source: tests/regression/Selection/Atoms/AllAtomsOfMolecule/testsuite-selection-select-all-atoms-of-molecule.at@ 7db9bd

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 7db9bd was 7db9bd, checked in by Frederik Heber <heber@…>, 13 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: 3.1 KB
Line 
1### 4. (un)select all atoms of molecule
2
3AT_SETUP([Selection - All atoms of selected molecules])
4AT_KEYWORDS([selection,select-molecules-atoms])
5
6file=molecule0.xyz
7AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AllAtomsOfMolecule/pre/test.xyz $file], 0)
8AT_CHECK([chmod u+w $file], 0)
9AT_CHECK([../../molecuilder -i $file -v 3 -I --select-molecule-by-id 1 --select-molecules-atoms -r], 0, [stdout], [stderr])
10AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AllAtomsOfMolecule/post/molecule0.xyz], 0, [ignore], [ignore])
11
12file=molecule1.xyz
13AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AllAtomsOfMolecule/pre/test.xyz $file], 0)
14AT_CHECK([chmod u+w $file], 0)
15AT_CHECK([../../molecuilder -i $file -v 3 -I --select-molecule-by-id 0 --select-molecules-atoms -r], 0, [stdout], [stderr])
16AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AllAtomsOfMolecule/post/molecule1.xyz], 0, [ignore], [ignore])
17
18AT_CLEANUP
19
20
21AT_SETUP([Selection - All atoms of selected molecules with Undo])
22AT_KEYWORDS([selection,select-molecules-atoms,undo])
23
24file=molecule0.xyz
25AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AllAtomsOfMolecule/pre/test.xyz $file], 0)
26AT_CHECK([chmod u+w $file], 0)
27AT_CHECK([../../molecuilder -i $file -v 3 -I --select-molecule-by-id 1 --select-molecules-atoms --undo -r], 0, [stdout], [stderr])
28AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AllAtomsOfMolecule/post/test.xyz], 0, [ignore], [ignore])
29
30file=molecule1.xyz
31AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AllAtomsOfMolecule/pre/test.xyz $file], 0)
32AT_CHECK([chmod u+w $file], 0)
33AT_CHECK([../../molecuilder -i $file -v 3 -I --select-molecule-by-id 0 --select-molecules-atoms --undo -r], 0, [stdout], [stderr])
34AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AllAtomsOfMolecule/post/test.xyz], 0, [ignore], [ignore])
35
36AT_CLEANUP
37
38
39AT_SETUP([Selection - All atoms of selected molecules with Redo])
40AT_KEYWORDS([selection,select-molecules-atoms,redo])
41
42file=molecule0.xyz
43AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AllAtomsOfMolecule/pre/test.xyz $file], 0)
44AT_CHECK([chmod u+w $file], 0)
45AT_CHECK([../../molecuilder -i $file -v 3 -I --select-molecule-by-id 1 --select-molecules-atoms --undo --redo -r], 0, [stdout], [stderr])
46AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AllAtomsOfMolecule/post/molecule0.xyz], 0, [ignore], [ignore])
47
48file=molecule1.xyz
49AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AllAtomsOfMolecule/pre/test.xyz $file], 0)
50AT_CHECK([chmod u+w $file], 0)
51AT_CHECK([../../molecuilder -i $file -v 3 -I --select-molecule-by-id 0 --select-molecules-atoms --undo --redo -r], 0, [stdout], [stderr])
52AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AllAtomsOfMolecule/post/molecule1.xyz], 0, [ignore], [ignore])
53
54AT_CLEANUP
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