source: tests/regression/Selection/Atoms/AllAtoms/testsuite-selection-all-atoms.at@ 23b0c2

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 23b0c2 was 23b0c2, checked in by Frederik Heber <heber@…>, 14 years ago

Restructured test*.at files: 3-step-rule.

  • three-step rule: setup, test, cleanup is now each separated by empty line.
  • test file name is (most of the time) placed into variable $file.
  • Property mode set to 100644
File size: 2.6 KB
RevLine 
[512f85]1### 1. (un)select all atoms
2
3AT_SETUP([Selection - All Atoms])
4AT_KEYWORDS([selection])
[23b0c2]5
6file=allatoms.xyz
7AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtoms/pre/box.xyz $file], 0)
8AT_CHECK([chmod u+w $file], 0)
9AT_CHECK([../../molecuilder -i $file -v 3 --select-all-atoms -r], 0, [stdout], [stderr])
10AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtoms/post/allatoms.xyz], 0, [ignore], [ignore])
11
12file=allatoms.xyz
13AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtoms/pre/box.xyz $file], 0)
14AT_CHECK([chmod u+w $file], 0)
15AT_CHECK([../../molecuilder -i $file -v 3 --select-all-atoms --undo -r], 0, [stdout], [stderr])
16AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtoms/post/box.xyz], 0, [ignore], [ignore])
17
18file=allatoms.xyz
19AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtoms/pre/box.xyz $file], 0)
20AT_CHECK([chmod u+w $file], 0)
21AT_CHECK([../../molecuilder -i $file -v 3 --select-all-atoms --undo --redo -r], 0, [stdout], [stderr])
22AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtoms/post/allatoms.xyz], 0, [ignore], [ignore])
23
[512f85]24AT_CLEANUP
25
[23b0c2]26
[512f85]27AT_SETUP([Unselection - All Atoms])
28AT_KEYWORDS([selection])
[23b0c2]29
30file=box.xyz
31AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtoms/pre/box.xyz $file], 0)
32AT_CHECK([chmod u+w $file], 0)
33AT_CHECK([../../molecuilder -i $file -v 3 --select-atom-by-id 0 --unselect-all-atoms -r], 0, [stdout], [stderr])
34AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtoms/post/box.xyz], 0, [ignore], [ignore])
35
36file=id0_missing.xyz
37AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtoms/pre/box.xyz $file], 0)
38AT_CHECK([chmod u+w $file], 0)
39AT_CHECK([../../molecuilder -i $file -v 3 --select-atom-by-id 0 --unselect-all-atoms --undo -r], 0, [stdout], [stderr])
40AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtoms/post/id0_missing.xyz], 0, [ignore], [ignore])
41
42file=box.xyz
[b9bfa6]43AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtoms/pre/box.xyz .], 0)
[23b0c2]44AT_CHECK([chmod u+w $file], 0)
45AT_CHECK([../../molecuilder -i $file -v 3 --select-atom-by-id 0 --unselect-all-atoms --undo --redo -r], 0, [stdout], [stderr])
46AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtoms/post/box.xyz], 0, [ignore], [ignore])
47
[512f85]48AT_CLEANUP
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