- Timestamp:
- Nov 19, 2012, 10:27:51 AM (12 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:
- d5307b
- Parents:
- 286a967 (diff), 315351 (diff)
Note: this is a merge changeset, the changes displayed below correspond to the merge itself.
Use the(diff)links above to see all the changes relative to each parent. - Location:
- tests
- Files:
-
- 12 edited
-
Python/AllActions/options.dat (modified) (3 diffs)
-
regression/Analysis/DipoleCorrelation-DiscreteAngles/testsuite-analysis-dipole-correlation-discrete-angles.at (modified) (1 diff)
-
regression/Atoms/RemoveCuboid/testsuite-atoms-remove-cuboid.at (modified) (6 diffs)
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regression/Atoms/RemoveSphere/testsuite-atoms-remove-sphere.at (modified) (6 diffs)
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regression/Filling/SphericalSurface/testsuite-molecules-fill-spherical-surface.at (modified) (3 diffs)
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regression/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-select-atoms-inside-cuboid-with-defaults.at (modified) (3 diffs)
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regression/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-select-atoms-inside-cuboid.at (modified) (3 diffs)
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regression/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-unselect-atoms-inside-cuboid.at (modified) (3 diffs)
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regression/Selection/Atoms/AtomsInsideSphere/testsuite-selection-select-atoms-inside-sphere.at (modified) (3 diffs)
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regression/Selection/Atoms/AtomsInsideSphere/testsuite-selection-select-atoms-inside-tiny-sphere.at (modified) (3 diffs)
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regression/Selection/Atoms/AtomsInsideSphere/testsuite-selection-unselect-atoms-inside-sphere.at (modified) (3 diffs)
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regression/Selection/Atoms/AtomsInsideSphere/testsuite-selection-unselect-atoms-inside-tiny-sphere.at (modified) (3 diffs)
Legend:
- Unmodified
- Added
- Removed
-
tests/Python/AllActions/options.dat
r286a967 rd61161 164 164 select-molecules-by-formula "H2O" 165 165 select-molecules-by-name "water" 166 select-shape-by-name "sphere2" 166 167 server-address "127.0.0.1" 167 168 server-port "1026" … … 178 179 set-tremolo-atomdata "ATOMDATA type id x=3" 179 180 set-world-time "10" 181 shape-name "sphere1" 182 shape-op "AND" 183 shape-type "sphere" 180 184 skiplines "1" 181 185 skiplines "2" 182 186 start-step "0" 183 187 stretch-bond "1.5" 188 stretch "1. 1. 1." 184 189 suspend-in-water "1.0" 185 190 tesselation-radius "5." 186 191 time-step-zero "0" 187 192 translate-atoms "1. 0. 0." 193 translation "0. 0. 0." 188 194 unselect-atom-by-element "1" 189 195 unselect-atom-by-element "4" … … 205 211 unselect-molecules-by-formula "H2O" 206 212 unselect-molecules-by-name "water" 213 unselect-shape-by-name "cube42" 207 214 verbose "3" 208 215 verlet-integration "forces.dat" -
tests/regression/Analysis/DipoleCorrelation-DiscreteAngles/testsuite-analysis-dipole-correlation-discrete-angles.at
r286a967 rd61161 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 --select-atoms-inside-sphere 0.2 --position "5.63,5.71,5.71"--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 --create-shape --shape-name "sphere1" --shape-type "sphere" --translation "5.63,5.71,5.71" --stretch "0.2,0.2,0.2" --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
r286a967 rd61161 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 -- select-atoms-inside-cuboid "2,2,2" --position "9.78,2.64,2.64" --angle-x 0. --angle-y 0. --angle-z 0.-r], 0, [stdout], [stderr])43 AT_CHECK([../../molecuilder -i $file --create-shape --shape-name "cube1" --shape-type "cube" --translation "9.78,2.64,2.64" --stretch "2,2,2" --angle-x 0. --angle-y 0. --angle-z 0. --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 -- unselect-atoms-inside-cuboid "2,2,2" --position "9.78,2.64,2.64" --angle-x 0. --angle-y 0. --angle-z 0.-r], 0, [stdout], [stderr])50 AT_CHECK([../../molecuilder -i $file --select-all-atoms --create-shape --shape-name "cube1" --shape-type "cube" --translation "9.78,2.64,2.64" --stretch "2,2,2" --angle-x 0. --angle-y 0. --angle-z 0. --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 -- unselect-atoms-inside-cuboid "2,2,2" --position "9.78,2.64,2.64" --angle-x 0. --angle-y 0. --angle-z 0.-r --undo], 0, [stdout], [stderr])65 AT_CHECK([../../molecuilder -i $file --select-all-atoms --create-shape --shape-name "cube1" --shape-type "cube" --translation "9.78,2.64,2.64" --stretch "2,2,2" --angle-x 0. --angle-y 0. --angle-z 0. --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 -- select-atoms-inside-cuboid "2,2,2" --position "9.78,2.64,2.64" --angle-x 0. --angle-y 0. --angle-z 0.-r --undo], 0, [stdout], [stderr])71 AT_CHECK([../../molecuilder -i $file --create-shape --shape-name "cube1" --shape-type "cube" --translation "9.78,2.64,2.64" --stretch "2,2,2" --angle-x 0. --angle-y 0. --angle-z 0. --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 -- select-atoms-inside-cuboid "2,2,2" --position "9.78,2.64,2.64" --angle-x 0. --angle-y 0. --angle-z 0.-r --undo --redo], 0, [stdout], [stderr])83 AT_CHECK([../../molecuilder -i $file --create-shape --shape-name "cube1" --shape-type "cube" --translation "9.78,2.64,2.64" --stretch "2,2,2" --angle-x 0. --angle-y 0. --angle-z 0. --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 -- unselect-atoms-inside-cuboid "2,2,2" --position "9.78,2.64,2.64" --angle-x 0. --angle-y 0. --angle-z 0.-r --undo --redo], 0, [stdout], [stderr])90 AT_CHECK([../../molecuilder -i $file --select-all-atoms --create-shape --shape-name "cube1" --shape-type "cube" --translation "9.78,2.64,2.64" --stretch "2,2,2" --angle-x 0. --angle-y 0. --angle-z 0. --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
r286a967 rd61161 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 -- select-atoms-inside-sphere 7. --position "7.283585982, 3.275186040, 3.535886037" --angle-x 0. --angle-y 0. --angle-z 0.-r], 0, [stdout], [stderr])43 AT_CHECK([../../molecuilder -i $file --create-shape --shape-name "sphere1" --shape-type "sphere" --translation "7.283585982, 3.275186040, 3.535886037" --stretch "7., 7., 7." --angle-x 0. --angle-y 0. --angle-z 0. --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 -- unselect-atoms-inside-sphere 7. --position "7.283585982, 3.275186040, 3.535886037" --angle-x 0. --angle-y 0. --angle-z 0.-r], 0, [stdout], [stderr])50 AT_CHECK([../../molecuilder -i $file --select-all-atoms --create-shape --shape-name "sphere1" --shape-type "sphere" --translation "7.283585982, 3.275186040, 3.535886037" --stretch "7., 7., 7." --angle-x 0. --angle-y 0. --angle-z 0. --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 -- select-atoms-inside-sphere 7. --position "7.283585982, 3.275186040, 3.535886037" --angle-x 0. --angle-y 0. --angle-z 0.-r --undo], 0, [stdout], [stderr])65 AT_CHECK([../../molecuilder -i $file --create-shape --shape-name "sphere1" --shape-type "sphere" --translation "7.283585982, 3.275186040, 3.535886037" --stretch "7., 7., 7." --angle-x 0. --angle-y 0. --angle-z 0. --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 -- unselect-atoms-inside-sphere 7. --position "7.283585982, 3.275186040, 3.535886037" --angle-x 0. --angle-y 0. --angle-z 0.-r --undo], 0, [stdout], [stderr])71 AT_CHECK([../../molecuilder -i $file --select-all-atoms --create-shape --shape-name "sphere1" --shape-type "sphere" --translation "7.283585982, 3.275186040, 3.535886037" --stretch "7., 7., 7." --angle-x 0. --angle-y 0. --angle-z 0. --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 -- select-atoms-inside-sphere 7. --position "7.283585982, 3.275186040, 3.535886037" --angle-x 0. --angle-y 0. --angle-z 0.-r --undo --redo], 0, [stdout], [stderr])83 AT_CHECK([../../molecuilder -i $file --create-shape --shape-name "sphere1" --shape-type "sphere" --translation "7.283585982, 3.275186040, 3.535886037" --stretch "7., 7., 7." --angle-x 0. --angle-y 0. --angle-z 0. --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 -- unselect-atoms-inside-sphere 7. --position "7.283585982, 3.275186040, 3.535886037" --angle-x 0. --angle-y 0. --angle-z 0.-r --undo --redo], 0, [stdout], [stderr])90 AT_CHECK([../../molecuilder -i $file --select-all-atoms --create-shape --shape-name "sphere1" --shape-type "sphere" --translation "7.283585982, 3.275186040, 3.535886037" --stretch "7., 7., 7." --angle-x 0. --angle-y 0. --angle-z 0. --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/Filling/SphericalSurface/testsuite-molecules-fill-spherical-surface.at
r286a967 rd61161 42 42 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/SphericalSurface/pre/tensid.potentials .], 0) 43 43 AT_CHECK([chmod u+w $file], 0) 44 AT_CHECK([../../molecuilder --parse-tremolo-potentials tensid.potentials -i $file --select-all-molecules --rotate-to-principal-axis-system "0,0,-1" -- fill-spherical-surface --center "0,0,0" --radius 20.--count 200 --min-distance 3.1 --Alignment-Axis "0,0,1"], 0, [stdout], [stderr])44 AT_CHECK([../../molecuilder --parse-tremolo-potentials tensid.potentials -i $file --select-all-molecules --rotate-to-principal-axis-system "0,0,-1" --create-shape --shape-name "sphere1" --shape-type "sphere" --translation "0,0,0" --stretch "20.,20.,20." --select-shape-by-name "sphere1" --fill-surface --count 200 --min-distance 3.1 --Alignment-Axis "0,0,1"], 0, [stdout], [stderr]) 45 45 AT_CHECK([grep "200 out of 200 returned true from predicate" stdout], 0, [ignore], [ignore]) 46 46 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Filling/SphericalSurface/post/tensid.data], 0, [ignore], [ignore]) … … 56 56 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/SphericalSurface/pre/tensid.potentials .], 0) 57 57 AT_CHECK([chmod u+w $file], 0) 58 AT_CHECK([../../molecuilder --parse-tremolo-potentials tensid.potentials -i $file --select-all-molecules --rotate-to-principal-axis-system "0,0,-1" -- fill-spherical-surface --center "0,0,0" --radius 20.--count 200 --min-distance 3.1 --Alignment-Axis "0,0,1" --undo], 0, [stdout], [stderr])58 AT_CHECK([../../molecuilder --parse-tremolo-potentials tensid.potentials -i $file --select-all-molecules --rotate-to-principal-axis-system "0,0,-1" --create-shape --shape-name "sphere1" --shape-type "sphere" --translation "0,0,0" --stretch "20.,20.,20." --select-shape-by-name "sphere1" --fill-surface --count 200 --min-distance 3.1 --Alignment-Axis "0,0,1" --undo], 0, [stdout], [stderr]) 59 59 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Filling/SphericalSurface/post/$file], 0, [ignore], [ignore]) 60 60 … … 69 69 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/SphericalSurface/pre/tensid.potentials .], 0) 70 70 AT_CHECK([chmod u+w $file], 0) 71 AT_CHECK([../../molecuilder --parse-tremolo-potentials tensid.potentials -i $file --select-all-molecules --rotate-to-principal-axis-system "0,0,-1" -- fill-spherical-surface --center "0,0,0" --radius 20.--count 200 --min-distance 3.1 --Alignment-Axis "0,0,1" --undo --redo], 0, [stdout], [stderr])71 AT_CHECK([../../molecuilder --parse-tremolo-potentials tensid.potentials -i $file --select-all-molecules --rotate-to-principal-axis-system "0,0,-1" --create-shape --shape-name "sphere1" --shape-type "sphere" --translation "0,0,0" --stretch "20.,20.,20." --select-shape-by-name "sphere1" --fill-surface --count 200 --min-distance 3.1 --Alignment-Axis "0,0,1" --undo --redo], 0, [stdout], [stderr]) 72 72 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Filling/SphericalSurface/post/tensid.data], 0, [ignore], [ignore]) 73 73 -
tests/regression/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-select-atoms-inside-cuboid-with-defaults.at
r286a967 rd61161 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-atoms-inside-cuboid "10,10,10" --position "0,0,0"-r], 0, [stdout], [stderr])44 AT_CHECK([../../molecuilder -i $file -v 5 --create-shape --shape-name "cube1" --shape-type "cube" --translation "0,0,0" --stretch "10, 10, 10" --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 -- select-atoms-inside-cuboid "10,10,10" --position "0,0,0"--undo -r], 0, [stdout], [stderr])65 AT_CHECK([../../molecuilder -i $file -v 5 --create-shape --shape-name "cube1" --shape-type "cube" --translation "0,0,0" --stretch "10, 10, 10" --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 -- select-atoms-inside-cuboid "10,10,10" --position "0,0,0"--undo --redo -r], 0, [stdout], [stderr])77 AT_CHECK([../../molecuilder -i $file -v 5 --create-shape --shape-name "cube1" --shape-type "cube" --translation "0,0,0" --stretch "10, 10, 10" --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
r286a967 rd61161 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 -- select-atoms-inside-cuboid "10,10,10" --position "0,0,0" --angle-x 0 --angle-y 0 --angle-z 0-r], 0, [stdout], [stderr])43 AT_CHECK([../../molecuilder -i $file -v 5 --create-shape --shape-name "cube1" --shape-type "cube" --translation "0,0,0" --stretch "10, 10, 10" --angle-x 0. --angle-y 0. --angle-z 0. --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 -- 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])64 AT_CHECK([../../molecuilder -i $file -v 5 --create-shape --shape-name "cube1" --shape-type "cube" --translation "0,0,0" --stretch "10, 10, 10" --angle-x 0. --angle-y 0. --angle-z 0. --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 -- 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])76 AT_CHECK([../../molecuilder -i $file -v 5 --create-shape --shape-name "cube1" --shape-type "cube" --translation "0,0,0" --stretch "10, 10, 10" --angle-x 0. --angle-y 0. --angle-z 0. --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
r286a967 rd61161 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 -- unselect-atoms-inside-cuboid "10,10,10" --position "0,0,0" --angle-x 0 --angle-y 0 --angle-z0 -r], 0, [stdout], [stderr])44 AT_CHECK([../../molecuilder -i $file -v 5 --select-all-atoms --create-shape --shape-name "cube1" --shape-type "cube" --translation "0,0,0" --stretch "10, 10, 10" --angle-x 0. --angle-y 0. --angle-z 0. --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 -- 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])65 AT_CHECK([../../molecuilder -i $file -v 5 --select-all-atoms --create-shape --shape-name "cube1" --shape-type "cube" --translation "0,0,0" --stretch "10, 10, 10" --angle-x 0. --angle-y 0. --angle-z 0. --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 -- 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])77 AT_CHECK([../../molecuilder -i $file -v 5 --select-all-atoms --create-shape --shape-name "cube1" --shape-type "cube" --translation "0,0,0" --stretch "10, 10, 10" --angle-x 0. --angle-y 0. --angle-z 0. --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
r286a967 rd61161 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-atoms-inside-sphere 10 --position "10,10,10"-r], 0, [stdout], [stderr])43 AT_CHECK([../../molecuilder -i $file -v 5 --create-shape --shape-name "sphere1" --shape-type "sphere" --translation "10,10,10" --stretch "10., 10., 10." --angle-x 0. --angle-y 0. --angle-z 0. --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 -- select-atoms-inside-sphere 10 --position "10,10,10"--undo -r], 0, [stdout], [stderr])64 AT_CHECK([../../molecuilder -i $file -v 5 --create-shape --shape-name "sphere1" --shape-type "sphere" --translation "10,10,10" --stretch "10., 10., 10." --angle-x 0. --angle-y 0. --angle-z 0. --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 -- select-atoms-inside-sphere 10 --position "10,10,10"--undo --redo -r], 0, [stdout], [stderr])76 AT_CHECK([../../molecuilder -i $file -v 5 --create-shape --shape-name "sphere1" --shape-type "sphere" --translation "10,10,10" --stretch "10., 10., 10." --angle-x 0. --angle-y 0. --angle-z 0. --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
r286a967 rd61161 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-atoms-inside-sphere 1.65 --position "10,10,10"-r], 0, [stdout], [stderr])43 AT_CHECK([../../molecuilder -i $file -v 5 --create-shape --shape-name "sphere1" --shape-type "sphere" --translation "10,10,10" --stretch "1.65, 1.65, 1.65" --angle-x 0. --angle-y 0. --angle-z 0. --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 -- select-atoms-inside-sphere 1.65 --position "10,10,10"--undo -r], 0, [stdout], [stderr])64 AT_CHECK([../../molecuilder -i $file -v 5 --create-shape --shape-name "sphere1" --shape-type "sphere" --translation "10,10,10" --stretch "1.65, 1.65, 1.65" --angle-x 0. --angle-y 0. --angle-z 0. --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 -- select-atoms-inside-sphere 1.65 --position "10,10,10"--undo --redo -r], 0, [stdout], [stderr])76 AT_CHECK([../../molecuilder -i $file -v 5 --create-shape --shape-name "sphere1" --shape-type "sphere" --translation "10,10,10" --stretch "1.65, 1.65, 1.65" --angle-x 0. --angle-y 0. --angle-z 0. --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
r286a967 rd61161 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 -- unselect-atoms-inside-sphere 10 --position "10,10,10"-r], 0, [stdout], [stderr])44 AT_CHECK([../../molecuilder -i $file -v 5 --select-all-atoms --create-shape --shape-name "sphere1" --shape-type "sphere" --translation "10,10,10" --stretch "10,10,10" --angle-x 0. --angle-y 0. --angle-z 0. --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 -- unselect-atoms-inside-sphere 10 --position "10,10,10"--undo -r], 0, [stdout], [stderr])65 AT_CHECK([../../molecuilder -i $file -v 5 --select-all-atoms --create-shape --shape-name "sphere1" --shape-type "sphere" --translation "10,10,10" --stretch "10,10,10" --angle-x 0. --angle-y 0. --angle-z 0. --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 -- unselect-atoms-inside-sphere 10 --position "10,10,10"--undo --redo -r], 0, [stdout], [stderr])77 AT_CHECK([../../molecuilder -i $file -v 5 --select-all-atoms --create-shape --shape-name "sphere1" --shape-type "sphere" --translation "10,10,10" --stretch "10,10,10" --angle-x 0. --angle-y 0. --angle-z 0. --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
r286a967 rd61161 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 -- unselect-atoms-inside-sphere 1.65 --position "10,10,10"-r], 0, [stdout], [stderr])43 AT_CHECK([../../molecuilder -i $file -v 5 --select-all-atoms --create-shape --shape-name "sphere1" --shape-type "sphere" --translation "10,10,10" --stretch "1.65, 1.65, 1.65" --angle-x 0. --angle-y 0. --angle-z 0. --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 -- unselect-atoms-inside-sphere 1.65 --position "10,10,10"--undo -r], 0, [stdout], [stderr])64 AT_CHECK([../../molecuilder -i $file -v 5 --select-all-atoms --create-shape --shape-name "sphere1" --shape-type "sphere" --translation "10,10,10" --stretch "1.65, 1.65, 1.65" --angle-x 0. --angle-y 0. --angle-z 0. --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 -- unselect-atoms-inside-sphere 1.65 --position "10,10,10"--undo --redo -r], 0, [stdout], [stderr])76 AT_CHECK([../../molecuilder -i $file -v 5 --select-all-atoms --create-shape --shape-name "sphere1" --shape-type "sphere" --translation "10,10,10" --stretch "1.65, 1.65, 1.65" --angle-x 0. --angle-y 0. --angle-z 0. --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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