Changeset caeeb8 for tests/regression/Atoms
- Timestamp:
- Apr 27, 2011, 9:16:03 AM (14 years ago)
- Branches:
- Action_Thermostats, Add_AtomRandomPerturbation, Add_FitFragmentPartialChargesAction, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Added_ParseSaveFragmentResults, AddingActions_SaveParseParticleParameters, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_ParticleName_to_Atom, Adding_StructOpt_integration_tests, AtomFragments, Automaking_mpqc_open, AutomationFragmentation_failures, Candidate_v1.5.4, Candidate_v1.6.0, Candidate_v1.6.1, ChangeBugEmailaddress, ChangingTestPorts, ChemicalSpaceEvaluator, CombiningParticlePotentialParsing, Combining_Subpackages, Debian_Package_split, Debian_package_split_molecuildergui_only, Disabling_MemDebug, Docu_Python_wait, EmpiricalPotential_contain_HomologyGraph, EmpiricalPotential_contain_HomologyGraph_documentation, Enable_parallel_make_install, Enhance_userguide, Enhanced_StructuralOptimization, Enhanced_StructuralOptimization_continued, Example_ManyWaysToTranslateAtom, Exclude_Hydrogens_annealWithBondGraph, FitPartialCharges_GlobalError, Fix_BoundInBox_CenterInBox_MoleculeActions, Fix_ChargeSampling_PBC, Fix_ChronosMutex, Fix_FitPartialCharges, Fix_FitPotential_needs_atomicnumbers, Fix_ForceAnnealing, Fix_IndependentFragmentGrids, Fix_ParseParticles, Fix_ParseParticles_split_forward_backward_Actions, Fix_PopActions, Fix_QtFragmentList_sorted_selection, Fix_Restrictedkeyset_FragmentMolecule, Fix_StatusMsg, Fix_StepWorldTime_single_argument, Fix_Verbose_Codepatterns, Fix_fitting_potentials, Fixes, ForceAnnealing_goodresults, ForceAnnealing_oldresults, ForceAnnealing_tocheck, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, FragmentAction_writes_AtomFragments, FragmentMolecule_checks_bonddegrees, GeometryObjects, Gui_Fixes, Gui_displays_atomic_force_velocity, ImplicitCharges, IndependentFragmentGrids, IndependentFragmentGrids_IndividualZeroInstances, IndependentFragmentGrids_IntegrationTest, IndependentFragmentGrids_Sole_NN_Calculation, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, JobMarket_unresolvable_hostname_fix, MoreRobust_FragmentAutomation, ODR_violation_mpqc_open, PartialCharges_OrthogonalSummation, PdbParser_setsAtomName, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, Rewrite_FitPartialCharges, RotateToPrincipalAxisSystem_UndoRedo, SaturateAtoms_findBestMatching, SaturateAtoms_singleDegree, StoppableMakroAction, Subpackage_CodePatterns, Subpackage_JobMarket, Subpackage_LinearAlgebra, Subpackage_levmar, Subpackage_mpqc_open, Subpackage_vmg, Switchable_LogView, ThirdParty_MPQC_rebuilt_buildsystem, TrajectoryDependenant_MaxOrder, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, TremoloParser_setsAtomName, Ubuntu_1604_changes, stable
- Children:
- e69c87
- Parents:
- 23b0c2
- Location:
- tests/regression/Atoms
- Files:
-
- 1 added
- 6 edited
-
Add/testsuite-atoms-add.at (modified) (1 diff)
-
ChangeElement/post/test-undo.xyz (added)
-
ChangeElement/testsuite-atoms-change-element.at (modified) (3 diffs)
-
Remove/testsuite-atoms-remove.at (modified) (3 diffs)
-
RemoveInsideCuboid/testsuite-atoms-remove-inside-cuboid.at (modified) (4 diffs)
-
RemoveInsideSphere/testsuite-atoms-remove-inside-sphere.at (modified) (4 diffs)
-
SaveSelectedAtoms/testsuite-atoms-save-selected-atoms.at (modified) (1 diff)
Legend:
- Unmodified
- Added
- Removed
-
tests/regression/Atoms/Add/testsuite-atoms-add.at
r23b0c2 rcaeeb8 4 4 AT_KEYWORDS([atoms]) 5 5 AT_CHECK([../../molecuilder -i test.conf -o mpqc pcp xyz tremolo pdb -a 1 --domain-position "10., 10., 10."], 0, [ignore], [ignore]) 6 AT_CHECK([file=test.conf; diff -I '#.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Add/post/ $file], 0, [ignore], [ignore])7 AT_CHECK([file=test.data; diff -I '#.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Add/post/ $file], 0, [ignore], [ignore])8 AT_CHECK([file=test.in; diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Add/post/ $file], 0, [ignore], [ignore])9 AT_CHECK([file=test.pdb; diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Add/post/ $file], 0, [ignore], [ignore])10 AT_CHECK([file=test.xyz; diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Add/post/ $file], 0, [ignore], [ignore])6 AT_CHECK([file=test.conf; diff -I '#.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Add/post/test.conf], 0, [ignore], [ignore]) 7 AT_CHECK([file=test.data; diff -I '#.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Add/post/test.data], 0, [ignore], [ignore]) 8 AT_CHECK([file=test.in; diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Add/post/test.in], 0, [ignore], [ignore]) 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 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 11 AT_CHECK([../../molecuilder -i empty.conf -o pcp -a 1 --domain-position "10., 10., 10." --undo], 0, [ignore], [ignore]) 12 AT_CHECK([file=empty.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Add/post/ $file], 0, [ignore], [ignore])12 AT_CHECK([file=empty.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Add/post/empty.conf], 0, [ignore], [ignore]) 13 13 AT_CLEANUP 14 14 AT_SETUP([Atoms - adding atom with Undo/Redo]) 15 15 AT_KEYWORDS([atoms]) 16 16 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 AT_CHECK([file=test.conf; diff -I '#.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Add/post/ $file], 0, [ignore], [ignore])18 AT_CHECK([file=test.data; diff -I '#.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Add/post/ $file], 0, [ignore], [ignore])19 AT_CHECK([file=test.in; diff -I '#.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Add/post/ $file], 0, [ignore], [ignore])20 AT_CHECK([file=test.pdb; diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Add/post/ $file], 0, [ignore], [ignore])21 AT_CHECK([file=test.xyz; diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Add/post/ $file], 0, [ignore], [ignore])17 AT_CHECK([file=test.conf; diff -I '#.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Add/post/test.conf], 0, [ignore], [ignore]) 18 AT_CHECK([file=test.data; diff -I '#.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Add/post/test.data], 0, [ignore], [ignore]) 19 AT_CHECK([file=test.in; diff -I '#.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Add/post/test.in], 0, [ignore], [ignore]) 20 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 AT_CHECK([file=test.xyz; diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Add/post/test.xyz], 0, [ignore], [ignore]) 22 22 AT_CLEANUP 23 23 -
tests/regression/Atoms/ChangeElement/testsuite-atoms-change-element.at
r23b0c2 rcaeeb8 8 8 AT_CHECK([chmod u+w $file], 0) 9 9 AT_CHECK([../../molecuilder -i $file --select-atom-by-id 0 -E 6 ], 0, [ignore], [ignore]) 10 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/ChangeElement/post/ $file], 0, [ignore], [ignore])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 12 file=test.xyz … … 14 14 AT_CHECK([chmod u+w $file], 0) 15 15 AT_CHECK([../../molecuilder -i $file --select-atom-by-id 0 -E 6 --undo], 0, [ignore], [ignore]) 16 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/ChangeElement/p re/$file], 0, [ignore], [ignore])16 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/ChangeElement/post/test-undo.xyz], 0, [ignore], [ignore]) 17 17 18 18 file=test.xyz … … 20 20 AT_CHECK([chmod u+w $file], 0) 21 21 AT_CHECK([../../molecuilder -i $file --select-atom-by-id 0 -E 6 --undo --redo], 0, [ignore], [ignore]) 22 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/ChangeElement/post/ $file], 0, [ignore], [ignore])22 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/ChangeElement/post/test.xyz], 0, [ignore], [ignore]) 23 23 24 24 AT_CLEANUP -
tests/regression/Atoms/Remove/testsuite-atoms-remove.at
r23b0c2 rcaeeb8 8 8 AT_CHECK([chmod u+w $file], 0) 9 9 AT_CHECK([../../molecuilder -i $file -o mpqc pcp xyz --select-atom-by-id 0 -r], 0, [ignore], [ignore]) 10 AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Remove/post/ $file], 0, [ignore], [ignore])11 AT_CHECK([file=test.in; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Remove/post/ $file], 0, [ignore], [ignore])12 AT_CHECK([file=test.xyz; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Remove/post/ $file], 0, [ignore], [ignore])10 AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Remove/post/test.conf], 0, [ignore], [ignore]) 11 AT_CHECK([file=test.in; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Remove/post/test.in], 0, [ignore], [ignore]) 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 14 file=test.conf … … 16 16 AT_CHECK([chmod u+w $file], 0) 17 17 AT_CHECK([../../molecuilder -i $file --select-atom-by-id 0 -r --undo], 0, [ignore], [ignore]) 18 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Remove/pre/ $file], 0, [ignore], [ignore])18 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Remove/pre/test.conf], 0, [ignore], [ignore]) 19 19 20 20 file=test.conf … … 22 22 AT_CHECK([chmod u+w $file], 0) 23 23 AT_CHECK([../../molecuilder -i $file --select-atom-by-id 0 -r --undo --redo], 0, [ignore], [ignore]) 24 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Remove/post/ $file], 0, [ignore], [ignore])24 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Remove/post/test.conf], 0, [ignore], [ignore]) 25 25 26 26 AT_CLEANUP -
tests/regression/Atoms/RemoveInsideCuboid/testsuite-atoms-remove-inside-cuboid.at
r23b0c2 rcaeeb8 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/RemoveInsideCuboid/post/ $file], 0, [ignore], [ignore])11 AT_CHECK([file=test-withoutcuboid.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveInsideCuboid/post/test-withoutcuboid.xyz-sorted], 0, [ignore], [ignore]) 12 12 13 13 file=test-cuboid.xyz … … 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/RemoveInsideCuboid/post/ $file], 0, [ignore], [ignore])18 AT_CHECK([file=test-cuboid.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveInsideCuboid/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/ $file], 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]) 21 21 22 22 file=test.xyz … … 31 31 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 32 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/ $file], 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 34 35 35 file=test.xyz … … 44 44 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 45 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/RemoveInsideCuboid/post/ $file], 0, [ignore], [ignore])46 AT_CHECK([file=test-cuboid.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveInsideCuboid/post/test-cuboid.xyz-sorted], 0, [ignore], [ignore]) 47 47 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/RemoveInsideCuboid/post/ $file], 0, [ignore], [ignore])48 AT_CHECK([file=test.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveInsideCuboid/post/test.xyz-sorted], 0, [ignore], [ignore]) 49 49 50 50 AT_CLEANUP -
tests/regression/Atoms/RemoveInsideSphere/testsuite-atoms-remove-inside-sphere.at
r23b0c2 rcaeeb8 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/RemoveInsideSphere/post/ $file], 0, [ignore], [ignore])11 AT_CHECK([file=test-withoutsphere.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveInsideSphere/post/test-withoutsphere.xyz-sorted], 0, [ignore], [ignore]) 12 12 13 13 file=test-sphere.xyz … … 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/RemoveInsideSphere/post/ $file], 0, [ignore], [ignore])18 AT_CHECK([file=test-sphere.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveInsideSphere/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/ $file], 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]) 21 21 22 22 file=test.xyz … … 31 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 --redo], 0, [stdout], [stderr]) 32 32 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/ $file], 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 34 35 35 file=test.xyz … … 44 44 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 45 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/RemoveInsideSphere/post/ $file], 0, [ignore], [ignore])46 AT_CHECK([file=test-sphere.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveInsideSphere/post/test-sphere.xyz-sorted], 0, [ignore], [ignore]) 47 47 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/RemoveInsideSphere/post/ $file], 0, [ignore], [ignore])48 AT_CHECK([file=test.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveInsideSphere/post/test.xyz-sorted], 0, [ignore], [ignore]) 49 49 50 50 AT_CLEANUP -
tests/regression/Atoms/SaveSelectedAtoms/testsuite-atoms-save-selected-atoms.at
r23b0c2 rcaeeb8 6 6 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/SaveSelectedAtoms/pre/test.xyz .], 0) 7 7 AT_CHECK([../../molecuilder -i test.xyz --select-atom-by-id 0 --save-selected-atoms testsave.xyz], 0, [stdout], [stderr]) 8 AT_CHECK([file=testsave.xyz; diff -I '.*Created by.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/SaveSelectedAtoms/post/ $file], 0, [ignore], [ignore])8 AT_CHECK([file=testsave.xyz; diff -I '.*Created by.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/SaveSelectedAtoms/post/testsave.xyz], 0, [ignore], [ignore]) 9 9 10 10 AT_CLEANUP
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