source: tests/regression/Selection/Atoms/AtomById/testsuite-selection-unselect-atom-by-id.at@ c4cde1

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 v1.1.3
Last change on this file since c4cde1 was 7db9bd, checked in by Frederik Heber <heber@…>, 14 years ago

DISTCHECKFIX: Replaced AUTOTEST_PATH by real path (e.g. tests/regression).

  • this corrects VPATH problems with 'make distcheck'.
  • Property mode set to 100644
File size: 2.0 KB
RevLine 
[512f85]1### 6. (un)select atom by id
2
[e69c87]3
[512f85]4AT_SETUP([Unselection - atom with specific id])
[718542]5AT_KEYWORDS([unselection,id,atom,unselect-atom-by-id])
[512f85]6# go through all possible ids (0-7) and remove others
7i=0
8while test $i -lt 8; do
9 file=id${i}_present.xyz
10 # normal
[7db9bd]11 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomById/pre/test.xyz $file])
[23b0c2]12 AT_CHECK([chmod u+w $file], 0)
[512f85]13 AT_CHECK([../../molecuilder -i $file -v 3 --select-all-atoms --unselect-atom-by-id ${i} -r], [], [ignore], [ignore])
[7db9bd]14 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomById/post/id${i}_present.xyz])
[e69c87]15 ((i+=1))
16done
17AT_CLEANUP
18
19
20AT_SETUP([Unselection - atom with specific id with Undo])
[718542]21AT_KEYWORDS([unselection,id,atom,unselect-atom-by-id,undo])
[e69c87]22# go through all possible ids (0-7) and remove others
23i=0
24while test $i -lt 8; do
25 file=id${i}_present.xyz
26 # undo
[7db9bd]27 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomById/pre/test.xyz $file])
[23b0c2]28 AT_CHECK([chmod u+w $file], 0)
[512f85]29 AT_CHECK([../../molecuilder -i $file -v 3 --select-all-atoms --unselect-atom-by-id ${i} --undo -r], [], [ignore], [ignore])
[7db9bd]30 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomById/post/empty.xyz])
[e69c87]31 ((i+=1))
32done
33AT_CLEANUP
34
35
36AT_SETUP([Unselection - atom with specific id with Redo])
[718542]37AT_KEYWORDS([unselection,id,atom,unselect-atom-by-id,redo])
[e69c87]38# go through all possible ids (0-7) and remove others
39i=0
40while test $i -lt 8; do
41 file=id${i}_present.xyz
[512f85]42 # redo
[7db9bd]43 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomById/pre/test.xyz $file])
[23b0c2]44 AT_CHECK([chmod u+w $file], 0)
[512f85]45 AT_CHECK([../../molecuilder -i $file -v 3 --select-all-atoms --unselect-atom-by-id ${i} --undo --redo -r], [], [ignore], [ignore])
[7db9bd]46 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomById/post/id${i}_present.xyz])
[512f85]47 ((i+=1))
48done
49AT_CLEANUP
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