Changeset e611dc for tests/regression/Selection/Molecules
- Timestamp:
- Oct 10, 2011, 2:27:05 PM (14 years ago)
- Branches:
- 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
- Children:
- c1db05
- Parents:
- 6bc86c
- git-author:
- Frederik Heber <heber@…> (09/05/11 17:31:55)
- git-committer:
- Frederik Heber <heber@…> (10/10/11 14:27:05)
- Location:
- tests/regression/Selection/Molecules
- Files:
-
- 15 edited
Legend:
- Unmodified
- Added
- Removed
-
tests/regression/Selection/Molecules/AllMolecules/testsuite-selection-select-all-molecules.at
r6bc86c re611dc 3 3 4 4 AT_SETUP([Selection - All Molecules]) 5 AT_KEYWORDS([selection ,molecule,select-all-molecules])5 AT_KEYWORDS([selection molecule select-all-molecules]) 6 6 7 7 regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/AllMolecules" … … 17 17 18 18 AT_SETUP([Selection - All Molecules with Undo]) 19 AT_KEYWORDS([selection ,molecule,select-all-molecules,undo])19 AT_KEYWORDS([selection molecule select-all-molecules undo]) 20 20 21 21 regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/AllMolecules" … … 31 31 32 32 AT_SETUP([Selection - All Molecules with Redo]) 33 AT_KEYWORDS([selection ,molecule,select-all-molecules,redo])33 AT_KEYWORDS([selection molecule select-all-molecules redo]) 34 34 35 35 regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/AllMolecules" -
tests/regression/Selection/Molecules/AllMolecules/testsuite-selection-unselect-all-molecules.at
r6bc86c re611dc 3 3 4 4 AT_SETUP([Unselection - All Molecules]) 5 AT_KEYWORDS([unselection ,molecule,unselect-all-molecules])5 AT_KEYWORDS([unselection molecule unselect-all-molecules]) 6 6 7 7 regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/AllMolecules" … … 17 17 18 18 AT_SETUP([Unselection - All Molecules with Undo]) 19 AT_KEYWORDS([unselection ,molecule,unselect-all-molecules,undo])19 AT_KEYWORDS([unselection molecule unselect-all-molecules undo]) 20 20 21 21 regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/AllMolecules" … … 31 31 32 32 AT_SETUP([Unselection - All Molecules with Redo]) 33 AT_KEYWORDS([unselection ,molecule,unselect-all-molecules,redo])33 AT_KEYWORDS([unselection molecule unselect-all-molecules redo]) 34 34 35 35 regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/AllMolecules" -
tests/regression/Selection/Molecules/ClearMolecules/testsuite-selection-clear-molecules.at
r6bc86c re611dc 3 3 4 4 AT_SETUP([Selection - Clear molecule selection]) 5 AT_KEYWORDS([selection ,molecule,clear-molecule-selection])5 AT_KEYWORDS([selection molecule clear-molecule-selection]) 6 6 7 7 regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/ClearMolecules" … … 17 17 18 18 AT_SETUP([Selection - Clear molecule selection with Undo]) 19 AT_KEYWORDS([selection ,molecule,clear-molecule-selection,undo])19 AT_KEYWORDS([selection molecule clear-molecule-selection undo]) 20 20 21 21 regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/ClearMolecules" … … 31 31 32 32 AT_SETUP([Selection - Clear molecule selection with Redo]) 33 AT_KEYWORDS([selection ,molecule,clear-molecule-selection,redo])33 AT_KEYWORDS([selection molecule clear-molecule-selection redo]) 34 34 35 35 regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/ClearMolecules" -
tests/regression/Selection/Molecules/MoleculeByFormula/testsuite-selection-select-molecules-by-formula.at
r6bc86c re611dc 3 3 4 4 AT_SETUP([Selection - Molecule by formula]) 5 AT_KEYWORDS([selection ,molecule,select-molecules-by-formula])5 AT_KEYWORDS([selection molecule select-molecules-by-formula]) 6 6 7 7 regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByFormula" … … 33 33 34 34 AT_SETUP([Selection - Molecule by formula with Undo]) 35 AT_KEYWORDS([selection ,molecule,select-molecules-by-formula,undo])35 AT_KEYWORDS([selection molecule select-molecules-by-formula undo]) 36 36 37 37 regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByFormula" … … 63 63 64 64 AT_SETUP([Selection - Molecule by formula with Redo]) 65 AT_KEYWORDS([selection ,molecule,select-molecules-by-formula,redo])65 AT_KEYWORDS([selection molecule select-molecules-by-formula redo]) 66 66 67 67 regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByFormula" -
tests/regression/Selection/Molecules/MoleculeByFormula/testsuite-selection-unselect-molecules-by-formula.at
r6bc86c re611dc 3 3 4 4 AT_SETUP([Unselection - Molecule by formula]) 5 AT_KEYWORDS([unselection ,molecule,unselect-molecules-by-formula])5 AT_KEYWORDS([unselection molecule unselect-molecules-by-formula]) 6 6 7 7 regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByFormula" … … 33 33 34 34 AT_SETUP([Unselection - Molecule by formula with Undo]) 35 AT_KEYWORDS([unselection ,molecule,unselect-molecules-by-formula,undo])35 AT_KEYWORDS([unselection molecule unselect-molecules-by-formula undo]) 36 36 37 37 regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByFormula" … … 63 63 64 64 AT_SETUP([Unselection - Molecule by formula with Redo]) 65 AT_KEYWORDS([unselection ,molecule,unselect-molecules-by-formula,redo])65 AT_KEYWORDS([unselection molecule unselect-molecules-by-formula redo]) 66 66 67 67 regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByFormula" -
tests/regression/Selection/Molecules/MoleculeById/testsuite-selection-select-molecule-by-id.at
r6bc86c re611dc 3 3 4 4 AT_SETUP([Selection - Molecule by id]) 5 AT_KEYWORDS([selection ,molecule,select-molecule-by-id])5 AT_KEYWORDS([selection molecule select-molecule-by-id]) 6 6 7 7 regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeById" … … 17 17 18 18 AT_SETUP([Selection - Molecule by id with Undo]) 19 AT_KEYWORDS([selection ,molecule,select-molecule-by-id,undo])19 AT_KEYWORDS([selection molecule select-molecule-by-id undo]) 20 20 21 21 regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeById" … … 31 31 32 32 AT_SETUP([Selection - Molecule by id with Redo]) 33 AT_KEYWORDS([selection ,molecule,select-molecule-by-id,redo])33 AT_KEYWORDS([selection molecule select-molecule-by-id redo]) 34 34 35 35 regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeById" -
tests/regression/Selection/Molecules/MoleculeById/testsuite-selection-unselect-molecule-by-id.at
r6bc86c re611dc 3 3 4 4 AT_SETUP([Unselection - Molecule by id]) 5 AT_KEYWORDS([unselection ,molecule,unselect-molecule-by-id])5 AT_KEYWORDS([unselection molecule unselect-molecule-by-id]) 6 6 7 7 regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeById" … … 17 17 18 18 AT_SETUP([Unselection - Molecule by id with Undo]) 19 AT_KEYWORDS([unselection ,molecule,unselect-molecule-by-id,undo])19 AT_KEYWORDS([unselection molecule unselect-molecule-by-id undo]) 20 20 21 21 regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeById" … … 31 31 32 32 AT_SETUP([Unselection - Molecule by id with Redo]) 33 AT_KEYWORDS([unselection ,molecule,unselect-molecule-by-id,redo])33 AT_KEYWORDS([unselection molecule unselect-molecule-by-id redo]) 34 34 35 35 regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeById" -
tests/regression/Selection/Molecules/MoleculeByName/testsuite-selection-select-molecules-by-name.at
r6bc86c re611dc 2 2 3 3 AT_SETUP([Selection - Molecules by name]) 4 AT_KEYWORDS([selection ,molecule,select-molecules-by-name])4 AT_KEYWORDS([selection molecule select-molecules-by-name]) 5 5 6 6 regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByName" … … 16 16 17 17 AT_SETUP([Selection - Molecules by name with Undo]) 18 AT_KEYWORDS([selection ,molecule,select-molecules-by-name,undo])18 AT_KEYWORDS([selection molecule select-molecules-by-name undo]) 19 19 20 20 regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByName" … … 30 30 31 31 AT_SETUP([Selection - Molecules by name with Redo]) 32 AT_KEYWORDS([selection ,molecule,select-molecules-by-name,redo])32 AT_KEYWORDS([selection molecule select-molecules-by-name redo]) 33 33 34 34 regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByName" -
tests/regression/Selection/Molecules/MoleculeByName/testsuite-selection-unselect-molecules-by-name.at
r6bc86c re611dc 3 3 4 4 AT_SETUP([Unselection - Molecules by name]) 5 AT_KEYWORDS([unselection ,molecule,unselect-molecules-by-name])5 AT_KEYWORDS([unselection molecule unselect-molecules-by-name]) 6 6 7 7 regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByName" … … 17 17 18 18 AT_SETUP([Unselection - Molecules by name with Undo]) 19 AT_KEYWORDS([unselection ,molecule,unselect-molecules-by-name,undo])19 AT_KEYWORDS([unselection molecule unselect-molecules-by-name undo]) 20 20 21 21 regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByName" … … 31 31 32 32 AT_SETUP([Unselection - Molecules by name with Redo]) 33 AT_KEYWORDS([unselection ,molecule,unselect-molecules-by-name,redo])33 AT_KEYWORDS([unselection molecule unselect-molecules-by-name redo]) 34 34 35 35 regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByName" -
tests/regression/Selection/Molecules/MoleculeByOrder/testsuite-selection-select-molecule-by-order-backward.at
r6bc86c re611dc 3 3 4 4 AT_SETUP([Selection - Molecule by order, backward]) 5 AT_KEYWORDS([selection ,molecule,select-molecule-by-order])5 AT_KEYWORDS([selection molecule select-molecule-by-order]) 6 6 7 7 regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByOrder" … … 25 25 26 26 AT_SETUP([Selection - Molecule by order, backward with Undo]) 27 AT_KEYWORDS([selection ,molecule,select-molecule-by-order,undo])27 AT_KEYWORDS([selection molecule select-molecule-by-order undo]) 28 28 29 29 regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByOrder" … … 47 47 48 48 AT_SETUP([Selection - Molecule by order, backward with Redo]) 49 AT_KEYWORDS([selection ,molecule,select-molecule-by-order,redo])49 AT_KEYWORDS([selection molecule select-molecule-by-order redo]) 50 50 51 51 regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByOrder" -
tests/regression/Selection/Molecules/MoleculeByOrder/testsuite-selection-select-molecule-by-order-forward.at
r6bc86c re611dc 3 3 4 4 AT_SETUP([Selection - Molecule by order, forward]) 5 AT_KEYWORDS([selection ,molecule,select-molecule-by-order])5 AT_KEYWORDS([selection molecule select-molecule-by-order]) 6 6 7 7 regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByOrder" … … 25 25 26 26 AT_SETUP([Selection - Molecule by order, forward with Undo]) 27 AT_KEYWORDS([selection ,molecule,select-molecule-by-order,undo])27 AT_KEYWORDS([selection molecule select-molecule-by-order undo]) 28 28 29 29 regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByOrder" … … 47 47 48 48 AT_SETUP([Selection - Molecule by order, forward with Redo]) 49 AT_KEYWORDS([selection ,molecule,select-molecule-by-order,redo])49 AT_KEYWORDS([selection molecule select-molecule-by-order redo]) 50 50 51 51 regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByOrder" -
tests/regression/Selection/Molecules/MoleculeByOrder/testsuite-selection-unselect-molecule-by-order-backward.at
r6bc86c re611dc 3 3 4 4 AT_SETUP([Unselection - Molecule by order, backward]) 5 AT_KEYWORDS([unselection ,molecule,unselect-molecule-by-order])5 AT_KEYWORDS([unselection molecule unselect-molecule-by-order]) 6 6 7 7 regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByOrder" … … 25 25 26 26 AT_SETUP([Unselection - Molecule by order, backward with Undo]) 27 AT_KEYWORDS([unselection ,molecule,unselect-molecule-by-order,undo])27 AT_KEYWORDS([unselection molecule unselect-molecule-by-order undo]) 28 28 29 29 regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByOrder" … … 47 47 48 48 AT_SETUP([Unselection - Molecule by order, backward with Redo]) 49 AT_KEYWORDS([unselection ,molecule,unselect-molecule-by-order,redo])49 AT_KEYWORDS([unselection molecule unselect-molecule-by-order redo]) 50 50 51 51 regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByOrder" -
tests/regression/Selection/Molecules/MoleculeByOrder/testsuite-selection-unselect-molecule-by-order-forward.at
r6bc86c re611dc 3 3 4 4 AT_SETUP([Unselection - Molecule by order, forward]) 5 AT_KEYWORDS([unselection ,molecule,unselect-molecule-by-order])5 AT_KEYWORDS([unselection molecule unselect-molecule-by-order]) 6 6 7 7 regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByOrder" … … 25 25 26 26 AT_SETUP([Unselection - Molecule by order, forward with Undo]) 27 AT_KEYWORDS([unselection ,molecule,unselect-molecule-by-order,undo])27 AT_KEYWORDS([unselection molecule unselect-molecule-by-order undo]) 28 28 29 29 regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByOrder" … … 47 47 48 48 AT_SETUP([Unselection - Molecule by order, forward with Redo]) 49 AT_KEYWORDS([unselection ,molecule,unselect-molecule-by-order,redo])49 AT_KEYWORDS([unselection molecule unselect-molecule-by-order redo]) 50 50 51 51 regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByOrder" -
tests/regression/Selection/Molecules/MoleculeOfAtom/testsuite-selection-select-atoms-molecules.at
r6bc86c re611dc 2 2 3 3 AT_SETUP([Selection - Molecules by atom selection]) 4 AT_KEYWORDS([selection ,molecule,select-atoms-molecules])4 AT_KEYWORDS([selection molecule select-atoms-molecules]) 5 5 6 6 regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeOfAtom" … … 16 16 17 17 AT_SETUP([Selection - Molecules by atom selection with Undo]) 18 AT_KEYWORDS([selection ,molecule,select-atoms-molecules,undo])18 AT_KEYWORDS([selection molecule select-atoms-molecules undo]) 19 19 20 20 regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeOfAtom" … … 30 30 31 31 AT_SETUP([Selection - Molecules by atom selection with Redo]) 32 AT_KEYWORDS([selection ,molecule,select-atoms-molecules,redo])32 AT_KEYWORDS([selection molecule select-atoms-molecules redo]) 33 33 34 34 regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeOfAtom" -
tests/regression/Selection/Molecules/MoleculeOfAtom/testsuite-selection-unselect-atoms-molecules.at
r6bc86c re611dc 3 3 4 4 AT_SETUP([Unselection - Molecules by atom selection]) 5 AT_KEYWORDS([unselection ,molecule,unselect-atoms-molecules])5 AT_KEYWORDS([unselection molecule unselect-atoms-molecules]) 6 6 7 7 regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeOfAtom" … … 17 17 18 18 AT_SETUP([Unselection - Molecules by atom selection with Undo]) 19 AT_KEYWORDS([unselection ,molecule,unselect-atoms-molecules,undo])19 AT_KEYWORDS([unselection molecule unselect-atoms-molecules undo]) 20 20 21 21 regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeOfAtom" … … 31 31 32 32 AT_SETUP([Unselection - Molecules by atom selection with Redo]) 33 AT_KEYWORDS([unselection ,molecule,unselect-atoms-molecules,redo])33 AT_KEYWORDS([unselection molecule unselect-atoms-molecules redo]) 34 34 35 35 regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeOfAtom"
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