Changeset 23b0c2 for tests/regression/Selection
- Timestamp:
- Apr 27, 2011, 8:59:00 AM (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:
- caeeb8
- Parents:
- 61749d1
- Location:
- tests/regression/Selection/Atoms
- Files:
-
- 2 added
- 7 edited
-
AllAtoms/post/box.xyz (added)
-
AllAtoms/testsuite-selection-all-atoms.at (modified) (1 diff)
-
AllAtomsOfMolecule/post/test.xyz (added)
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AllAtomsOfMolecule/testsuite-selection-all-atoms-of-molecule.at (modified) (1 diff)
-
AtomByElement/testsuite-selection-atoms-by-element.at (modified) (1 diff)
-
AtomById/testsuite-selection-atom-by-id.at (modified) (2 diffs)
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AtomsInsideCuboid/testsuite-selection-atoms-inside-cuboid.at (modified) (4 diffs)
-
AtomsInsideSphere/testsuite-selection-atoms-inside-sphere.at (modified) (3 diffs)
-
ClearAtoms/testsuite-selection-clear-atoms.at (modified) (1 diff)
Legend:
- Unmodified
- Added
- Removed
-
tests/regression/Selection/Atoms/AllAtoms/testsuite-selection-all-atoms.at
r61749d1 r23b0c2 3 3 AT_SETUP([Selection - All Atoms]) 4 4 AT_KEYWORDS([selection]) 5 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtoms/pre/box.xyz allatoms.xyz], 0) 6 AT_CHECK([../../molecuilder -i allatoms.xyz -v 3 --select-all-atoms -r], 0, [stdout], [stderr]) 7 AT_CHECK([file=allatoms.xyz; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtoms/post/$file], 0, [ignore], [ignore]) 8 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtoms/pre/box.xyz allatoms.xyz], 0) 9 AT_CHECK([../../molecuilder -i allatoms.xyz -v 3 --select-all-atoms --undo -r], 0, [stdout], [stderr]) 10 AT_CHECK([file=allatoms.xyz; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtoms/pre/box.xyz], 0, [ignore], [ignore]) 11 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtoms/pre/box.xyz allatoms.xyz], 0) 12 AT_CHECK([../../molecuilder -i allatoms.xyz -v 3 --select-all-atoms --undo --redo -r], 0, [stdout], [stderr]) 13 AT_CHECK([file=allatoms.xyz; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtoms/post/$file], 0, [ignore], [ignore]) 5 6 file=allatoms.xyz 7 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtoms/pre/box.xyz $file], 0) 8 AT_CHECK([chmod u+w $file], 0) 9 AT_CHECK([../../molecuilder -i $file -v 3 --select-all-atoms -r], 0, [stdout], [stderr]) 10 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtoms/post/allatoms.xyz], 0, [ignore], [ignore]) 11 12 file=allatoms.xyz 13 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtoms/pre/box.xyz $file], 0) 14 AT_CHECK([chmod u+w $file], 0) 15 AT_CHECK([../../molecuilder -i $file -v 3 --select-all-atoms --undo -r], 0, [stdout], [stderr]) 16 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtoms/post/box.xyz], 0, [ignore], [ignore]) 17 18 file=allatoms.xyz 19 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtoms/pre/box.xyz $file], 0) 20 AT_CHECK([chmod u+w $file], 0) 21 AT_CHECK([../../molecuilder -i $file -v 3 --select-all-atoms --undo --redo -r], 0, [stdout], [stderr]) 22 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtoms/post/allatoms.xyz], 0, [ignore], [ignore]) 23 14 24 AT_CLEANUP 25 15 26 16 27 AT_SETUP([Unselection - All Atoms]) 17 28 AT_KEYWORDS([selection]) 29 30 file=box.xyz 31 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtoms/pre/box.xyz $file], 0) 32 AT_CHECK([chmod u+w $file], 0) 33 AT_CHECK([../../molecuilder -i $file -v 3 --select-atom-by-id 0 --unselect-all-atoms -r], 0, [stdout], [stderr]) 34 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtoms/post/box.xyz], 0, [ignore], [ignore]) 35 36 file=id0_missing.xyz 37 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtoms/pre/box.xyz $file], 0) 38 AT_CHECK([chmod u+w $file], 0) 39 AT_CHECK([../../molecuilder -i $file -v 3 --select-atom-by-id 0 --unselect-all-atoms --undo -r], 0, [stdout], [stderr]) 40 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtoms/post/id0_missing.xyz], 0, [ignore], [ignore]) 41 42 file=box.xyz 18 43 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtoms/pre/box.xyz .], 0) 19 AT_CHECK([../../molecuilder -i box.xyz -v 3 --select-atom-by-id 0 --unselect-all-atoms -r], 0, [stdout], [stderr]) 20 AT_CHECK([file=box.xyz; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtoms/pre/$file], 0, [ignore], [ignore]) 21 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtoms/pre/box.xyz id0_missing.xyz], 0) 22 AT_CHECK([../../molecuilder -i id0_missing.xyz -v 3 --select-atom-by-id 0 --unselect-all-atoms --undo -r], 0, [stdout], [stderr]) 23 AT_CHECK([file=id0_missing.xyz; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtoms/post/$file], 0, [ignore], [ignore]) 24 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtoms/pre/box.xyz .], 0) 25 AT_CHECK([../../molecuilder -i box.xyz -v 3 --select-atom-by-id 0 --unselect-all-atoms --undo --redo -r], 0, [stdout], [stderr]) 26 AT_CHECK([file=box.xyz; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtoms/pre/$file], 0, [ignore], [ignore]) 44 AT_CHECK([chmod u+w $file], 0) 45 AT_CHECK([../../molecuilder -i $file -v 3 --select-atom-by-id 0 --unselect-all-atoms --undo --redo -r], 0, [stdout], [stderr]) 46 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtoms/post/box.xyz], 0, [ignore], [ignore]) 47 27 48 AT_CLEANUP -
tests/regression/Selection/Atoms/AllAtomsOfMolecule/testsuite-selection-all-atoms-of-molecule.at
r61749d1 r23b0c2 3 3 AT_SETUP([Selection - All atoms of selected molecules]) 4 4 AT_KEYWORDS([selection]) 5 5 6 file=molecule1.xyz 6 7 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtomsOfMolecule/pre/test.xyz $file], 0) 8 AT_CHECK([chmod u+w $file], 0) 7 9 AT_CHECK([../../molecuilder -i $file -v 3 -I --select-molecule-by-id 0 --select-molecules-atoms -r], 0, [stdout], [stderr]) 8 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtomsOfMolecule/post/$file], 0, [ignore], [ignore]) 10 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtomsOfMolecule/post/molecule1.xyz], 0, [ignore], [ignore]) 11 12 file=molecule1.xyz 9 13 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtomsOfMolecule/pre/test.xyz $file], 0) 14 AT_CHECK([chmod u+w $file], 0) 10 15 AT_CHECK([../../molecuilder -i $file -v 3 -I --select-molecule-by-id 0 --select-molecules-atoms --undo -r], 0, [stdout], [stderr]) 11 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtomsOfMolecule/pre/test.xyz], 0, [ignore], [ignore]) 16 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtomsOfMolecule/post/test.xyz], 0, [ignore], [ignore]) 17 18 file=molecule1.xyz 12 19 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtomsOfMolecule/pre/test.xyz $file], 0) 20 AT_CHECK([chmod u+w $file], 0) 13 21 AT_CHECK([../../molecuilder -i $file -v 3 -I --select-molecule-by-id 0 --select-molecules-atoms --undo --redo -r], 0, [stdout], [stderr]) 14 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtomsOfMolecule/post/$file], 0, [ignore], [ignore]) 22 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtomsOfMolecule/post/molecule1.xyz], 0, [ignore], [ignore]) 23 15 24 file=molecule0.xyz 16 25 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtomsOfMolecule/pre/test.xyz $file], 0) 26 AT_CHECK([chmod u+w $file], 0) 17 27 AT_CHECK([../../molecuilder -i $file -v 3 -I --select-molecule-by-id 1 --select-molecules-atoms -r], 0, [stdout], [stderr]) 18 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtomsOfMolecule/post/$file], 0, [ignore], [ignore]) 28 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtomsOfMolecule/post/molecule0.xyz], 0, [ignore], [ignore]) 29 30 file=molecule0.xyz 19 31 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtomsOfMolecule/pre/test.xyz $file], 0) 32 AT_CHECK([chmod u+w $file], 0) 20 33 AT_CHECK([../../molecuilder -i $file -v 3 -I --select-molecule-by-id 1 --select-molecules-atoms --undo -r], 0, [stdout], [stderr]) 21 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtomsOfMolecule/pre/test.xyz], 0, [ignore], [ignore]) 34 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtomsOfMolecule/post/test.xyz], 0, [ignore], [ignore]) 35 36 file=molecule0.xyz 22 37 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtomsOfMolecule/pre/test.xyz $file], 0) 38 AT_CHECK([chmod u+w $file], 0) 23 39 AT_CHECK([../../molecuilder -i $file -v 3 -I --select-molecule-by-id 1 --select-molecules-atoms --undo --redo -r], 0, [stdout], [stderr]) 24 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtomsOfMolecule/post/$file], 0, [ignore], [ignore]) 40 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtomsOfMolecule/post/molecule0.xyz], 0, [ignore], [ignore]) 41 25 42 AT_CLEANUP 43 26 44 27 45 AT_SETUP([Unselection - All atoms of selected molecules]) 28 46 AT_KEYWORDS([selection]) 47 29 48 file=molecule0.xyz 30 49 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtomsOfMolecule/pre/test.xyz $file], 0) 50 AT_CHECK([chmod u+w $file], 0) 31 51 AT_CHECK([../../molecuilder -i $file -v 3 -I --select-all-atoms --select-molecule-by-id 0 --unselect-molecules-atoms -r], 0, [stdout], [stderr]) 32 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtomsOfMolecule/post/$file], 0, [ignore], [ignore]) 52 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtomsOfMolecule/post/molecule0.xyz], 0, [ignore], [ignore]) 53 54 file=molecule0.xyz 33 55 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtomsOfMolecule/pre/test.xyz $file], 0) 56 AT_CHECK([chmod u+w $file], 0) 34 57 AT_CHECK([../../molecuilder -i $file -v 3 -I --select-all-atoms --select-molecule-by-id 0 --unselect-molecules-atoms --undo -r], 0, [stdout], [stderr]) 35 58 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtomsOfMolecule/post/empty.xyz], 0, [ignore], [ignore]) 59 60 file=molecule0.xyz 36 61 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtomsOfMolecule/pre/test.xyz $file], 0) 62 AT_CHECK([chmod u+w $file], 0) 37 63 AT_CHECK([../../molecuilder -i $file -v 3 -I --select-all-atoms --select-molecule-by-id 0 --unselect-molecules-atoms --undo --redo -r], 0, [stdout], [stderr]) 38 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtomsOfMolecule/post/$file], 0, [ignore], [ignore]) 64 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtomsOfMolecule/post/molecule0.xyz], 0, [ignore], [ignore]) 65 39 66 file=molecule1.xyz 40 67 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtomsOfMolecule/pre/test.xyz $file], 0) 68 AT_CHECK([chmod u+w $file], 0) 41 69 AT_CHECK([../../molecuilder -i $file -v 3 -I --select-all-atoms --select-molecule-by-id 1 --unselect-molecules-atoms -r], 0, [stdout], [stderr]) 42 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtomsOfMolecule/post/$file], 0, [ignore], [ignore]) 70 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtomsOfMolecule/post/molecule1.xyz], 0, [ignore], [ignore]) 71 72 file=molecule1.xyz 43 73 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtomsOfMolecule/pre/test.xyz $file], 0) 74 AT_CHECK([chmod u+w $file], 0) 44 75 AT_CHECK([../../molecuilder -i $file -v 3 -I --select-all-atoms --select-molecule-by-id 1 --unselect-molecules-atoms --undo -r], 0, [stdout], [stderr]) 45 76 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtomsOfMolecule/post/empty.xyz], 0, [ignore], [ignore]) 77 78 file=molecule1.xyz 46 79 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtomsOfMolecule/pre/test.xyz $file], 0) 80 AT_CHECK([chmod u+w $file], 0) 47 81 AT_CHECK([../../molecuilder -i $file -v 3 -I --select-all-atoms --select-molecule-by-id 1 --unselect-molecules-atoms --undo --redo -r], 0, [stdout], [stderr]) 48 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtomsOfMolecule/post/$file], 0, [ignore], [ignore]) 82 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtomsOfMolecule/post/molecule1.xyz], 0, [ignore], [ignore]) 83 49 84 AT_CLEANUP -
tests/regression/Selection/Atoms/AtomByElement/testsuite-selection-atoms-by-element.at
r61749d1 r23b0c2 4 4 AT_SETUP([Selection - All atoms with specific element by atomic number]) 5 5 AT_KEYWORDS([selection,atom,element,atomic number]) 6 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomByElement/pre/test.xyz test-H_missing.xyz], 0) 7 AT_CHECK([../../molecuilder -i test-H_missing.xyz -v 3 --select-atom-by-element 1 -r], 0, [stdout], [stderr]) 8 AT_CHECK([file=test-H_missing.xyz; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomByElement/post/$file], 0, [ignore], [ignore]) 9 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomByElement/pre/test.xyz test-Be_missing.xyz], 0) 10 AT_CHECK([../../molecuilder -i test-Be_missing.xyz -v 3 --select-atom-by-element 4 -r], 0, [stdout], [stderr]) 11 AT_CHECK([file=test-Be_missing.xyz; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomByElement/post/$file], 0, [ignore], [ignore]) 6 7 file=test-H_missing.xyz 8 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomByElement/pre/test.xyz $file], 0) 9 AT_CHECK([chmod u+w $file], 0) 10 AT_CHECK([../../molecuilder -i $file -v 3 --select-atom-by-element 1 -r], 0, [stdout], [stderr]) 11 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomByElement/post/test-H_missing.xyz], 0, [ignore], [ignore]) 12 13 file=test-Be_missing.xyz 14 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomByElement/pre/test.xyz $file], 0) 15 AT_CHECK([chmod u+w $file], 0) 16 AT_CHECK([../../molecuilder -i $file -v 3 --select-atom-by-element 4 -r], 0, [stdout], [stderr]) 17 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomByElement/post/test-Be_missing.xyz], 0, [ignore], [ignore]) 18 12 19 AT_CLEANUP 20 13 21 14 22 AT_SETUP([Selection - All atoms with specific element by symbol with Undo/Redo]) 15 23 AT_KEYWORDS([element,symbol]) 24 25 file=test.xyz 26 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomByElement/pre/test.xyz $file], 0) 27 AT_CHECK([chmod u+w $file], 0) 28 AT_CHECK([../../molecuilder -i $file -v 3 --select-atom-by-element 1 --undo -r], 0, [stdout], [stderr]) 29 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomByElement/post/test.xyz], 0, [ignore], [ignore]) 30 31 file=test.xyz 16 32 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomByElement/pre/test.xyz test.xyz], 0) 17 AT_CHECK([ ../../molecuilder -i test.xyz -v 3 --select-atom-by-element 1 --undo -r], 0, [stdout], [stderr])18 AT_CHECK([ file=test.xyz; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomByElement/post/$file], 0, [ignore], [ignore])19 AT_CHECK([ /bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomByElement/pre/test.xyz test.xyz], 0)20 AT_CHECK([../../molecuilder -i test.xyz -v 3 --select-atom-by-element 4 --undo -r], 0, [stdout], [stderr]) 21 AT_CHECK([file=test.xyz; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomByElement/post/$file], 0, [ignore], [ignore]) 33 AT_CHECK([chmod u+w $file], 0) 34 AT_CHECK([../../molecuilder -i $file -v 3 --select-atom-by-element 4 --undo -r], 0, [stdout], [stderr]) 35 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomByElement/post/test.xyz], 0, [ignore], [ignore]) 36 37 file=test-H_missing.xyz 22 38 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomByElement/pre/test.xyz test-H_missing.xyz], 0) 23 AT_CHECK([../../molecuilder -i test-H_missing.xyz -v 3 --select-atom-by-element 1 --undo --redo -r], 0, [stdout], [stderr]) 24 AT_CHECK([file=test-H_missing.xyz; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomByElement/post/$file], 0, [ignore], [ignore]) 39 AT_CHECK([chmod u+w $file], 0) 40 AT_CHECK([../../molecuilder -i $file -v 3 --select-atom-by-element 1 --undo --redo -r], 0, [stdout], [stderr]) 41 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomByElement/post/test-H_missing.xyz], 0, [ignore], [ignore]) 42 43 file=test-Be_missing.xyz 25 44 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomByElement/pre/test.xyz test-Be_missing.xyz], 0) 26 AT_CHECK([../../molecuilder -i test-Be_missing.xyz -v 3 --select-atom-by-element 4 --undo --redo -r], 0, [stdout], [stderr]) 27 AT_CHECK([file=test-Be_missing.xyz; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomByElement/post/$file], 0, [ignore], [ignore]) 45 AT_CHECK([chmod u+w $file], 0) 46 AT_CHECK([../../molecuilder -i $file -v 3 --select-atom-by-element 4 --undo --redo -r], 0, [stdout], [stderr]) 47 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomByElement/post/test-Be_missing.xyz], 0, [ignore], [ignore]) 48 28 49 AT_CLEANUP -
tests/regression/Selection/Atoms/AtomById/testsuite-selection-atom-by-id.at
r61749d1 r23b0c2 9 9 # normal 10 10 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomById/pre/test.xyz $file]) 11 AT_CHECK([chmod u+w $file], 0) 11 12 AT_CHECK([../../molecuilder -i $file -v 3 --select-atom-by-id ${i} -r], [], [ignore], [ignore]) 12 13 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomById/post/$file]) 13 14 # normal 14 15 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomById/pre/test.xyz $file]) 16 AT_CHECK([chmod u+w $file], 0) 15 17 AT_CHECK([../../molecuilder -i $file -v 3 --select-atom-by-id ${i} --undo -r], [], [ignore], [ignore]) 16 18 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomById/pre/test.xyz]) 17 19 # redo 18 20 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomById/pre/test.xyz $file]) 21 AT_CHECK([chmod u+w $file], 0) 19 22 AT_CHECK([../../molecuilder -i $file -v 3 --select-atom-by-id ${i} --undo --redo -r], [], [ignore], [ignore]) 20 23 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomById/post/$file]) … … 31 34 # normal 32 35 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomById/pre/test.xyz $file]) 36 AT_CHECK([chmod u+w $file], 0) 33 37 AT_CHECK([../../molecuilder -i $file -v 3 --select-all-atoms --unselect-atom-by-id ${i} -r], [], [ignore], [ignore]) 34 38 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomById/post/$file]) 35 39 # normal 36 40 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomById/pre/test.xyz $file]) 41 AT_CHECK([chmod u+w $file], 0) 37 42 AT_CHECK([../../molecuilder -i $file -v 3 --select-all-atoms --unselect-atom-by-id ${i} --undo -r], [], [ignore], [ignore]) 38 43 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomById/post/empty.xyz]) 39 44 # redo 40 45 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomById/pre/test.xyz $file]) 46 AT_CHECK([chmod u+w $file], 0) 41 47 AT_CHECK([../../molecuilder -i $file -v 3 --select-all-atoms --unselect-atom-by-id ${i} --undo --redo -r], [], [ignore], [ignore]) 42 48 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomById/post/$file]) -
tests/regression/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-atoms-inside-cuboid.at
r61749d1 r23b0c2 3 3 AT_SETUP([Selection - All atoms inside cuboid]) 4 4 AT_KEYWORDS([selection,cuboid]) 5 5 6 file=allatomsoutsidecuboid.xyz 6 7 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideCuboid/pre/box.xyz $file], 0) 8 AT_CHECK([chmod u+w $file], 0) 7 9 AT_CHECK([../../molecuilder -i $file -v 5 --select-atoms-inside-cuboid "10,10,10" --position "0,0,0" --angle-x 0 --angle-y 0 --angle-z 0 -r], 0, [stdout], [stderr]) 8 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideCuboid/post/$file], 0, [ignore], [ignore]) 10 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideCuboid/post/allatomsoutsidecuboid.xyz], 0, [ignore], [ignore]) 11 12 file=allatomsoutsidecuboid.xyz 9 13 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideCuboid/pre/box.xyz $file], 0) 14 AT_CHECK([chmod u+w $file], 0) 10 15 AT_CHECK([../../molecuilder -i $file -v 5 --select-atoms-inside-cuboid "10,10,10" --position "0,0,0" --angle-x 0 --angle-y 0 --angle-z 0 --undo -r], 0, [stdout], [stderr]) 11 16 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideCuboid/pre/box.xyz], 0, [ignore], [ignore]) 17 18 file=allatomsoutsidecuboid.xyz 12 19 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideCuboid/pre/box.xyz $file], 0) 20 AT_CHECK([chmod u+w $file], 0) 13 21 AT_CHECK([../../molecuilder -i $file -v 5 --select-atoms-inside-cuboid "10,10,10" --position "0,0,0" --angle-x 0 --angle-y 0 --angle-z 0 --undo --redo -r], 0, [stdout], [stderr]) 14 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideCuboid/post/$file], 0, [ignore], [ignore]) 22 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideCuboid/post/allatomsoutsidecuboid.xyz], 0, [ignore], [ignore]) 23 15 24 # check size of cuboid 16 25 AT_SKIP_IF([! awk '' < /dev/null]) # check whether awk is there … … 21 30 AT_CHECK([cat < $file | awk -F" " '{ if (($2 < 10) && ($3 < 10) && ($4 < 10)) print $1,$2,$3,$4;}' | wc -l], 0, [stdout], [ignore]) 22 31 AT_CHECK([fgrep "1" stdout], 0, [ignore], [ignore]) 32 23 33 AT_CLEANUP 34 24 35 25 36 AT_SETUP([Selection - All atoms inside cuboid with defaults]) 26 37 AT_KEYWORDS([selection,cuboid]) 38 27 39 file=allatomsoutsidecuboid.xyz 28 40 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideCuboid/pre/box.xyz $file], 0) 41 AT_CHECK([chmod u+w $file], 0) 29 42 AT_CHECK([../../molecuilder -i $file -v 5 --select-atoms-inside-cuboid "10,10,10" --position "0,0,0" -r], 0, [stdout], [stderr]) 30 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideCuboid/post/$file], 0, [ignore], [ignore]) 43 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideCuboid/post/allatomsoutsidecuboid.xyz], 0, [ignore], [ignore]) 44 45 file=allatomsoutsidecuboid.xyz 31 46 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideCuboid/pre/box.xyz $file], 0) 47 AT_CHECK([chmod u+w $file], 0) 32 48 AT_CHECK([../../molecuilder -i $file -v 5 --select-atoms-inside-cuboid "10,10,10" --position "0,0,0" --undo -r], 0, [stdout], [stderr]) 33 49 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideCuboid/pre/box.xyz], 0, [ignore], [ignore]) 50 51 file=allatomsoutsidecuboid.xyz 34 52 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideCuboid/pre/box.xyz $file], 0) 53 AT_CHECK([chmod u+w $file], 0) 35 54 AT_CHECK([../../molecuilder -i $file -v 5 --select-atoms-inside-cuboid "10,10,10" --position "0,0,0" --undo --redo -r], 0, [stdout], [stderr]) 36 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideCuboid/post/$file], 0, [ignore], [ignore]) 55 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideCuboid/post/allatomsoutsidecuboid.xyz], 0, [ignore], [ignore]) 56 37 57 # check size of cuboid 38 58 AT_SKIP_IF([! awk '' < /dev/null]) # check whether awk is there … … 43 63 AT_CHECK([cat < $file | awk -F" " '{ if (($2 < 10) && ($3 < 10) && ($4 < 10)) print $1,$2,$3,$4;}' | wc -l], 0, [stdout], [ignore]) 44 64 AT_CHECK([fgrep "1" stdout], 0, [ignore], [ignore]) 65 45 66 AT_CLEANUP 67 46 68 47 69 AT_SETUP([Unselection - All atoms inside cuboid]) 48 70 AT_KEYWORDS([selection,cuboid]) 71 49 72 file=allatomsinsidecuboid.xyz 50 73 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideCuboid/pre/box.xyz $file], 0) 74 AT_CHECK([chmod u+w $file], 0) 51 75 AT_CHECK([../../molecuilder -i $file -v 5 --select-all-atoms --unselect-atoms-inside-cuboid "10,10,10" --position "0,0,0" --angle-x 0 --angle-y 0 --angle-z 0 -r], 0, [stdout], [stderr]) 52 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideCuboid/post/$file], 0, [ignore], [ignore]) 76 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideCuboid/post/allatomsinsidecuboid.xyz], 0, [ignore], [ignore]) 77 78 file=allatomsinsidecuboid.xyz 53 79 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideCuboid/pre/box.xyz $file], 0) 80 AT_CHECK([chmod u+w $file], 0) 54 81 AT_CHECK([../../molecuilder -i $file -v 5 --select-all-atoms --unselect-atoms-inside-cuboid "10,10,10" --position "0,0,0" --angle-x 0 --angle-y 0 --angle-z 0 --undo -r], 0, [stdout], [stderr]) 55 82 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideCuboid/post/empty.xyz], 0, [ignore], [ignore]) 83 84 file=allatomsinsidecuboid.xyz 56 85 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideCuboid/pre/box.xyz $file], 0) 86 AT_CHECK([chmod u+w $file], 0) 57 87 AT_CHECK([../../molecuilder -i $file -v 5 --select-all-atoms --unselect-atoms-inside-cuboid "10,10,10" --position "0,0,0" --angle-x 0 --angle-y 0 --angle-z 0 --undo --redo -r], 0, [stdout], [stderr]) 58 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideCuboid/post/$file], 0, [ignore], [ignore]) 88 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideCuboid/post/allatomsinsidecuboid.xyz], 0, [ignore], [ignore]) 89 59 90 # check size of cuboid 60 91 AT_SKIP_IF([! awk '' < /dev/null]) # check whether awk is there … … 65 96 AT_CHECK([cat < $file | awk -F" " '{ if (($2 > 10) && ($3 > 10) && ($4 > 10)) print $1,$2,$3,$4;}' | wc -l], 0, [stdout], [ignore]) 66 97 AT_CHECK([fgrep "1" stdout], 0, [ignore], [ignore]) 98 67 99 AT_CLEANUP -
tests/regression/Selection/Atoms/AtomsInsideSphere/testsuite-selection-atoms-inside-sphere.at
r61749d1 r23b0c2 3 3 AT_SETUP([Selection - All atoms inside sphere]) 4 4 AT_KEYWORDS([selection,sphere]) 5 5 6 file=allatomsoutsidesphere.xyz 6 7 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideSphere/pre/box.xyz $file], 0) 8 AT_CHECK([chmod u+w $file], 0) 7 9 AT_CHECK([../../molecuilder -i $file -v 5 --select-atoms-inside-sphere 10 --position "10,10,10" -r], 0, [stdout], [stderr]) 8 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideSphere/post/$file], 0, [ignore], [ignore]) 10 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideSphere/post/allatomsoutsidesphere.xyz], 0, [ignore], [ignore]) 11 12 file=allatomsoutsidesphere.xyz 9 13 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideSphere/pre/box.xyz $file], 0) 14 AT_CHECK([chmod u+w $file], 0) 10 15 AT_CHECK([../../molecuilder -i $file -v 5 --select-atoms-inside-sphere 10 --position "10,10,10" --undo -r], 0, [stdout], [stderr]) 11 16 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideSphere/pre/box.xyz], 0, [ignore], [ignore]) 17 18 file=allatomsoutsidesphere.xyz 12 19 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideSphere/pre/box.xyz $file], 0) 20 AT_CHECK([chmod u+w $file], 0) 13 21 AT_CHECK([../../molecuilder -i $file -v 5 --select-atoms-inside-sphere 10 --position "10,10,10" --undo --redo -r], 0, [stdout], [stderr]) 14 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideSphere/post/$file], 0, [ignore], [ignore]) 22 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideSphere/post/allatomsoutsidesphere.xyz], 0, [ignore], [ignore]) 23 15 24 # check size of sphere 16 25 AT_SKIP_IF([! awk '' < /dev/null]) # check whether awk is there … … 21 30 AT_CHECK([cat < $file | awk -F" " '{ if (($2-10)*($2-10)+($3-10)*($3-10)+($4-10)*($4-10) < 100) print $1,$2,$3,$4;}' | wc -l], 0, [stdout], [ignore]) 22 31 AT_CHECK([fgrep "0" stdout], 0, [ignore], [ignore]) 32 23 33 AT_CLEANUP 34 35 24 36 25 37 AT_SETUP([Unselection - All atoms inside sphere]) 26 38 AT_KEYWORDS([selection,sphere]) 39 27 40 file=allatomsinsidesphere.xyz 28 41 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideSphere/pre/box.xyz $file], 0) 42 AT_CHECK([chmod u+w $file], 0) 29 43 AT_CHECK([../../molecuilder -i $file -v 5 --select-all-atoms --unselect-atoms-inside-sphere 10 --position "10,10,10" -r], 0, [stdout], [stderr]) 30 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideSphere/post/$file], 0, [ignore], [ignore]) 44 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideSphere/post/allatomsinsidesphere.xyz], 0, [ignore], [ignore]) 45 46 file=allatomsinsidesphere.xyz 31 47 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideSphere/pre/box.xyz $file], 0) 48 AT_CHECK([chmod u+w $file], 0) 32 49 AT_CHECK([../../molecuilder -i $file -v 5 --select-all-atoms --unselect-atoms-inside-sphere 10 --position "10,10,10" --undo -r], 0, [stdout], [stderr]) 33 50 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideSphere/post/empty.xyz], 0, [ignore], [ignore]) 51 52 file=allatomsinsidesphere.xyz 34 53 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideSphere/pre/box.xyz $file], 0) 54 AT_CHECK([chmod u+w $file], 0) 35 55 AT_CHECK([../../molecuilder -i $file -v 5 --select-all-atoms --unselect-atoms-inside-sphere 10 --position "10,10,10" --undo --redo -r], 0, [stdout], [stderr]) 36 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideSphere/post/$file], 0, [ignore], [ignore]) 56 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideSphere/post/allatomsinsidesphere.xyz], 0, [ignore], [ignore]) 57 37 58 # check size of sphere 38 59 AT_SKIP_IF([! awk '' < /dev/null]) # check whether cat is there … … 43 64 AT_CHECK([cat < $file | awk -F" " '{ if (($2-10)*($2-10)+($3-10)*($3-10)+($4-10)*($4-10) < 100) print $1,$2,$3,$4;}' | wc -l], 0, [stdout], [ignore]) 44 65 AT_CHECK([fgrep "524" stdout], 0, [ignore], [ignore]) 66 45 67 AT_CLEANUP 46 68 -
tests/regression/Selection/Atoms/ClearAtoms/testsuite-selection-clear-atoms.at
r61749d1 r23b0c2 3 3 AT_SETUP([Unselection - clear atom selection]) 4 4 AT_KEYWORDS([selection,clear]) 5 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/ClearAtoms/pre/box.xyz .], 0) 6 AT_CHECK([../../molecuilder -i box.xyz -v 3 --select-atom-by-id 0 --unselect-all-atoms -r], 0, [stdout], [stderr]) 7 AT_CHECK([file=box.xyz; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/ClearAtoms/pre/$file], 0, [ignore], [ignore]) 8 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/ClearAtoms/pre/box.xyz id0_missing.xyz], 0) 9 AT_CHECK([../../molecuilder -i id0_missing.xyz -v 3 --select-atom-by-id 0 --unselect-all-atoms --undo -r], 0, [stdout], [stderr]) 10 AT_CHECK([file=id0_missing.xyz; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/ClearAtoms/post/$file], 0, [ignore], [ignore]) 11 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/ClearAtoms/pre/box.xyz .], 0) 12 AT_CHECK([../../molecuilder -i box.xyz -v 3 --select-atom-by-id 0 --unselect-all-atoms --undo --redo -r], 0, [stdout], [stderr]) 13 AT_CHECK([file=box.xyz; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/ClearAtoms/pre/$file], 0, [ignore], [ignore]) 5 6 file=box.xyz 7 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/ClearAtoms/pre/box.xyz $file], 0) 8 AT_CHECK([chmod u+w $file], 0) 9 AT_CHECK([../../molecuilder -i $file -v 3 --select-atom-by-id 0 --unselect-all-atoms -r], 0, [stdout], [stderr]) 10 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/ClearAtoms/pre/box.xyz], 0, [ignore], [ignore]) 11 12 file=id0_missing.xyz 13 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/ClearAtoms/pre/box.xyz $file], 0) 14 AT_CHECK([chmod u+w $file], 0) 15 AT_CHECK([../../molecuilder -i $file -v 3 --select-atom-by-id 0 --unselect-all-atoms --undo -r], 0, [stdout], [stderr]) 16 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/ClearAtoms/post/id0_missing.xyz], 0, [ignore], [ignore]) 17 18 file=box.xyz 19 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/ClearAtoms/pre/box.xyz $file], 0) 20 AT_CHECK([chmod u+w $file], 0) 21 AT_CHECK([../../molecuilder -i $file -v 3 --select-atom-by-id 0 --unselect-all-atoms --undo --redo -r], 0, [stdout], [stderr]) 22 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/ClearAtoms/pre/box.xyz], 0, [ignore], [ignore]) 23 14 24 AT_CLEANUP
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