source: tests/regression/Selection/Molecules/MoleculeOfAtom/testsuite-selection-select-atoms-molecules.at@ 8ea3e7

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 8ea3e7 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: 1.8 KB
Line 
1### 6. (un)select molecule from atom selection
2
3AT_SETUP([Selection - Molecules by atom selection])
4AT_KEYWORDS([selection molecule select-atoms-molecules])
5
6regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeOfAtom"
7srcfile=box.xyz
8testfile=test.xyz
9targetfile=water.xyz
10AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
11AT_CHECK([../../molecuilder -i $testfile -I --select-atom-by-id 0 --select-atoms-molecules -s $targetfile], 0, [stdout], [stderr])
12AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
13
14AT_CLEANUP
15
16
17AT_SETUP([Selection - Molecules by atom selection with Undo])
18AT_KEYWORDS([selection molecule select-atoms-molecules undo])
19
20regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeOfAtom"
21srcfile=box.xyz
22testfile=test.xyz
23targetfile=empty.xyz
24AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
25AT_CHECK([../../molecuilder -i $testfile -I --select-atom-by-id 0 --select-atoms-molecules --undo -s $targetfile], 0, [stdout], [stderr])
26AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
27
28AT_CLEANUP
29
30
31AT_SETUP([Selection - Molecules by atom selection with Redo])
32AT_KEYWORDS([selection molecule select-atoms-molecules redo])
33
34regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeOfAtom"
35srcfile=box.xyz
36testfile=test.xyz
37targetfile=water.xyz
38AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
39AT_CHECK([../../molecuilder -i $testfile -I --select-atom-by-id 0 --select-atoms-molecules --undo --redo -s $targetfile], 0, [stdout], [stderr])
40AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
41
42AT_CLEANUP
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