Changeset e69c87 for tests/regression/Atoms
- Timestamp:
- Sep 21, 2011, 8:04:30 PM (14 years ago)
- Branches:
- Action_Thermostats, Add_AtomRandomPerturbation, Add_FitFragmentPartialChargesAction, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Added_ParseSaveFragmentResults, AddingActions_SaveParseParticleParameters, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_ParticleName_to_Atom, Adding_StructOpt_integration_tests, AtomFragments, Automaking_mpqc_open, AutomationFragmentation_failures, Candidate_v1.5.4, Candidate_v1.6.0, Candidate_v1.6.1, ChangeBugEmailaddress, ChangingTestPorts, ChemicalSpaceEvaluator, CombiningParticlePotentialParsing, Combining_Subpackages, Debian_Package_split, Debian_package_split_molecuildergui_only, Disabling_MemDebug, Docu_Python_wait, EmpiricalPotential_contain_HomologyGraph, EmpiricalPotential_contain_HomologyGraph_documentation, Enable_parallel_make_install, Enhance_userguide, Enhanced_StructuralOptimization, Enhanced_StructuralOptimization_continued, Example_ManyWaysToTranslateAtom, Exclude_Hydrogens_annealWithBondGraph, FitPartialCharges_GlobalError, Fix_BoundInBox_CenterInBox_MoleculeActions, Fix_ChargeSampling_PBC, Fix_ChronosMutex, Fix_FitPartialCharges, Fix_FitPotential_needs_atomicnumbers, Fix_ForceAnnealing, Fix_IndependentFragmentGrids, Fix_ParseParticles, Fix_ParseParticles_split_forward_backward_Actions, Fix_PopActions, Fix_QtFragmentList_sorted_selection, Fix_Restrictedkeyset_FragmentMolecule, Fix_StatusMsg, Fix_StepWorldTime_single_argument, Fix_Verbose_Codepatterns, Fix_fitting_potentials, Fixes, ForceAnnealing_goodresults, ForceAnnealing_oldresults, ForceAnnealing_tocheck, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, FragmentAction_writes_AtomFragments, FragmentMolecule_checks_bonddegrees, GeometryObjects, Gui_Fixes, Gui_displays_atomic_force_velocity, ImplicitCharges, IndependentFragmentGrids, IndependentFragmentGrids_IndividualZeroInstances, IndependentFragmentGrids_IntegrationTest, IndependentFragmentGrids_Sole_NN_Calculation, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, JobMarket_unresolvable_hostname_fix, MoreRobust_FragmentAutomation, ODR_violation_mpqc_open, PartialCharges_OrthogonalSummation, PdbParser_setsAtomName, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, Rewrite_FitPartialCharges, RotateToPrincipalAxisSystem_UndoRedo, SaturateAtoms_findBestMatching, SaturateAtoms_singleDegree, StoppableMakroAction, Subpackage_CodePatterns, Subpackage_JobMarket, Subpackage_LinearAlgebra, Subpackage_levmar, Subpackage_mpqc_open, Subpackage_vmg, Switchable_LogView, ThirdParty_MPQC_rebuilt_buildsystem, TrajectoryDependenant_MaxOrder, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, TremoloParser_setsAtomName, Ubuntu_1604_changes, stable
- Children:
- 520f93
- Parents:
- caeeb8
- git-author:
- Frederik Heber <heber@…> (04/27/11 12:06:33)
- git-committer:
- Frederik Heber <heber@…> (09/21/11 20:04:30)
- Location:
- tests/regression/Atoms
- Files:
-
- 5 edited
- 10 moved
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Add/testsuite-atoms-add.at (modified) (2 diffs)
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ChangeElement/testsuite-atoms-change-element.at (modified) (3 diffs)
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Remove/testsuite-atoms-remove.at (modified) (3 diffs)
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RemoveCuboid/post/test-cuboid.xyz-sorted (moved) (moved from tests/regression/Atoms/RemoveInsideCuboid/post/test-cuboid.xyz-sorted )
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RemoveCuboid/post/test-withoutcuboid.xyz-sorted (moved) (moved from tests/regression/Atoms/RemoveInsideCuboid/post/test-withoutcuboid.xyz-sorted )
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RemoveCuboid/post/test.xyz-sorted (moved) (moved from tests/regression/Atoms/RemoveInsideCuboid/post/test.xyz-sorted )
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RemoveCuboid/pre/test.xyz (moved) (moved from tests/regression/Atoms/RemoveInsideCuboid/pre/test.xyz )
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RemoveCuboid/testsuite-atoms-remove-cuboid.at (moved) (moved from tests/regression/Atoms/RemoveInsideCuboid/testsuite-atoms-remove-inside-cuboid.at ) (1 diff)
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RemoveSphere/post/test-sphere.xyz-sorted (moved) (moved from tests/regression/Atoms/RemoveInsideSphere/post/test-sphere.xyz-sorted )
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RemoveSphere/post/test-withoutsphere.xyz-sorted (moved) (moved from tests/regression/Atoms/RemoveInsideSphere/post/test-withoutsphere.xyz-sorted )
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RemoveSphere/post/test.xyz-sorted (moved) (moved from tests/regression/Atoms/RemoveInsideSphere/post/test.xyz-sorted )
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RemoveSphere/pre/test.xyz (moved) (moved from tests/regression/Atoms/RemoveInsideSphere/pre/test.xyz )
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RemoveSphere/testsuite-atoms-remove-sphere.at (moved) (moved from tests/regression/Atoms/RemoveInsideSphere/testsuite-atoms-remove-inside-sphere.at ) (1 diff)
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Translation/testsuite-atoms-translation.at (modified) (3 diffs)
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testsuite-atoms.at (modified) (1 diff)
Legend:
- Unmodified
- Added
- Removed
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tests/regression/Atoms/Add/testsuite-atoms-add.at
rcaeeb8 re69c87 9 9 AT_CHECK([file=test.pdb; diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Add/post/test.pdb], 0, [ignore], [ignore]) 10 10 AT_CHECK([file=test.xyz; diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Add/post/test.xyz], 0, [ignore], [ignore]) 11 AT_CLEANUP 12 13 14 AT_SETUP([Atoms - adding atom with Undo]) 15 AT_KEYWORDS([atoms]) 16 11 17 AT_CHECK([../../molecuilder -i empty.conf -o pcp -a 1 --domain-position "10., 10., 10." --undo], 0, [ignore], [ignore]) 12 18 AT_CHECK([file=empty.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Add/post/empty.conf], 0, [ignore], [ignore]) 19 13 20 AT_CLEANUP 14 AT_SETUP([Atoms - adding atom with Undo/Redo]) 21 22 23 AT_SETUP([Atoms - adding atom with Redo]) 15 24 AT_KEYWORDS([atoms]) 25 16 26 AT_CHECK([../../molecuilder -i test.conf -o mpqc pcp xyz tremolo pdb -a 1 --domain-position "10., 10., 10." --undo --redo], 0, [ignore], [ignore]) 17 27 AT_CHECK([file=test.conf; diff -I '#.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Add/post/test.conf], 0, [ignore], [ignore]) … … 20 30 AT_CHECK([file=test.pdb; diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Add/post/test.pdb], 0, [ignore], [ignore]) 21 31 AT_CHECK([file=test.xyz; diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Add/post/test.xyz], 0, [ignore], [ignore]) 32 22 33 AT_CLEANUP 34 23 35 24 36 AT_SETUP([Atoms - adding outside boundary fails]) 25 37 AT_KEYWORDS([atoms,boundary]) 38 26 39 AT_CHECK([../../molecuilder -i test2.conf -o mpqc pcp xyz tremolo pdb -a 1 --domain-position "0., 0., -1."], 134, [ignore], [ignore]) 40 27 41 AT_CLEANUP -
tests/regression/Atoms/ChangeElement/testsuite-atoms-change-element.at
rcaeeb8 re69c87 1 1 ### change the element 2 2 3 AT_SETUP([Atoms - Changing element with Undo/Redo])3 AT_SETUP([Atoms - Changing element]) 4 4 AT_KEYWORDS([atoms]) 5 5 … … 10 10 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/ChangeElement/post/test.xyz], 0, [ignore], [ignore]) 11 11 12 AT_CLEANUP 13 14 15 AT_SETUP([Atoms - Changing element with Undo]) 16 AT_KEYWORDS([atoms]) 17 12 18 file=test.xyz 13 19 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/ChangeElement/pre/test.xyz $file], 0) … … 15 21 AT_CHECK([../../molecuilder -i $file --select-atom-by-id 0 -E 6 --undo], 0, [ignore], [ignore]) 16 22 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/ChangeElement/post/test-undo.xyz], 0, [ignore], [ignore]) 23 24 AT_CLEANUP 25 26 27 AT_SETUP([Atoms - Changing element with Redo]) 28 AT_KEYWORDS([atoms]) 17 29 18 30 file=test.xyz -
tests/regression/Atoms/Remove/testsuite-atoms-remove.at
rcaeeb8 re69c87 1 1 ### remove atom 2 2 3 AT_SETUP([Atoms - Atom removal with Undo/Redo])3 AT_SETUP([Atoms - Atom removal]) 4 4 AT_KEYWORDS([atoms]) 5 5 … … 12 12 AT_CHECK([file=test.xyz; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Remove/post/test.xyz], 0, [ignore], [ignore]) 13 13 14 AT_CLEANUP 15 16 17 AT_SETUP([Atoms - Atom removal with Undo]) 18 AT_KEYWORDS([atoms]) 19 14 20 file=test.conf 15 21 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Remove/pre/test.conf $file], 0) … … 17 23 AT_CHECK([../../molecuilder -i $file --select-atom-by-id 0 -r --undo], 0, [ignore], [ignore]) 18 24 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Remove/pre/test.conf], 0, [ignore], [ignore]) 25 26 AT_CLEANUP 27 28 29 AT_SETUP([Atoms - Atom removal with Redo]) 30 AT_KEYWORDS([atoms]) 19 31 20 32 file=test.conf -
tests/regression/Atoms/RemoveCuboid/testsuite-atoms-remove-cuboid.at
rcaeeb8 re69c87 1 ### Removing atoms inside cuboid1 ### Removing atoms inside and outside of cuboid 2 2 3 AT_SETUP([Atoms - Removing cuboid of atoms with Undo/Redo])3 AT_SETUP([Atoms - Removing cuboid of atoms]) 4 4 AT_KEYWORDS([atoms]) 5 5 6 6 file=test-withoutcuboid.xyz 7 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Remove InsideCuboid/pre/test.xyz $file], 0)7 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveCuboid/pre/test.xyz $file], 0) 8 8 AT_CHECK([chmod u+w $file], 0) 9 9 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]) 10 10 AT_CHECK([sort -n $file | grep -v -E "^[[[:digit:]]]+" | grep -v "Created by" >test-withoutcuboid.xyz-sorted], 0, [ignore], [ignore]) 11 AT_CHECK([file=test-withoutcuboid.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Remove InsideCuboid/post/test-withoutcuboid.xyz-sorted], 0, [ignore], [ignore])11 AT_CHECK([file=test-withoutcuboid.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveCuboid/post/test-withoutcuboid.xyz-sorted], 0, [ignore], [ignore]) 12 12 13 13 file=test-cuboid.xyz 14 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Remove InsideCuboid/pre/test.xyz $file], 0)14 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveCuboid/pre/test.xyz $file], 0) 15 15 AT_CHECK([chmod u+w $file], 0) 16 16 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]) 17 17 AT_CHECK([sort -n $file | grep -v -E "^[[[:digit:]]]+" | grep -v "Created by" >test-cuboid.xyz-sorted], 0, [ignore], [ignore]) 18 AT_CHECK([file=test-cuboid.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Remove InsideCuboid/post/test-cuboid.xyz-sorted], 0, [ignore], [ignore])18 AT_CHECK([file=test-cuboid.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveCuboid/post/test-cuboid.xyz-sorted], 0, [ignore], [ignore]) 19 19 AT_CHECK([cat test-cuboid.xyz-sorted test-withoutcuboid.xyz-sorted | sort -n >test.xyz-sorted], 0, [ignore], [ignore]) 20 AT_CHECK([file=test.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveInsideCuboid/post/test.xyz-sorted], 0, [ignore], [ignore]) 20 AT_CHECK([file=test.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveCuboid/post/test.xyz-sorted], 0, [ignore], [ignore]) 21 22 AT_CLEANUP 23 24 25 AT_SETUP([Atoms - Removing cuboid of atoms with Undo]) 26 AT_KEYWORDS([atoms]) 21 27 22 28 file=test.xyz 23 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveInsideCuboid/pre/test.xyz $file], 0) 29 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveCuboid/pre/test.xyz $file], 0) 30 AT_CHECK([chmod u+w $file], 0) 31 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]) 32 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveCuboid/pre/$file], 0, [ignore], [ignore]) 33 34 file=test.xyz 35 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveCuboid/pre/test.xyz $file], 0) 24 36 AT_CHECK([chmod u+w $file], 0) 25 37 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]) 26 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveInsideCuboid/pre/$file], 0, [ignore], [ignore]) 38 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveCuboid/pre/$file], 0, [ignore], [ignore]) 39 40 AT_CLEANUP 41 42 43 AT_SETUP([Atoms - Removing cuboid of atoms with Redo]) 44 AT_KEYWORDS([atoms]) 27 45 28 46 file=test-withoutcuboid.xyz 29 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Remove InsideCuboid/pre/test.xyz $file], 0)47 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveCuboid/pre/test.xyz $file], 0) 30 48 AT_CHECK([chmod u+w $file], 0) 31 49 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]) 32 50 AT_CHECK([sort -n $file | grep -v -E "^[[[:digit:]]]+" | grep -v "Created by" >test-withoutcuboid.xyz-sorted], 0, [ignore], [ignore]) 33 AT_CHECK([file=test-withoutcuboid.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveInsideCuboid/post/test-withoutcuboid.xyz-sorted], 0, [ignore], [ignore]) 34 35 file=test.xyz 36 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveInsideCuboid/pre/test.xyz $file], 0) 37 AT_CHECK([chmod u+w $file], 0) 38 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]) 39 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveInsideCuboid/pre/$file], 0, [ignore], [ignore]) 51 AT_CHECK([file=test-withoutcuboid.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveCuboid/post/test-withoutcuboid.xyz-sorted], 0, [ignore], [ignore]) 40 52 41 53 file=test-cuboid.xyz 42 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Remove InsideCuboid/pre/test.xyz $file], 0)54 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveCuboid/pre/test.xyz $file], 0) 43 55 AT_CHECK([chmod u+w $file], 0) 44 56 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]) 45 57 AT_CHECK([sort -n $file | grep -v -E "^[[[:digit:]]]+" | grep -v "Created by" >test-cuboid.xyz-sorted], 0, [ignore], [ignore]) 46 AT_CHECK([file=test-cuboid.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Remove InsideCuboid/post/test-cuboid.xyz-sorted], 0, [ignore], [ignore])58 AT_CHECK([file=test-cuboid.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveCuboid/post/test-cuboid.xyz-sorted], 0, [ignore], [ignore]) 47 59 AT_CHECK([cat test-cuboid.xyz-sorted test-withoutcuboid.xyz-sorted | sort -n >test.xyz-sorted], 0, [ignore], [ignore]) 48 AT_CHECK([file=test.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Remove InsideCuboid/post/test.xyz-sorted], 0, [ignore], [ignore])60 AT_CHECK([file=test.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveCuboid/post/test.xyz-sorted], 0, [ignore], [ignore]) 49 61 50 62 AT_CLEANUP -
tests/regression/Atoms/RemoveSphere/testsuite-atoms-remove-sphere.at
rcaeeb8 re69c87 1 ### Removing atoms inside sphere1 ### Removing atoms inside and outside of sphere 2 2 3 AT_SETUP([Atoms - Removing sphere of atoms with Undo/Redo])3 AT_SETUP([Atoms - Removing sphere of atoms]) 4 4 AT_KEYWORDS([atoms]) 5 5 6 6 file=test-withoutsphere.xyz 7 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Remove InsideSphere/pre/test.xyz $file], 0)7 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveSphere/pre/test.xyz $file], 0) 8 8 AT_CHECK([chmod u+w $file], 0) 9 9 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]) 10 10 AT_CHECK([sort -n $file | grep -v -E "^[[[:digit:]]]+" | grep -v "Created by" >test-withoutsphere.xyz-sorted], 0, [ignore], [ignore]) 11 AT_CHECK([file=test-withoutsphere.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Remove InsideSphere/post/test-withoutsphere.xyz-sorted], 0, [ignore], [ignore])11 AT_CHECK([file=test-withoutsphere.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveSphere/post/test-withoutsphere.xyz-sorted], 0, [ignore], [ignore]) 12 12 13 13 file=test-sphere.xyz 14 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Remove InsideSphere/pre/test.xyz $file], 0)14 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveSphere/pre/test.xyz $file], 0) 15 15 AT_CHECK([chmod u+w $file], 0) 16 16 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]) 17 17 AT_CHECK([sort -n $file | grep -v -E "^[[[:digit:]]]+" | grep -v "Created by" >test-sphere.xyz-sorted], 0, [ignore], [ignore]) 18 AT_CHECK([file=test-sphere.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Remove InsideSphere/post/test-sphere.xyz-sorted], 0, [ignore], [ignore])18 AT_CHECK([file=test-sphere.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveSphere/post/test-sphere.xyz-sorted], 0, [ignore], [ignore]) 19 19 AT_CHECK([cat test-sphere.xyz-sorted test-withoutsphere.xyz-sorted | sort -n >test.xyz-sorted], 0, [ignore], [ignore]) 20 AT_CHECK([file=test.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveInsideSphere/post/test.xyz-sorted], 0, [ignore], [ignore]) 20 AT_CHECK([file=test.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveSphere/post/test.xyz-sorted], 0, [ignore], [ignore]) 21 22 AT_CLEANUP 23 24 25 AT_SETUP([Atoms - Removing sphere of atoms with Undo]) 26 AT_KEYWORDS([atoms]) 21 27 22 28 file=test.xyz 23 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Remove InsideSphere/pre/test.xyz $file], 0)29 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveSphere/pre/test.xyz $file], 0) 24 30 AT_CHECK([chmod u+w $file], 0) 25 31 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]) 26 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveInsideSphere/pre/$file], 0, [ignore], [ignore]) 32 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveSphere/pre/$file], 0, [ignore], [ignore]) 33 34 file=test.xyz 35 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveSphere/pre/test.xyz $file], 0) 36 AT_CHECK([chmod u+w $file], 0) 37 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]) 38 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveSphere/pre/$file], 0, [ignore], [ignore]) 39 40 AT_CLEANUP 41 42 43 AT_SETUP([Atoms - Removing sphere of atoms with Redo]) 44 AT_KEYWORDS([atoms]) 27 45 28 46 file=test-withoutsphere.xyz 29 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Remove InsideSphere/pre/test.xyz $file], 0)47 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveSphere/pre/test.xyz $file], 0) 30 48 AT_CHECK([chmod u+w $file], 0) 31 49 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]) 32 50 AT_CHECK([sort -n $file | grep -v -E "^[[[:digit:]]]+" | grep -v "Created by" >test-withoutsphere.xyz-sorted], 0, [ignore], [ignore]) 33 AT_CHECK([file=test-withoutsphere.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveInsideSphere/post/test-withoutsphere.xyz-sorted], 0, [ignore], [ignore]) 34 35 file=test.xyz 36 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveInsideSphere/pre/test.xyz $file], 0) 37 AT_CHECK([chmod u+w $file], 0) 38 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]) 39 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveInsideSphere/pre/$file], 0, [ignore], [ignore]) 51 AT_CHECK([file=test-withoutsphere.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveSphere/post/test-withoutsphere.xyz-sorted], 0, [ignore], [ignore]) 40 52 41 53 file=test-sphere.xyz 42 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Remove InsideSphere/pre/test.xyz $file], 0)54 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveSphere/pre/test.xyz $file], 0) 43 55 AT_CHECK([chmod u+w $file], 0) 44 56 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]) 45 57 AT_CHECK([sort -n $file | grep -v -E "^[[[:digit:]]]+" | grep -v "Created by" >test-sphere.xyz-sorted], 0, [ignore], [ignore]) 46 AT_CHECK([file=test-sphere.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Remove InsideSphere/post/test-sphere.xyz-sorted], 0, [ignore], [ignore])58 AT_CHECK([file=test-sphere.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveSphere/post/test-sphere.xyz-sorted], 0, [ignore], [ignore]) 47 59 AT_CHECK([cat test-sphere.xyz-sorted test-withoutsphere.xyz-sorted | sort -n >test.xyz-sorted], 0, [ignore], [ignore]) 48 AT_CHECK([file=test.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Remove InsideSphere/post/test.xyz-sorted], 0, [ignore], [ignore])60 AT_CHECK([file=test.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveSphere/post/test.xyz-sorted], 0, [ignore], [ignore]) 49 61 50 62 AT_CLEANUP -
tests/regression/Atoms/Translation/testsuite-atoms-translation.at
rcaeeb8 re69c87 1 1 ### translation 2 2 3 AT_SETUP([Atoms - Translation with Undo/Redo])3 AT_SETUP([Atoms - Translation]) 4 4 AT_KEYWORDS([atoms]) 5 5 … … 10 10 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Translation/post/test-shifted.xyz], 0, [ignore], [ignore]) 11 11 12 AT_CLEANUP 13 14 15 AT_SETUP([Atoms - Translation with Undo]) 16 AT_KEYWORDS([atoms]) 17 12 18 file=test.xyz 13 19 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Translation/pre/test.xyz $file], 0) … … 15 21 AT_CHECK([../../molecuilder -i $file --select-all-atoms -t "1,0,0" --undo], 0, [stdout], [stderr]) 16 22 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Translation/pre/test.xyz], 0, [ignore], [ignore]) 23 24 AT_CLEANUP 25 26 27 AT_SETUP([Atoms - Translation with Redo]) 28 AT_KEYWORDS([atoms]) 17 29 18 30 file=test.xyz -
tests/regression/Atoms/testsuite-atoms.at
rcaeeb8 re69c87 13 13 m4_include([Atoms/Remove/testsuite-atoms-remove.at]) 14 14 15 # Removing atoms inside sphere16 m4_include([Atoms/Remove InsideSphere/testsuite-atoms-remove-inside-sphere.at])15 # Removing atoms inside and outside of sphere 16 m4_include([Atoms/RemoveSphere/testsuite-atoms-remove-sphere.at]) 17 17 18 # Removing atoms inside cuboid19 m4_include([Atoms/Remove InsideCuboid/testsuite-atoms-remove-inside-cuboid.at])18 # Removing atoms inside and outside of cuboid 19 m4_include([Atoms/RemoveCuboid/testsuite-atoms-remove-cuboid.at]) 20 20 21 21 # Undo and redo a translation
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