source: tests/regression/Atoms/Remove/testsuite-atoms-remove.at@ babcc1

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 babcc1 was e611dc, checked in by Frederik Heber <heber@…>, 13 years ago

FIX: AT_KEYWORDS requires _space_-separated list of keywords.
  • Property mode set to 100644
File size: 1.6 KB
RevLine 
[d445e4]1### remove atom
2
[e69c87]3AT_SETUP([Atoms - Atom removal])
[e611dc]4AT_KEYWORDS([atoms remove-atom])
[23b0c2]5
6file=test.conf
[7db9bd]7AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Atoms/Remove/pre/test.conf $file], 0)
[23b0c2]8AT_CHECK([chmod u+w $file], 0)
9AT_CHECK([../../molecuilder -i $file -o mpqc pcp xyz --select-atom-by-id 0 -r], 0, [ignore], [ignore])
[7db9bd]10AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/tests/regression/Atoms/Remove/post/test.conf], 0, [ignore], [ignore])
11AT_CHECK([file=test.in; diff $file ${abs_top_srcdir}/tests/regression/Atoms/Remove/post/test.in], 0, [ignore], [ignore])
12AT_CHECK([file=test.xyz; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Atoms/Remove/post/test.xyz], 0, [ignore], [ignore])
[23b0c2]13
[e69c87]14AT_CLEANUP
15
16
17AT_SETUP([Atoms - Atom removal with Undo])
[e611dc]18AT_KEYWORDS([atoms remove-atom undo])
[e69c87]19
[23b0c2]20file=test.conf
[7db9bd]21AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Atoms/Remove/pre/test.conf $file], 0)
[23b0c2]22AT_CHECK([chmod u+w $file], 0)
23AT_CHECK([../../molecuilder -i $file --select-atom-by-id 0 -r --undo], 0, [ignore], [ignore])
[7db9bd]24AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Atoms/Remove/pre/test.conf], 0, [ignore], [ignore])
[23b0c2]25
[e69c87]26AT_CLEANUP
27
28
29AT_SETUP([Atoms - Atom removal with Redo])
[e611dc]30AT_KEYWORDS([atoms remove-atom redo])
[e69c87]31
[23b0c2]32file=test.conf
[7db9bd]33AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Atoms/Remove/pre/test.conf $file], 0)
[23b0c2]34AT_CHECK([chmod u+w $file], 0)
35AT_CHECK([../../molecuilder -i $file --select-atom-by-id 0 -r --undo --redo], 0, [ignore], [ignore])
[7db9bd]36AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Atoms/Remove/post/test.conf], 0, [ignore], [ignore])
[23b0c2]37
[d445e4]38AT_CLEANUP
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