source: tests/regression/Selection/Atoms/AtomByElement/testsuite-selection-select-atoms-by-element.at@ 4a4f3d

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 4a4f3d was e611dc, checked in by Frederik Heber <heber@…>, 14 years ago

FIX: AT_KEYWORDS requires _space_-separated list of keywords.
  • Property mode set to 100644
File size: 3.0 KB
RevLine 
[f2872a]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])
[e611dc]5AT_KEYWORDS([selection atom element select-atom-by-element])
[f2872a]6
7file=test-H_missing.xyz
[7db9bd]8AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByElement/pre/test.xyz $file], 0)
[f2872a]9AT_CHECK([chmod u+w $file], 0)
10AT_CHECK([../../molecuilder -i $file -v 3 --select-atom-by-element 1 -r], 0, [stdout], [stderr])
[7db9bd]11AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByElement/post/test-H_missing.xyz], 0, [ignore], [ignore])
[f2872a]12
13file=test-Be_missing.xyz
[7db9bd]14AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByElement/pre/test.xyz $file], 0)
[f2872a]15AT_CHECK([chmod u+w $file], 0)
16AT_CHECK([../../molecuilder -i $file -v 3 --select-atom-by-element 4 -r], 0, [stdout], [stderr])
[7db9bd]17AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByElement/post/test-Be_missing.xyz], 0, [ignore], [ignore])
[f2872a]18
19AT_CLEANUP
20
21
22AT_SETUP([Selection - All atoms with specific element by symbol with Undo])
[e611dc]23AT_KEYWORDS([selection atom element select-atom-by-element undo])
[f2872a]24
25file=test.xyz
[7db9bd]26AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByElement/pre/test.xyz $file], 0)
[f2872a]27AT_CHECK([chmod u+w $file], 0)
28AT_CHECK([../../molecuilder -i $file -v 3 --select-atom-by-element 1 --undo -r], 0, [stdout], [stderr])
[7db9bd]29AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByElement/post/test.xyz], 0, [ignore], [ignore])
[f2872a]30
31file=test.xyz
[7db9bd]32AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByElement/pre/test.xyz $file], 0)
[f2872a]33AT_CHECK([chmod u+w $file], 0)
34AT_CHECK([../../molecuilder -i $file -v 3 --select-atom-by-element 4 --undo -r], 0, [stdout], [stderr])
[7db9bd]35AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByElement/post/test.xyz], 0, [ignore], [ignore])
[f2872a]36
37AT_CLEANUP
38
39AT_SETUP([Selection - All atoms with specific element by symbol with Redo])
[e611dc]40AT_KEYWORDS([selection atom element select-atom-by-element redo])
[f2872a]41
42file=test-H_missing.xyz
[7db9bd]43AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByElement/pre/test.xyz $file], 0)
[f2872a]44AT_CHECK([chmod u+w $file], 0)
45AT_CHECK([../../molecuilder -i $file -v 3 --select-atom-by-element 1 --undo --redo -r], 0, [stdout], [stderr])
[7db9bd]46AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByElement/post/test-H_missing.xyz], 0, [ignore], [ignore])
[f2872a]47
48file=test-Be_missing.xyz
[7db9bd]49AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByElement/pre/test.xyz $file], 0)
[f2872a]50AT_CHECK([chmod u+w $file], 0)
51AT_CHECK([../../molecuilder -i $file -v 3 --select-atom-by-element 4 --undo --redo -r], 0, [stdout], [stderr])
[7db9bd]52AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByElement/post/test-Be_missing.xyz], 0, [ignore], [ignore])
[f2872a]53
54AT_CLEANUP
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