Changeset ff9e5a
- Timestamp:
- Nov 16, 2012, 11:10:07 AM (13 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:
- 060c7d
- Parents:
- d475a6
- git-author:
- Michael Ankele <ankele@…> (10/01/12 13:55:58)
- git-committer:
- Frederik Heber <heber@…> (11/16/12 11:10:07)
- Files:
-
- 12 edited
-
src/Actions/SelectionAction/Atoms/AllAtomsInsideVolumeAction.cpp (modified) (4 diffs)
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src/cleanUp.cpp (modified) (2 diffs)
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tests/regression/Analysis/DipoleCorrelation-DiscreteAngles/testsuite-analysis-dipole-correlation-discrete-angles.at (modified) (1 diff)
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tests/regression/Atoms/RemoveCuboid/testsuite-atoms-remove-cuboid.at (modified) (6 diffs)
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tests/regression/Atoms/RemoveSphere/testsuite-atoms-remove-sphere.at (modified) (6 diffs)
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tests/regression/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-select-atoms-inside-cuboid-with-defaults.at (modified) (3 diffs)
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tests/regression/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-select-atoms-inside-cuboid.at (modified) (3 diffs)
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tests/regression/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-unselect-atoms-inside-cuboid.at (modified) (3 diffs)
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tests/regression/Selection/Atoms/AtomsInsideSphere/testsuite-selection-select-atoms-inside-sphere.at (modified) (3 diffs)
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tests/regression/Selection/Atoms/AtomsInsideSphere/testsuite-selection-select-atoms-inside-tiny-sphere.at (modified) (3 diffs)
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tests/regression/Selection/Atoms/AtomsInsideSphere/testsuite-selection-unselect-atoms-inside-sphere.at (modified) (3 diffs)
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tests/regression/Selection/Atoms/AtomsInsideSphere/testsuite-selection-unselect-atoms-inside-tiny-sphere.at (modified) (3 diffs)
Legend:
- Unmodified
- Added
- Removed
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src/Actions/SelectionAction/Atoms/AllAtomsInsideVolumeAction.cpp
rd475a6 rff9e5a 41 41 #include "CodePatterns/Verbose.hpp" 42 42 #include "LinearAlgebra/Vector.hpp" 43 #include "Shapes/Shape Factory.hpp"43 #include "Shapes/ShapeRegistry.hpp" 44 44 #include "World.hpp" 45 45 … … 58 58 Action::state_ptr SelectionAllAtomsInsideVolumeAction::performCall() { 59 59 LOG(1, "Selecting all atoms inside a volume."); 60 Shape s = ShapeFactory::getInstance().produce(); 61 std::vector<atom *> selectedAtoms = World::getInstance().getAllAtoms(AtomsBySelection() && AtomsByShape(s)); 62 World::getInstance().selectAllAtoms(AtomsByShape(s)); 60 std::vector<Shape*> selectedShapes = ShapeRegistry::getInstance().getSelectedShapes(); 61 if (selectedShapes.size() != 1){ 62 ELOG(1, "SelectionAllAtomsInsideVolumeAction::performCall(): there has to be exactly 1 selected shape."); 63 return Action::failure; 64 } 65 std::vector<atom *> selectedAtoms = World::getInstance().getAllAtoms(AtomsBySelection() && AtomsByShape(*selectedShapes[0])); 66 World::getInstance().selectAllAtoms(AtomsByShape(*selectedShapes[0])); 63 67 LOG(0, World::getInstance().countSelectedAtoms() << " atoms selected."); 64 68 return Action::state_ptr(new SelectionAllAtomsInsideVolumeState(selectedAtoms, params)); … … 68 72 SelectionAllAtomsInsideVolumeState *state = assert_cast<SelectionAllAtomsInsideVolumeState*>(_state.get()); 69 73 70 Shape s = ShapeFactory::getInstance().produce(); 71 World::getInstance().unselectAllAtoms(AtomsByShape(s)); 74 std::vector<Shape*> selectedShapes = ShapeRegistry::getInstance().getSelectedShapes(); 75 if (selectedShapes.size() != 1) 76 return Action::failure; 77 World::getInstance().unselectAllAtoms(AtomsByShape(*selectedShapes[0])); 72 78 BOOST_FOREACH(atom *_atom, state->selectedAtoms) 73 79 World::getInstance().selectAtom(_atom); … … 79 85 //SelectionAllAtomsInsideVolumeState *state = assert_cast<SelectionAllAtomsInsideVolumeState*>(_state.get()); 80 86 81 Shape s = ShapeFactory::getInstance().produce(); 82 World::getInstance().selectAllAtoms(AtomsByShape(s)); 87 std::vector<Shape*> selectedShapes = ShapeRegistry::getInstance().getSelectedShapes(); 88 if (selectedShapes.size() != 1) 89 return Action::failure; 90 World::getInstance().selectAllAtoms(AtomsByShape(*selectedShapes[0])); 83 91 84 92 return Action::state_ptr(_state); -
src/cleanUp.cpp
rd475a6 rff9e5a 59 59 #include "Parser/XmlParser.hpp" 60 60 61 #include "Shapes/ShapeFactory.hpp" 62 #include "Shapes/ShapeRegistry.hpp" 63 61 64 #include "UIElements/CommandLineUI/CommandLineParser.hpp" 62 65 #include "UIElements/Menu/MenuDescription.hpp" … … 93 96 RandomNumberEngineFactory::purgeInstance(); 94 97 RandomNumberGeneratorFactory::purgeInstance(); 98 ShapeFactory::purgeInstance(); 99 ShapeRegistry::purgeInstance(); 95 100 FormatParserStorage::purgeInstance(); 96 101 ChangeTracker::purgeInstance(); -
tests/regression/Analysis/DipoleCorrelation-DiscreteAngles/testsuite-analysis-dipole-correlation-discrete-angles.at
rd475a6 rff9e5a 51 51 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Analysis/DipoleCorrelation-DiscreteAngles/pre/water.xyz .], 0) 52 52 AT_CHECK([../../molecuilder -i waterbox-mirrored.xyz -o xyz --fill-void water.xyz --distances "3.1,3.1,3.1" --distance-to-boundary "1." --DoRotate 0], 0, [stdout], [stderr]) 53 AT_CHECK([../../molecuilder -i waterbox-mirrored.xyz -I -v 3 --set-shape --shape-type "sphere" --translation "5.63,5.71,5.71" --stretch "0.2,0.2,0.2" -- select-atoms-inside-volume --select-atoms-molecules --rotate-around-self 180 --axis "0,1,0"], 0, [stdout], [stderr])53 AT_CHECK([../../molecuilder -i waterbox-mirrored.xyz -I -v 3 --set-shape --shape-type "sphere" --translation "5.63,5.71,5.71" --stretch "0.2,0.2,0.2" --create-shape --shape-name "sphere1" --select-shape-by-name "sphere1" --select-atoms-inside-volume --select-atoms-molecules --rotate-around-self 180 --axis "0,1,0"], 0, [stdout], [stderr]) 54 54 AT_CHECK([../../molecuilder -i waterbox-mirrored.xyz -o xyz -I --select-all-molecules --dipole-correlation --bin-start -0.5 --bin-width 1. --bin-end 359.5 --output-file waterbox-mirrored_values.dat --bin-output-file waterbox-mirrored_histogram.dat], 0, [stdout], [stderr]) 55 55 AT_CHECK([file=waterbox-mirrored_histogram.dat; diff $file ${abs_top_srcdir}/tests/regression/Analysis/DipoleCorrelation-DiscreteAngles/post/waterbox-mirrored_histogram.dat], 0, [ignore], [ignore]) -
tests/regression/Atoms/RemoveCuboid/testsuite-atoms-remove-cuboid.at
rd475a6 rff9e5a 41 41 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Atoms/RemoveCuboid/pre/test.xyz $file], 0) 42 42 AT_CHECK([chmod u+w $file], 0) 43 AT_CHECK([../../molecuilder -i $file --set-shape --shape-type "cube" --translation "9.78,2.64,2.64" --stretch "2,2,2" --angle-x 0. --angle-y 0. --angle-z 0. -- select-atoms-inside-volume -r], 0, [stdout], [stderr])43 AT_CHECK([../../molecuilder -i $file --set-shape --shape-type "cube" --translation "9.78,2.64,2.64" --stretch "2,2,2" --angle-x 0. --angle-y 0. --angle-z 0. --create-shape --shape-name "cube1" --select-shape-by-name "cube1" --select-atoms-inside-volume -r], 0, [stdout], [stderr]) 44 44 AT_CHECK([sort -n $file | grep -v -E "^[[[:digit:]]]+" | grep -v "Created by" >test-withoutcuboid.xyz-sorted], 0, [ignore], [ignore]) 45 45 AT_CHECK([file=test-withoutcuboid.xyz-sorted; diff $file ${abs_top_srcdir}/tests/regression/Atoms/RemoveCuboid/post/test-withoutcuboid.xyz-sorted], 0, [ignore], [ignore]) … … 48 48 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Atoms/RemoveCuboid/pre/test.xyz $file], 0) 49 49 AT_CHECK([chmod u+w $file], 0) 50 AT_CHECK([../../molecuilder -i $file --select-all-atoms --set-shape --shape-type "cube" --translation "9.78,2.64,2.64" --stretch "2,2,2" --angle-x 0. --angle-y 0. --angle-z 0. -- unselect-atoms-inside-volume -r], 0, [stdout], [stderr])50 AT_CHECK([../../molecuilder -i $file --select-all-atoms --set-shape --shape-type "cube" --translation "9.78,2.64,2.64" --stretch "2,2,2" --angle-x 0. --angle-y 0. --angle-z 0. --create-shape --shape-name "cube1" --select-shape-by-name "cube1" --unselect-atoms-inside-volume -r], 0, [stdout], [stderr]) 51 51 AT_CHECK([sort -n $file | grep -v -E "^[[[:digit:]]]+" | grep -v "Created by" >test-cuboid.xyz-sorted], 0, [ignore], [ignore]) 52 52 AT_CHECK([file=test-cuboid.xyz-sorted; diff $file ${abs_top_srcdir}/tests/regression/Atoms/RemoveCuboid/post/test-cuboid.xyz-sorted], 0, [ignore], [ignore]) … … 63 63 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Atoms/RemoveCuboid/pre/test.xyz $file], 0) 64 64 AT_CHECK([chmod u+w $file], 0) 65 AT_CHECK([../../molecuilder -i $file --select-all-atoms --set-shape --shape-type "cube" --translation "9.78,2.64,2.64" --stretch "2,2,2" --angle-x 0. --angle-y 0. --angle-z 0. -- unselect-atoms-inside-volume -r --undo], 0, [stdout], [stderr])65 AT_CHECK([../../molecuilder -i $file --select-all-atoms --set-shape --shape-type "cube" --translation "9.78,2.64,2.64" --stretch "2,2,2" --angle-x 0. --angle-y 0. --angle-z 0. --create-shape --shape-name "cube1" --select-shape-by-name "cube1" --unselect-atoms-inside-volume -r --undo], 0, [stdout], [stderr]) 66 66 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Atoms/RemoveCuboid/pre/$file], 0, [ignore], [ignore]) 67 67 … … 69 69 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Atoms/RemoveCuboid/pre/test.xyz $file], 0) 70 70 AT_CHECK([chmod u+w $file], 0) 71 AT_CHECK([../../molecuilder -i $file --set-shape --shape-type "cube" --translation "9.78,2.64,2.64" --stretch "2,2,2" --angle-x 0. --angle-y 0. --angle-z 0. -- select-atoms-inside-volume -r --undo], 0, [stdout], [stderr])71 AT_CHECK([../../molecuilder -i $file --set-shape --shape-type "cube" --translation "9.78,2.64,2.64" --stretch "2,2,2" --angle-x 0. --angle-y 0. --angle-z 0. --create-shape --shape-name "cube1" --select-shape-by-name "cube1" --select-atoms-inside-volume -r --undo], 0, [stdout], [stderr]) 72 72 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Atoms/RemoveCuboid/pre/$file], 0, [ignore], [ignore]) 73 73 … … 81 81 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Atoms/RemoveCuboid/pre/test.xyz $file], 0) 82 82 AT_CHECK([chmod u+w $file], 0) 83 AT_CHECK([../../molecuilder -i $file --set-shape --shape-type "cube" --translation "9.78,2.64,2.64" --stretch "2,2,2" --angle-x 0. --angle-y 0. --angle-z 0. -- select-atoms-inside-volume -r --undo --redo], 0, [stdout], [stderr])83 AT_CHECK([../../molecuilder -i $file --set-shape --shape-type "cube" --translation "9.78,2.64,2.64" --stretch "2,2,2" --angle-x 0. --angle-y 0. --angle-z 0. --create-shape --shape-name "cube1" --select-shape-by-name "cube1" --select-atoms-inside-volume -r --undo --redo], 0, [stdout], [stderr]) 84 84 AT_CHECK([sort -n $file | grep -v -E "^[[[:digit:]]]+" | grep -v "Created by" >test-withoutcuboid.xyz-sorted], 0, [ignore], [ignore]) 85 85 AT_CHECK([file=test-withoutcuboid.xyz-sorted; diff $file ${abs_top_srcdir}/tests/regression/Atoms/RemoveCuboid/post/test-withoutcuboid.xyz-sorted], 0, [ignore], [ignore]) … … 88 88 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Atoms/RemoveCuboid/pre/test.xyz $file], 0) 89 89 AT_CHECK([chmod u+w $file], 0) 90 AT_CHECK([../../molecuilder -i $file --select-all-atoms --set-shape --shape-type "cube" --translation "9.78,2.64,2.64" --stretch "2,2,2" --angle-x 0. --angle-y 0. --angle-z 0. -- unselect-atoms-inside-volume -r --undo --redo], 0, [stdout], [stderr])90 AT_CHECK([../../molecuilder -i $file --select-all-atoms --set-shape --shape-type "cube" --translation "9.78,2.64,2.64" --stretch "2,2,2" --angle-x 0. --angle-y 0. --angle-z 0. --create-shape --shape-name "cube1" --select-shape-by-name "cube1" --unselect-atoms-inside-volume -r --undo --redo], 0, [stdout], [stderr]) 91 91 AT_CHECK([sort -n $file | grep -v -E "^[[[:digit:]]]+" | grep -v "Created by" >test-cuboid.xyz-sorted], 0, [ignore], [ignore]) 92 92 AT_CHECK([file=test-cuboid.xyz-sorted; diff $file ${abs_top_srcdir}/tests/regression/Atoms/RemoveCuboid/post/test-cuboid.xyz-sorted], 0, [ignore], [ignore]) -
tests/regression/Atoms/RemoveSphere/testsuite-atoms-remove-sphere.at
rd475a6 rff9e5a 41 41 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Atoms/RemoveSphere/pre/test.xyz $file], 0) 42 42 AT_CHECK([chmod u+w $file], 0) 43 AT_CHECK([../../molecuilder -i $file --set-shape --shape-type "sphere" --translation "7.283585982, 3.275186040, 3.535886037" --stretch "7., 7., 7." --angle-x 0. --angle-y 0. --angle-z 0. -- select-atoms-inside-volume -r], 0, [stdout], [stderr])43 AT_CHECK([../../molecuilder -i $file --set-shape --shape-type "sphere" --translation "7.283585982, 3.275186040, 3.535886037" --stretch "7., 7., 7." --angle-x 0. --angle-y 0. --angle-z 0. --create-shape --shape-name "sphere1" --select-shape-by-name "sphere1" --select-atoms-inside-volume -r], 0, [stdout], [stderr]) 44 44 AT_CHECK([sort -n $file | grep -v -E "^[[[:digit:]]]+" | grep -v "Created by" >test-withoutsphere.xyz-sorted], 0, [ignore], [ignore]) 45 45 AT_CHECK([file=test-withoutsphere.xyz-sorted; diff $file ${abs_top_srcdir}/tests/regression/Atoms/RemoveSphere/post/test-withoutsphere.xyz-sorted], 0, [ignore], [ignore]) … … 48 48 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Atoms/RemoveSphere/pre/test.xyz $file], 0) 49 49 AT_CHECK([chmod u+w $file], 0) 50 AT_CHECK([../../molecuilder -i $file --select-all-atoms --set-shape --shape-type "sphere" --translation "7.283585982, 3.275186040, 3.535886037" --stretch "7., 7., 7." --angle-x 0. --angle-y 0. --angle-z 0. -- unselect-atoms-inside-volume -r], 0, [stdout], [stderr])50 AT_CHECK([../../molecuilder -i $file --select-all-atoms --set-shape --shape-type "sphere" --translation "7.283585982, 3.275186040, 3.535886037" --stretch "7., 7., 7." --angle-x 0. --angle-y 0. --angle-z 0. --create-shape --shape-name "sphere1" --select-shape-by-name "sphere1" --unselect-atoms-inside-volume -r], 0, [stdout], [stderr]) 51 51 AT_CHECK([sort -n $file | grep -v -E "^[[[:digit:]]]+" | grep -v "Created by" >test-sphere.xyz-sorted], 0, [ignore], [ignore]) 52 52 AT_CHECK([file=test-sphere.xyz-sorted; diff $file ${abs_top_srcdir}/tests/regression/Atoms/RemoveSphere/post/test-sphere.xyz-sorted], 0, [ignore], [ignore]) … … 63 63 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Atoms/RemoveSphere/pre/test.xyz $file], 0) 64 64 AT_CHECK([chmod u+w $file], 0) 65 AT_CHECK([../../molecuilder -i $file --set-shape --shape-type "sphere" --translation "7.283585982, 3.275186040, 3.535886037" --stretch "7., 7., 7." --angle-x 0. --angle-y 0. --angle-z 0. -- select-atoms-inside-volume -r --undo], 0, [stdout], [stderr])65 AT_CHECK([../../molecuilder -i $file --set-shape --shape-type "sphere" --translation "7.283585982, 3.275186040, 3.535886037" --stretch "7., 7., 7." --angle-x 0. --angle-y 0. --angle-z 0. --create-shape --shape-name "sphere1" --select-shape-by-name "sphere1" --select-atoms-inside-volume -r --undo], 0, [stdout], [stderr]) 66 66 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Atoms/RemoveSphere/pre/$file], 0, [ignore], [ignore]) 67 67 … … 69 69 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Atoms/RemoveSphere/pre/test.xyz $file], 0) 70 70 AT_CHECK([chmod u+w $file], 0) 71 AT_CHECK([../../molecuilder -i $file --select-all-atoms --set-shape --shape-type "sphere" --translation "7.283585982, 3.275186040, 3.535886037" --stretch "7., 7., 7." --angle-x 0. --angle-y 0. --angle-z 0. -- unselect-atoms-inside-volume -r --undo], 0, [stdout], [stderr])71 AT_CHECK([../../molecuilder -i $file --select-all-atoms --set-shape --shape-type "sphere" --translation "7.283585982, 3.275186040, 3.535886037" --stretch "7., 7., 7." --angle-x 0. --angle-y 0. --angle-z 0. --create-shape --shape-name "sphere1" --select-shape-by-name "sphere1" --unselect-atoms-inside-volume -r --undo], 0, [stdout], [stderr]) 72 72 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Atoms/RemoveSphere/pre/$file], 0, [ignore], [ignore]) 73 73 … … 81 81 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Atoms/RemoveSphere/pre/test.xyz $file], 0) 82 82 AT_CHECK([chmod u+w $file], 0) 83 AT_CHECK([../../molecuilder -i $file --set-shape --shape-type "sphere" --translation "7.283585982, 3.275186040, 3.535886037" --stretch "7., 7., 7." --angle-x 0. --angle-y 0. --angle-z 0. -- select-atoms-inside-volume -r --undo --redo], 0, [stdout], [stderr])83 AT_CHECK([../../molecuilder -i $file --set-shape --shape-type "sphere" --translation "7.283585982, 3.275186040, 3.535886037" --stretch "7., 7., 7." --angle-x 0. --angle-y 0. --angle-z 0. --create-shape --shape-name "sphere1" --select-shape-by-name "sphere1" --select-atoms-inside-volume -r --undo --redo], 0, [stdout], [stderr]) 84 84 AT_CHECK([sort -n $file | grep -v -E "^[[[:digit:]]]+" | grep -v "Created by" >test-withoutsphere.xyz-sorted], 0, [ignore], [ignore]) 85 85 AT_CHECK([file=test-withoutsphere.xyz-sorted; diff $file ${abs_top_srcdir}/tests/regression/Atoms/RemoveSphere/post/test-withoutsphere.xyz-sorted], 0, [ignore], [ignore]) … … 88 88 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Atoms/RemoveSphere/pre/test.xyz $file], 0) 89 89 AT_CHECK([chmod u+w $file], 0) 90 AT_CHECK([../../molecuilder -i $file --select-all-atoms --set-shape --shape-type "sphere" --translation "7.283585982, 3.275186040, 3.535886037" --stretch "7., 7., 7." --angle-x 0. --angle-y 0. --angle-z 0. -- unselect-atoms-inside-volume -r --undo --redo], 0, [stdout], [stderr])90 AT_CHECK([../../molecuilder -i $file --select-all-atoms --set-shape --shape-type "sphere" --translation "7.283585982, 3.275186040, 3.535886037" --stretch "7., 7., 7." --angle-x 0. --angle-y 0. --angle-z 0. --create-shape --shape-name "sphere1" --select-shape-by-name "sphere1" --unselect-atoms-inside-volume -r --undo --redo], 0, [stdout], [stderr]) 91 91 AT_CHECK([sort -n $file | grep -v -E "^[[[:digit:]]]+" | grep -v "Created by" >test-sphere.xyz-sorted], 0, [ignore], [ignore]) 92 92 AT_CHECK([file=test-sphere.xyz-sorted; diff $file ${abs_top_srcdir}/tests/regression/Atoms/RemoveSphere/post/test-sphere.xyz-sorted], 0, [ignore], [ignore]) -
tests/regression/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-select-atoms-inside-cuboid-with-defaults.at
rd475a6 rff9e5a 42 42 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideCuboid/pre/box.xyz $file], 0) 43 43 AT_CHECK([chmod u+w $file], 0) 44 AT_CHECK([../../molecuilder -i $file -v 5 --set-shape --shape-type "cube" --translation "0,0,0" --stretch "10, 10, 10" -- select-atoms-inside-volume -r], 0, [stdout], [stderr])44 AT_CHECK([../../molecuilder -i $file -v 5 --set-shape --shape-type "cube" --translation "0,0,0" --stretch "10, 10, 10" --create-shape --shape-name "cube1" --select-shape-by-name "cube1" --select-atoms-inside-volume -r], 0, [stdout], [stderr]) 45 45 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideCuboid/post/allatomsoutsidecuboid.xyz], 0, [ignore], [ignore]) 46 46 … … 63 63 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideCuboid/pre/box.xyz $file], 0) 64 64 AT_CHECK([chmod u+w $file], 0) 65 AT_CHECK([../../molecuilder -i $file -v 5 --set-shape --shape-type "cube" --translation "0,0,0" --stretch "10, 10, 10" -- select-atoms-inside-volume --undo -r], 0, [stdout], [stderr])65 AT_CHECK([../../molecuilder -i $file -v 5 --set-shape --shape-type "cube" --translation "0,0,0" --stretch "10, 10, 10" --create-shape --shape-name "cube1" --select-shape-by-name "cube1" --select-atoms-inside-volume --undo -r], 0, [stdout], [stderr]) 66 66 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideCuboid/pre/box.xyz], 0, [ignore], [ignore]) 67 67 … … 75 75 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideCuboid/pre/box.xyz $file], 0) 76 76 AT_CHECK([chmod u+w $file], 0) 77 AT_CHECK([../../molecuilder -i $file -v 5 --set-shape --shape-type "cube" --translation "0,0,0" --stretch "10, 10, 10" -- select-atoms-inside-volume --undo --redo -r], 0, [stdout], [stderr])77 AT_CHECK([../../molecuilder -i $file -v 5 --set-shape --shape-type "cube" --translation "0,0,0" --stretch "10, 10, 10" --create-shape --shape-name "cube1" --select-shape-by-name "cube1" --select-atoms-inside-volume --undo --redo -r], 0, [stdout], [stderr]) 78 78 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideCuboid/post/allatomsoutsidecuboid.xyz], 0, [ignore], [ignore]) 79 79 -
tests/regression/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-select-atoms-inside-cuboid.at
rd475a6 rff9e5a 41 41 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideCuboid/pre/box.xyz $file], 0) 42 42 AT_CHECK([chmod u+w $file], 0) 43 AT_CHECK([../../molecuilder -i $file -v 5 --set-shape --shape-type "cube" --translation "0,0,0" --stretch "10, 10, 10" --angle-x 0. --angle-y 0. --angle-z 0. -- select-atoms-inside-volume -r], 0, [stdout], [stderr])43 AT_CHECK([../../molecuilder -i $file -v 5 --set-shape --shape-type "cube" --translation "0,0,0" --stretch "10, 10, 10" --angle-x 0. --angle-y 0. --angle-z 0. --create-shape --shape-name "cube1" --select-shape-by-name "cube1" --select-atoms-inside-volume -r], 0, [stdout], [stderr]) 44 44 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideCuboid/post/allatomsoutsidecuboid.xyz], 0, [ignore], [ignore]) 45 45 … … 62 62 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideCuboid/pre/box.xyz $file], 0) 63 63 AT_CHECK([chmod u+w $file], 0) 64 AT_CHECK([../../molecuilder -i $file -v 5 --set-shape --shape-type "cube" --translation "0,0,0" --stretch "10, 10, 10" --angle-x 0. --angle-y 0. --angle-z 0. -- select-atoms-inside-volume --undo -r], 0, [stdout], [stderr])64 AT_CHECK([../../molecuilder -i $file -v 5 --set-shape --shape-type "cube" --translation "0,0,0" --stretch "10, 10, 10" --angle-x 0. --angle-y 0. --angle-z 0. --create-shape --shape-name "cube1" --select-shape-by-name "cube1" --select-atoms-inside-volume --undo -r], 0, [stdout], [stderr]) 65 65 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideCuboid/pre/box.xyz], 0, [ignore], [ignore]) 66 66 … … 74 74 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideCuboid/pre/box.xyz $file], 0) 75 75 AT_CHECK([chmod u+w $file], 0) 76 AT_CHECK([../../molecuilder -i $file -v 5 --set-shape --shape-type "cube" --translation "0,0,0" --stretch "10, 10, 10" --angle-x 0. --angle-y 0. --angle-z 0. -- select-atoms-inside-volume --undo --redo -r], 0, [stdout], [stderr])76 AT_CHECK([../../molecuilder -i $file -v 5 --set-shape --shape-type "cube" --translation "0,0,0" --stretch "10, 10, 10" --angle-x 0. --angle-y 0. --angle-z 0. --create-shape --shape-name "cube1" --select-shape-by-name "cube1" --select-atoms-inside-volume --undo --redo -r], 0, [stdout], [stderr]) 77 77 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideCuboid/post/allatomsoutsidecuboid.xyz], 0, [ignore], [ignore]) 78 78 -
tests/regression/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-unselect-atoms-inside-cuboid.at
rd475a6 rff9e5a 42 42 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideCuboid/pre/box.xyz $file], 0) 43 43 AT_CHECK([chmod u+w $file], 0) 44 AT_CHECK([../../molecuilder -i $file -v 5 --select-all-atoms --set-shape --shape-type "cube" --translation "0,0,0" --stretch "10, 10, 10" --angle-x 0. --angle-y 0. --angle-z 0. -- unselect-atoms-inside-volume 0 -r], 0, [stdout], [stderr])44 AT_CHECK([../../molecuilder -i $file -v 5 --select-all-atoms --set-shape --shape-type "cube" --translation "0,0,0" --stretch "10, 10, 10" --angle-x 0. --angle-y 0. --angle-z 0. --create-shape --shape-name "cube1" --select-shape-by-name "cube1" --unselect-atoms-inside-volume 0 -r], 0, [stdout], [stderr]) 45 45 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideCuboid/post/allatomsinsidecuboid.xyz], 0, [ignore], [ignore]) 46 46 … … 63 63 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideCuboid/pre/box.xyz $file], 0) 64 64 AT_CHECK([chmod u+w $file], 0) 65 AT_CHECK([../../molecuilder -i $file -v 5 --select-all-atoms --set-shape --shape-type "cube" --translation "0,0,0" --stretch "10, 10, 10" --angle-x 0. --angle-y 0. --angle-z 0. -- unselect-atoms-inside-volume --undo -r], 0, [stdout], [stderr])65 AT_CHECK([../../molecuilder -i $file -v 5 --select-all-atoms --set-shape --shape-type "cube" --translation "0,0,0" --stretch "10, 10, 10" --angle-x 0. --angle-y 0. --angle-z 0. --create-shape --shape-name "cube1" --select-shape-by-name "cube1" --unselect-atoms-inside-volume --undo -r], 0, [stdout], [stderr]) 66 66 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideCuboid/post/empty.xyz], 0, [ignore], [ignore]) 67 67 … … 75 75 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideCuboid/pre/box.xyz $file], 0) 76 76 AT_CHECK([chmod u+w $file], 0) 77 AT_CHECK([../../molecuilder -i $file -v 5 --select-all-atoms --set-shape --shape-type "cube" --translation "0,0,0" --stretch "10, 10, 10" --angle-x 0. --angle-y 0. --angle-z 0. -- unselect-atoms-inside-volume --undo --redo -r], 0, [stdout], [stderr])77 AT_CHECK([../../molecuilder -i $file -v 5 --select-all-atoms --set-shape --shape-type "cube" --translation "0,0,0" --stretch "10, 10, 10" --angle-x 0. --angle-y 0. --angle-z 0. --create-shape --shape-name "cube1" --select-shape-by-name "cube1" --unselect-atoms-inside-volume --undo --redo -r], 0, [stdout], [stderr]) 78 78 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideCuboid/post/allatomsinsidecuboid.xyz], 0, [ignore], [ignore]) 79 79 -
tests/regression/Selection/Atoms/AtomsInsideSphere/testsuite-selection-select-atoms-inside-sphere.at
rd475a6 rff9e5a 41 41 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideSphere/pre/box.xyz $file], 0) 42 42 AT_CHECK([chmod u+w $file], 0) 43 AT_CHECK([../../molecuilder -i $file -v 5 --set-shape --shape-type "sphere" --translation "10,10,10" --stretch "10., 10., 10." --angle-x 0. --angle-y 0. --angle-z 0. -- select-atoms-inside-volume -r], 0, [stdout], [stderr])43 AT_CHECK([../../molecuilder -i $file -v 5 --set-shape --shape-type "sphere" --translation "10,10,10" --stretch "10., 10., 10." --angle-x 0. --angle-y 0. --angle-z 0. --create-shape --shape-name "sphere1" --select-shape-by-name "sphere1" --select-atoms-inside-volume -r], 0, [stdout], [stderr]) 44 44 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideSphere/post/allatomsoutsidesphere.xyz], 0, [ignore], [ignore]) 45 45 … … 62 62 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideSphere/pre/box.xyz $file], 0) 63 63 AT_CHECK([chmod u+w $file], 0) 64 AT_CHECK([../../molecuilder -i $file -v 5 --set-shape --shape-type "sphere" --translation "10,10,10" --stretch "10., 10., 10." --angle-x 0. --angle-y 0. --angle-z 0. -- select-atoms-inside-volume --undo -r], 0, [stdout], [stderr])64 AT_CHECK([../../molecuilder -i $file -v 5 --set-shape --shape-type "sphere" --translation "10,10,10" --stretch "10., 10., 10." --angle-x 0. --angle-y 0. --angle-z 0. --create-shape --shape-name "sphere1" --select-shape-by-name "sphere1" --select-atoms-inside-volume --undo -r], 0, [stdout], [stderr]) 65 65 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideSphere/pre/box.xyz], 0, [ignore], [ignore]) 66 66 … … 74 74 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideSphere/pre/box.xyz $file], 0) 75 75 AT_CHECK([chmod u+w $file], 0) 76 AT_CHECK([../../molecuilder -i $file -v 5 --set-shape --shape-type "sphere" --translation "10,10,10" --stretch "10., 10., 10." --angle-x 0. --angle-y 0. --angle-z 0. -- select-atoms-inside-volume --undo --redo -r], 0, [stdout], [stderr])76 AT_CHECK([../../molecuilder -i $file -v 5 --set-shape --shape-type "sphere" --translation "10,10,10" --stretch "10., 10., 10." --angle-x 0. --angle-y 0. --angle-z 0. --create-shape --shape-name "sphere1" --select-shape-by-name "sphere1" --select-atoms-inside-volume --undo --redo -r], 0, [stdout], [stderr]) 77 77 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideSphere/post/allatomsoutsidesphere.xyz], 0, [ignore], [ignore]) 78 78 -
tests/regression/Selection/Atoms/AtomsInsideSphere/testsuite-selection-select-atoms-inside-tiny-sphere.at
rd475a6 rff9e5a 41 41 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideSphere/pre/box.xyz $file], 0) 42 42 AT_CHECK([chmod u+w $file], 0) 43 AT_CHECK([../../molecuilder -i $file -v 5 --set-shape --shape-type "sphere" --translation "10,10,10" --stretch "1.65, 1.65, 1.65" --angle-x 0. --angle-y 0. --angle-z 0. -- select-atoms-inside-volume -r], 0, [stdout], [stderr])43 AT_CHECK([../../molecuilder -i $file -v 5 --set-shape --shape-type "sphere" --translation "10,10,10" --stretch "1.65, 1.65, 1.65" --angle-x 0. --angle-y 0. --angle-z 0. --create-shape --shape-name "sphere1" --select-shape-by-name "sphere1" --select-atoms-inside-volume -r], 0, [stdout], [stderr]) 44 44 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideSphere/post/allatomsoutsidetinysphere.xyz], 0, [ignore], [ignore]) 45 45 … … 62 62 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideSphere/pre/box.xyz $file], 0) 63 63 AT_CHECK([chmod u+w $file], 0) 64 AT_CHECK([../../molecuilder -i $file -v 5 --set-shape --shape-type "sphere" --translation "10,10,10" --stretch "1.65, 1.65, 1.65" --angle-x 0. --angle-y 0. --angle-z 0. -- select-atoms-inside-volume --undo -r], 0, [stdout], [stderr])64 AT_CHECK([../../molecuilder -i $file -v 5 --set-shape --shape-type "sphere" --translation "10,10,10" --stretch "1.65, 1.65, 1.65" --angle-x 0. --angle-y 0. --angle-z 0. --create-shape --shape-name "sphere1" --select-shape-by-name "sphere1" --select-atoms-inside-volume --undo -r], 0, [stdout], [stderr]) 65 65 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideSphere/pre/box.xyz], 0, [ignore], [ignore]) 66 66 … … 74 74 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideSphere/pre/box.xyz $file], 0) 75 75 AT_CHECK([chmod u+w $file], 0) 76 AT_CHECK([../../molecuilder -i $file -v 5 --set-shape --shape-type "sphere" --translation "10,10,10" --stretch "1.65, 1.65, 1.65" --angle-x 0. --angle-y 0. --angle-z 0. -- select-atoms-inside-volume --undo --redo -r], 0, [stdout], [stderr])76 AT_CHECK([../../molecuilder -i $file -v 5 --set-shape --shape-type "sphere" --translation "10,10,10" --stretch "1.65, 1.65, 1.65" --angle-x 0. --angle-y 0. --angle-z 0. --create-shape --shape-name "sphere1" --select-shape-by-name "sphere1" --select-atoms-inside-volume --undo --redo -r], 0, [stdout], [stderr]) 77 77 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideSphere/post/allatomsoutsidetinysphere.xyz], 0, [ignore], [ignore]) 78 78 -
tests/regression/Selection/Atoms/AtomsInsideSphere/testsuite-selection-unselect-atoms-inside-sphere.at
rd475a6 rff9e5a 42 42 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideSphere/pre/box.xyz $file], 0) 43 43 AT_CHECK([chmod u+w $file], 0) 44 AT_CHECK([../../molecuilder -i $file -v 5 --select-all-atoms --set-shape --shape-type "sphere" --translation "10,10,10" --stretch "10,10,10" --angle-x 0. --angle-y 0. --angle-z 0. -- unselect-atoms-inside-volume -r], 0, [stdout], [stderr])44 AT_CHECK([../../molecuilder -i $file -v 5 --select-all-atoms --set-shape --shape-type "sphere" --translation "10,10,10" --stretch "10,10,10" --angle-x 0. --angle-y 0. --angle-z 0. --create-shape --shape-name "sphere1" --select-shape-by-name "sphere1" --unselect-atoms-inside-volume -r], 0, [stdout], [stderr]) 45 45 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideSphere/post/allatomsinsidesphere.xyz], 0, [ignore], [ignore]) 46 46 … … 63 63 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideSphere/pre/box.xyz $file], 0) 64 64 AT_CHECK([chmod u+w $file], 0) 65 AT_CHECK([../../molecuilder -i $file -v 5 --select-all-atoms --set-shape --shape-type "sphere" --translation "10,10,10" --stretch "10,10,10" --angle-x 0. --angle-y 0. --angle-z 0. -- unselect-atoms-inside-volume --undo -r], 0, [stdout], [stderr])65 AT_CHECK([../../molecuilder -i $file -v 5 --select-all-atoms --set-shape --shape-type "sphere" --translation "10,10,10" --stretch "10,10,10" --angle-x 0. --angle-y 0. --angle-z 0. --create-shape --shape-name "sphere1" --select-shape-by-name "sphere1" --unselect-atoms-inside-volume --undo -r], 0, [stdout], [stderr]) 66 66 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideSphere/post/empty.xyz], 0, [ignore], [ignore]) 67 67 … … 75 75 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideSphere/pre/box.xyz $file], 0) 76 76 AT_CHECK([chmod u+w $file], 0) 77 AT_CHECK([../../molecuilder -i $file -v 5 --select-all-atoms --set-shape --shape-type "sphere" --translation "10,10,10" --stretch "10,10,10" --angle-x 0. --angle-y 0. --angle-z 0. -- unselect-atoms-inside-volume --undo --redo -r], 0, [stdout], [stderr])77 AT_CHECK([../../molecuilder -i $file -v 5 --select-all-atoms --set-shape --shape-type "sphere" --translation "10,10,10" --stretch "10,10,10" --angle-x 0. --angle-y 0. --angle-z 0. --create-shape --shape-name "sphere1" --select-shape-by-name "sphere1" --unselect-atoms-inside-volume --undo --redo -r], 0, [stdout], [stderr]) 78 78 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideSphere/post/allatomsinsidesphere.xyz], 0, [ignore], [ignore]) 79 79 -
tests/regression/Selection/Atoms/AtomsInsideSphere/testsuite-selection-unselect-atoms-inside-tiny-sphere.at
rd475a6 rff9e5a 41 41 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideSphere/pre/box.xyz $file], 0) 42 42 AT_CHECK([chmod u+w $file], 0) 43 AT_CHECK([../../molecuilder -i $file -v 5 --select-all-atoms --set-shape --shape-type "sphere" --translation "10,10,10" --stretch "1.65, 1.65, 1.65" --angle-x 0. --angle-y 0. --angle-z 0. -- unselect-atoms-inside-volume -r], 0, [stdout], [stderr])43 AT_CHECK([../../molecuilder -i $file -v 5 --select-all-atoms --set-shape --shape-type "sphere" --translation "10,10,10" --stretch "1.65, 1.65, 1.65" --angle-x 0. --angle-y 0. --angle-z 0. --create-shape --shape-name "sphere1" --select-shape-by-name "sphere1" --unselect-atoms-inside-volume -r], 0, [stdout], [stderr]) 44 44 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideSphere/post/allatomsinsidetinysphere.xyz], 0, [ignore], [ignore]) 45 45 … … 62 62 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideSphere/pre/box.xyz $file], 0) 63 63 AT_CHECK([chmod u+w $file], 0) 64 AT_CHECK([../../molecuilder -i $file -v 5 --select-all-atoms --set-shape --shape-type "sphere" --translation "10,10,10" --stretch "1.65, 1.65, 1.65" --angle-x 0. --angle-y 0. --angle-z 0. -- unselect-atoms-inside-volume --undo -r], 0, [stdout], [stderr])64 AT_CHECK([../../molecuilder -i $file -v 5 --select-all-atoms --set-shape --shape-type "sphere" --translation "10,10,10" --stretch "1.65, 1.65, 1.65" --angle-x 0. --angle-y 0. --angle-z 0. --create-shape --shape-name "sphere1" --select-shape-by-name "sphere1" --unselect-atoms-inside-volume --undo -r], 0, [stdout], [stderr]) 65 65 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideSphere/post/empty.xyz], 0, [ignore], [ignore]) 66 66 … … 74 74 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideSphere/pre/box.xyz $file], 0) 75 75 AT_CHECK([chmod u+w $file], 0) 76 AT_CHECK([../../molecuilder -i $file -v 5 --select-all-atoms --set-shape --shape-type "sphere" --translation "10,10,10" --stretch "1.65, 1.65, 1.65" --angle-x 0. --angle-y 0. --angle-z 0. -- unselect-atoms-inside-volume --undo --redo -r], 0, [stdout], [stderr])76 AT_CHECK([../../molecuilder -i $file -v 5 --select-all-atoms --set-shape --shape-type "sphere" --translation "10,10,10" --stretch "1.65, 1.65, 1.65" --angle-x 0. --angle-y 0. --angle-z 0. --create-shape --shape-name "sphere1" --select-shape-by-name "sphere1" --unselect-atoms-inside-volume --undo --redo -r], 0, [stdout], [stderr]) 77 77 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideSphere/post/allatomsinsidetinysphere.xyz], 0, [ignore], [ignore]) 78 78
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