source: tests/regression/Selection/Atoms/testsuite-selection-atoms-of-molecule.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: 4.5 KB
RevLine 
[512f85]1### 4. (un)select all atoms of molecule
2
3AT_SETUP([Selection - All atoms of selected molecules])
4AT_KEYWORDS([selection])
5file=molecule1.xyz
6AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/4/pre/test.xyz $file], 0)
7AT_CHECK([../../molecuilder -i $file -v 3 -I --select-molecules-atoms 1 -r], 0, [stdout], [stderr])
8AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/4/post/$file], 0, [ignore], [ignore])
9AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/4/pre/test.xyz $file], 0)
10AT_CHECK([../../molecuilder -i $file -v 3 -I --select-molecules-atoms 1 --undo -r], 0, [stdout], [stderr])
11AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/4/pre/test.xyz], 0, [ignore], [ignore])
12AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/4/pre/test.xyz $file], 0)
13AT_CHECK([../../molecuilder -i $file -v 3 -I --select-molecules-atoms 1 --undo --redo -r], 0, [stdout], [stderr])
14AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/4/post/$file], 0, [ignore], [ignore])
15file=molecule0.xyz
16AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/4/pre/test.xyz $file], 0)
17AT_CHECK([../../molecuilder -i $file -v 3 -I --select-molecules-atoms 2 -r], 0, [stdout], [stderr])
18AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/4/post/$file], 0, [ignore], [ignore])
19AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/4/pre/test.xyz $file], 0)
20AT_CHECK([../../molecuilder -i $file -v 3 -I --select-molecules-atoms 2 --undo -r], 0, [stdout], [stderr])
21AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/4/pre/test.xyz], 0, [ignore], [ignore])
22AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/4/pre/test.xyz $file], 0)
23AT_CHECK([../../molecuilder -i $file -v 3 -I --select-molecules-atoms 2 --undo --redo -r], 0, [stdout], [stderr])
24AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/4/post/$file], 0, [ignore], [ignore])
25AT_CLEANUP
26
27AT_SETUP([Unselection - All atoms of selected molecules])
28AT_KEYWORDS([selection])
29file=molecule0.xyz
30AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/4/pre/test.xyz $file], 0)
31AT_CHECK([../../molecuilder -i $file -v 3 -I --select-all-atoms --unselect-molecules-atoms 1 -r], 0, [stdout], [stderr])
32AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/4/post/$file], 0, [ignore], [ignore])
33AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/4/pre/test.xyz $file], 0)
34AT_CHECK([../../molecuilder -i $file -v 3 -I --select-all-atoms --unselect-molecules-atoms 1 --undo -r], 0, [stdout], [stderr])
35AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/4/post/empty.xyz], 0, [ignore], [ignore])
36AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/4/pre/test.xyz $file], 0)
37AT_CHECK([../../molecuilder -i $file -v 3 -I --select-all-atoms --unselect-molecules-atoms 1 --undo --redo -r], 0, [stdout], [stderr])
38AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/4/post/$file], 0, [ignore], [ignore])
39file=molecule1.xyz
40AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/4/pre/test.xyz $file], 0)
41AT_CHECK([../../molecuilder -i $file -v 3 -I --select-all-atoms --unselect-molecules-atoms 2 -r], 0, [stdout], [stderr])
42AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/4/post/$file], 0, [ignore], [ignore])
43AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/4/pre/test.xyz $file], 0)
44AT_CHECK([../../molecuilder -i $file -v 3 -I --select-all-atoms --unselect-molecules-atoms 2 --undo -r], 0, [stdout], [stderr])
45AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/4/post/empty.xyz], 0, [ignore], [ignore])
46AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/4/pre/test.xyz $file], 0)
47AT_CHECK([../../molecuilder -i $file -v 3 -I --select-all-atoms --unselect-molecules-atoms 2 --undo --redo -r], 0, [stdout], [stderr])
48AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/4/post/$file], 0, [ignore], [ignore])
49AT_CLEANUP
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