with pre and post files.
  • all tests include Undo/Redo and select/unselect
  • each regression file has been tested thoroughly, especially for cuboid and sphere selection.
  • Property mode set to 100644
File size: 2.6 KB
Line 
1### 5. (un)select atoms by element
2
3# select element by atomic number: 1, 4
4AT_SETUP([Selection - All atoms with specific element by atomic number])
5AT_KEYWORDS([selection,atom,element,atomic number])
6AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/5/pre/test.xyz test-H_missing.xyz], 0)
7AT_CHECK([../../molecuilder -i test-H_missing.xyz -v 3 --select-atom-by-element 1 -r], 0, [stdout], [stderr])
8AT_CHECK([file=test-H_missing.xyz; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/5/post/$file], 0, [ignore], [ignore])
9AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/5/pre/test.xyz test-Be_missing.xyz], 0)
10AT_CHECK([../../molecuilder -i test-Be_missing.xyz -v 3 --select-atom-by-element 4 -r], 0, [stdout], [stderr])
11AT_CHECK([file=test-Be_missing.xyz; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/5/post/$file], 0, [ignore], [ignore])
12AT_CLEANUP
13
14AT_SETUP([Selection - All atoms with specific element by symbol with Undo/Redo])
15AT_KEYWORDS([element,symbol])
16AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/5/pre/test.xyz test.xyz], 0)
17AT_CHECK([../../molecuilder -i test.xyz -v 3 --select-atom-by-element 1 --undo -r], 0, [stdout], [stderr])
18AT_CHECK([file=test.xyz; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/5/post/$file], 0, [ignore], [ignore])
19AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/5/pre/test.xyz test.xyz], 0)
20AT_CHECK([../../molecuilder -i test.xyz -v 3 --select-atom-by-element 4 --undo -r], 0, [stdout], [stderr])
21AT_CHECK([file=test.xyz; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/5/post/$file], 0, [ignore], [ignore])
22AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/5/pre/test.xyz test-H_missing.xyz], 0)
23AT_CHECK([../../molecuilder -i test-H_missing.xyz -v 3 --select-atom-by-element 1 --undo --redo -r], 0, [stdout], [stderr])
24AT_CHECK([file=test-H_missing.xyz; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/5/post/$file], 0, [ignore], [ignore])
25AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/5/pre/test.xyz test-Be_missing.xyz], 0)
26AT_CHECK([../../molecuilder -i test-Be_missing.xyz -v 3 --select-atom-by-element 4 --undo --redo -r], 0, [stdout], [stderr])
27AT_CHECK([file=test-Be_missing.xyz; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/5/post/$file], 0, [ignore], [ignore])
28AT_CLEANUP
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