Changeset e69c87 for tests/regression/Molecules
- 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/Molecules
- Files:
-
- 7 added
- 1 deleted
- 8 edited
-
BondFile/testsuite-molecules-bond-file.at (deleted)
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BondFile/testsuite-molecules-fragmentation-bond-file.at (added)
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BondFile/testsuite-molecules-tremolo-dbond-file.at (added)
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Copy/post/tensid-undo.data (added)
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Copy/post/test-undo.xyz (added)
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Copy/testsuite-molecules-copy-molecule.at (modified) (3 diffs)
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RotateAroundOrigin/testsuite-molecules-rotate-around-origin.at (modified) (1 diff)
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RotateAroundSelf/testsuite-molecules-rotate-around-self.at (modified) (1 diff)
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RotateToPrincipalAxisSystem/testsuite-molecules-rotate-to-principal-axis-system.at (modified) (1 diff)
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Translation-Periodic/post/test-undo.conf (added)
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Translation-Periodic/testsuite-molecules-translation-periodic.at (modified) (1 diff)
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Translation/post/test-undo.conf (added)
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Translation/post/test2-undo.conf (added)
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Translation/testsuite-molecules-translation.at (modified) (1 diff)
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VerletIntegration/testsuite-molecules-verlet-integration.at (modified) (1 diff)
-
testsuite-molecules.at (modified) (1 diff)
Legend:
- Unmodified
- Added
- Removed
-
tests/regression/Molecules/Copy/testsuite-molecules-copy-molecule.at
rcaeeb8 re69c87 1 1 ### copy molecule 2 2 3 AT_SETUP([Molecules - Copy molecule with Undo/Redo])3 AT_SETUP([Molecules - Copy molecule]) 4 4 AT_KEYWORDS([Molecules]) 5 5 … … 10 10 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/Copy/post/test-copy.xyz], 0, [ignore], [ignore]) 11 11 12 file=tensid.data 13 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/Copy/pre/tensid.data $file], 0) 14 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/Copy/pre/tensid.potentials .], 0) 15 AT_CHECK([chmod u+w $file], 0) 16 AT_CHECK([../../molecuilder --parse-tremolo-potentials tensid.potentials -i $file --copy-molecule 0 --position "0,0,10"], 0, [stdout], [stderr]) 17 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/Copy/post/tensid.data], 0, [ignore], [ignore]) 18 19 AT_CLEANUP 20 21 22 AT_SETUP([Molecules - Copy molecule with Undo]) 23 AT_KEYWORDS([Molecules]) 24 12 25 file=test-copy.xyz 13 26 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/Copy/pre/test.xyz $file], 0) 14 27 AT_CHECK([chmod u+w $file], 0) 15 28 AT_CHECK([../../molecuilder -i $file --copy-molecule 0 --position "0,0,10" --undo], 0, [stdout], [stderr]) 16 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/Copy/pre/test.xyz], 0, [ignore], [ignore]) 29 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/Copy/post/test-undo.xyz], 0, [ignore], [ignore]) 30 31 file=tensid.data 32 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/Copy/pre/tensid.data $file], 0) 33 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/Copy/pre/tensid.potentials .], 0) 34 AT_CHECK([chmod u+w $file], 0) 35 AT_CHECK([../../molecuilder --parse-tremolo-potentials tensid.potentials -i $file --copy-molecule 0 --position "0,0,10" --undo], 0, [stdout], [stderr]) 36 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/Copy/post/tensid-undo.data], 0, [ignore], [ignore]) 37 38 AT_CLEANUP 39 40 41 AT_SETUP([Molecules - Copy molecule with Redo]) 42 AT_KEYWORDS([Molecules]) 17 43 18 44 file=test-copy.xyz … … 26 52 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/Copy/pre/tensid.potentials .], 0) 27 53 AT_CHECK([chmod u+w $file], 0) 28 AT_CHECK([../../molecuilder --parse-tremolo-potentials tensid.potentials -i $file --copy-molecule 0 --position "0,0,10" ], 0, [stdout], [stderr])54 AT_CHECK([../../molecuilder --parse-tremolo-potentials tensid.potentials -i $file --copy-molecule 0 --position "0,0,10" --undo --redo], 0, [stdout], [stderr]) 29 55 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/Copy/post/tensid.data], 0, [ignore], [ignore]) 30 56 -
tests/regression/Molecules/RotateAroundOrigin/testsuite-molecules-rotate-around-origin.at
rcaeeb8 re69c87 30 30 31 31 AT_CLEANUP 32 33 34 AT_SETUP([Molecules - Rotate around origin with Undo]) 35 AT_KEYWORDS([Molecules]) 36 37 file=test.xyz 38 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundOrigin/pre/test.xyz $file], 0) 39 AT_CHECK([chmod u+w $file], 0) 40 AT_CHECK([../../molecuilder -i $file --select-all-atoms --rotate-around-origin 90. --position "0,0,1" --undo], 0, [stdout], [stderr]) 41 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundOrigin/pre/test.xyz], 0, [ignore], [ignore]) 42 43 file=test.xyz 44 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundOrigin/pre/test.xyz $file], 0) 45 AT_CHECK([chmod u+w $file], 0) 46 AT_CHECK([../../molecuilder -i $file --select-all-atoms --rotate-around-origin 180. --position "0,0,1" --undo], 0, [stdout], [stderr]) 47 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundOrigin/pre/test.xyz], 0, [ignore], [ignore]) 48 49 file=test.xyz 50 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundOrigin/pre/test.xyz $file], 0) 51 AT_CHECK([chmod u+w $file], 0) 52 AT_CHECK([../../molecuilder -i $file --select-all-atoms --rotate-around-origin 360. --position "0,0,1" --undo], 0, [stdout], [stderr]) 53 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundOrigin/pre/test.xyz], 0, [ignore], [ignore]) 54 55 file=test.xyz 56 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundOrigin/pre/test.xyz $file], 0) 57 AT_CHECK([chmod u+w $file], 0) 58 AT_CHECK([../../molecuilder -i $file --select-all-atoms --rotate-around-origin 20. --position "1,2,1" --undo], 0, [stdout], [stderr]) 59 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundOrigin/pre/test.xyz], 0, [ignore], [ignore]) 60 61 AT_CLEANUP 62 63 64 AT_SETUP([Molecules - Rotate around origin with Redo]) 65 AT_KEYWORDS([Molecules]) 66 67 file=test.xyz 68 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundOrigin/pre/test.xyz $file], 0) 69 AT_CHECK([chmod u+w $file], 0) 70 AT_CHECK([../../molecuilder -i $file --select-all-atoms --rotate-around-origin 90. --position "0,0,1" --undo --redo], 0, [stdout], [stderr]) 71 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundOrigin/post/test-rotated-z90.xyz], 0, [ignore], [ignore]) 72 73 file=test.xyz 74 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundOrigin/pre/test.xyz $file], 0) 75 AT_CHECK([chmod u+w $file], 0) 76 AT_CHECK([../../molecuilder -i $file --select-all-atoms --rotate-around-origin 180. --position "0,0,1" --undo --redo], 0, [stdout], [stderr]) 77 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundOrigin/post/test-rotated-z180.xyz], 0, [ignore], [ignore]) 78 79 file=test.xyz 80 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundOrigin/pre/test.xyz $file], 0) 81 AT_CHECK([chmod u+w $file], 0) 82 AT_CHECK([../../molecuilder -i $file --select-all-atoms --rotate-around-origin 360. --position "0,0,1" --undo --redo], 0, [stdout], [stderr]) 83 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundOrigin/post/test-rotated-z360.xyz], 0, [ignore], [ignore]) 84 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundOrigin/pre/test.xyz], 0, [ignore], [ignore]) 85 86 file=test.xyz 87 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundOrigin/pre/test.xyz $file], 0) 88 AT_CHECK([chmod u+w $file], 0) 89 AT_CHECK([../../molecuilder -i $file --select-all-atoms --rotate-around-origin 20. --position "1,2,1" --undo --redo], 0, [stdout], [stderr]) 90 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundOrigin/post/test-rotated-xYz20.xyz], 0, [ignore], [ignore]) 91 92 AT_CLEANUP -
tests/regression/Molecules/RotateAroundSelf/testsuite-molecules-rotate-around-self.at
rcaeeb8 re69c87 30 30 31 31 AT_CLEANUP 32 33 34 AT_SETUP([Molecules - Rotate around self with Undo]) 35 AT_KEYWORDS([Molecules]) 36 37 file=test.xyz 38 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundSelf/pre/test.xyz $file], 0) 39 AT_CHECK([chmod u+w $file], 0) 40 AT_CHECK([../../molecuilder -i $file --select-all-molecules --rotate-around-self 90. --axis "0,0,1" --undo], 0, [stdout], [stderr]) 41 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundSelf/pre/test.xyz], 0, [ignore], [ignore]) 42 43 file=test.xyz 44 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundSelf/pre/test.xyz $file], 0) 45 AT_CHECK([chmod u+w $file], 0) 46 AT_CHECK([../../molecuilder -i $file --select-all-molecules --rotate-around-self 180. --axis "0,0,1" --undo], 0, [stdout], [stderr]) 47 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundSelf/pre/test.xyz], 0, [ignore], [ignore]) 48 49 file=test.xyz 50 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundSelf/pre/test.xyz $file], 0) 51 AT_CHECK([chmod u+w $file], 0) 52 AT_CHECK([../../molecuilder -i $file --select-all-molecules --rotate-around-self 360. --axis "0,0,1" --undo], 0, [stdout], [stderr]) 53 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundSelf/pre/test.xyz], 0, [ignore], [ignore]) 54 55 file=test.xyz 56 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundSelf/pre/test.xyz $file], 0) 57 AT_CHECK([chmod u+w $file], 0) 58 AT_CHECK([../../molecuilder -i $file --select-all-molecules --rotate-around-self 20. --axis "1,2,1" --undo], 0, [stdout], [stderr]) 59 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundSelf/pre/test.xyz], 0, [ignore], [ignore]) 60 61 AT_CLEANUP 62 63 64 AT_SETUP([Molecules - Rotate around self with Redo]) 65 AT_KEYWORDS([Molecules]) 66 67 file=test.xyz 68 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundSelf/pre/test.xyz $file], 0) 69 AT_CHECK([chmod u+w $file], 0) 70 AT_CHECK([../../molecuilder -i $file --select-all-molecules --rotate-around-self 90. --axis "0,0,1" --undo --redo], 0, [stdout], [stderr]) 71 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundSelf/post/test-rotated-z90.xyz], 0, [ignore], [ignore]) 72 73 file=test.xyz 74 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundSelf/pre/test.xyz $file], 0) 75 AT_CHECK([chmod u+w $file], 0) 76 AT_CHECK([../../molecuilder -i $file --select-all-molecules --rotate-around-self 180. --axis "0,0,1" --undo --redo], 0, [stdout], [stderr]) 77 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundSelf/post/test-rotated-z180.xyz], 0, [ignore], [ignore]) 78 79 file=test.xyz 80 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundSelf/pre/test.xyz $file], 0) 81 AT_CHECK([chmod u+w $file], 0) 82 AT_CHECK([../../molecuilder -i $file --select-all-molecules --rotate-around-self 360. --axis "0,0,1" --undo --redo], 0, [stdout], [stderr]) 83 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundSelf/post/test-rotated-z360.xyz], 0, [ignore], [ignore]) 84 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundSelf/pre/test.xyz], 0, [ignore], [ignore]) 85 86 file=test.xyz 87 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundSelf/pre/test.xyz $file], 0) 88 AT_CHECK([chmod u+w $file], 0) 89 AT_CHECK([../../molecuilder -i $file --select-all-molecules --rotate-around-self 20. --axis "1,2,1" --undo --redo], 0, [stdout], [stderr]) 90 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundSelf/post/test-rotated-xYz20.xyz], 0, [ignore], [ignore]) 91 92 AT_CLEANUP -
tests/regression/Molecules/RotateToPrincipalAxisSystem/testsuite-molecules-rotate-to-principal-axis-system.at
rcaeeb8 re69c87 29 29 30 30 AT_CLEANUP 31 32 33 AT_SETUP([Molecules - Rotate to PAS with Undo]) 34 AT_XFAIL_IF([/bin/true]) 35 AT_KEYWORDS([Molecules]) 36 37 file=test-rotated-z90.xyz 38 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z90.xyz $file], 0) 39 AT_CHECK([chmod u+w $file], 0) 40 AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 -m "0,0,1" --undo], 0, [stdout], [stderr]) 41 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z90.xyz], 0, [ignore], [ignore]) 42 43 file=test-rotated-z180.xyz 44 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z180.xyz $file], 0) 45 AT_CHECK([chmod u+w $file], 0) 46 AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 -m "0,0,1" --undo], 0, [stdout], [stderr]) 47 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z180.xyz], 0, [ignore], [ignore]) 48 49 file=test-rotated-z360.xyz 50 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z360.xyz $file], 0) 51 AT_CHECK([chmod u+w $file], 0) 52 AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 -m "0,0,1" --undo], 0, [stdout], [stderr]) 53 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z360.xyz], 0, [ignore], [ignore]) 54 55 file=test-rotated-xYz20.xyz 56 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-xYz20.xyz $file], 0) 57 AT_CHECK([chmod u+w $file], 0) 58 AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 -m "0,0,1" --undo], 0, [stdout], [stderr]) 59 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-xYz20.xyz], 0, [ignore], [ignore]) 60 61 AT_CLEANUP 62 63 64 AT_SETUP([Molecules - Rotate to PAS with Redo]) 65 AT_XFAIL_IF([/bin/true]) 66 AT_KEYWORDS([Molecules]) 67 68 file=test-rotated-z90.xyz 69 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z90.xyz $file], 0) 70 AT_CHECK([chmod u+w $file], 0) 71 AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 -m "0,0,1" --undo --redo], 0, [stdout], [stderr]) 72 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateToPrincipalAxisSystem/post/test-rotated-z90.xyz], 0, [ignore], [ignore]) 73 74 file=test-rotated-z180.xyz 75 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z180.xyz $file], 0) 76 AT_CHECK([chmod u+w $file], 0) 77 AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 -m "0,0,1" --undo --redo], 0, [stdout], [stderr]) 78 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateToPrincipalAxisSystem/post/test-rotated-z180.xyz], 0, [ignore], [ignore]) 79 80 file=test-rotated-z360.xyz 81 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z360.xyz $file], 0) 82 AT_CHECK([chmod u+w $file], 0) 83 AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 -m "0,0,1" --undo --redo], 0, [stdout], [stderr]) 84 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateToPrincipalAxisSystem/post/test-rotated-z360.xyz], 0, [ignore], [ignore]) 85 86 file=test-rotated-xYz20.xyz 87 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-xYz20.xyz $file], 0) 88 AT_CHECK([chmod u+w $file], 0) 89 AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 -m "0,0,1" --undo --redo], 0, [stdout], [stderr]) 90 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateToPrincipalAxisSystem/post/test-rotated-xYz20.xyz], 0, [ignore], [ignore]) 91 92 AT_CLEANUP -
tests/regression/Molecules/Translation-Periodic/testsuite-molecules-translation-periodic.at
rcaeeb8 re69c87 11 11 12 12 AT_CLEANUP 13 14 15 AT_SETUP([Molecules - Translation with periodic boundaries with Undo]) 16 AT_KEYWORDS([Molecules]) 17 18 file=test.conf 19 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/Translation-Periodic/pre/test.conf $file], 0) 20 AT_CHECK([chmod u+w $file], 0) 21 AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 --select-molecules-atoms -t "-8., -8., -8." --periodic 1 --undo], 0, [stdout], [stderr]) 22 AT_CHECK([diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/Translation-Periodic/post/test-undo.conf], 0, [ignore], [ignore]) 23 24 AT_CLEANUP 25 26 27 AT_SETUP([Molecules - Translation with periodic boundaries with Redo]) 28 AT_KEYWORDS([Molecules]) 29 30 file=test.conf 31 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/Translation-Periodic/pre/test.conf $file], 0) 32 AT_CHECK([chmod u+w $file], 0) 33 AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 --select-molecules-atoms -t "-8., -8., -8." --periodic 1 --undo --redo], 0, [stdout], [stderr]) 34 AT_CHECK([diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/Translation-Periodic/post/test.conf], 0, [ignore], [ignore]) 35 36 AT_CLEANUP -
tests/regression/Molecules/Translation/testsuite-molecules-translation.at
rcaeeb8 re69c87 17 17 18 18 AT_CLEANUP 19 20 21 AT_SETUP([Molecules - Translation with Undo]) 22 AT_KEYWORDS([Molecules]) 23 24 file=test.conf 25 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/Translation/pre/test.conf $file], 0) 26 AT_CHECK([chmod u+w $file], 0) 27 AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 --select-molecules-atoms -t "1., 1., 1." --periodic 0 --undo], 0, [stdout], [stderr]) 28 AT_CHECK([diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/Translation/post/test-undo.conf], 0, [ignore], [ignore]) 29 30 file=test2.conf 31 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/Translation/pre/test2.conf $file], 0) 32 AT_CHECK([chmod u+w $file], 0) 33 AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 --select-molecules-atoms -t "-1., -1., -1." --periodic 0 --undo], 0, [stdout], [stderr]) 34 AT_CHECK([diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/Translation/post/test2-undo.conf], 0, [ignore], [ignore]) 35 36 AT_CLEANUP 37 38 39 AT_SETUP([Molecules - Translation with Redo]) 40 AT_KEYWORDS([Molecules]) 41 42 file=test.conf 43 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/Translation/pre/test.conf $file], 0) 44 AT_CHECK([chmod u+w $file], 0) 45 AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 --select-molecules-atoms -t "1., 1., 1." --periodic 0 --undo --redo], 0, [stdout], [stderr]) 46 AT_CHECK([diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/Translation/post/test.conf], 0, [ignore], [ignore]) 47 48 file=test2.conf 49 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/Translation/pre/test2.conf $file], 0) 50 AT_CHECK([chmod u+w $file], 0) 51 AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 --select-molecules-atoms -t "-1., -1., -1." --periodic 0 --undo --redo], 0, [stdout], [stderr]) 52 AT_CHECK([diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/Translation/post/test2.conf], 0, [ignore], [ignore]) 53 54 AT_CLEANUP -
tests/regression/Molecules/VerletIntegration/testsuite-molecules-verlet-integration.at
rcaeeb8 re69c87 12 12 13 13 AT_CLEANUP 14 15 16 AT_SETUP([Molecules - Verlet force integration with Undo]) 17 AT_XFAIL_IF([/bin/true]) 18 AT_KEYWORDS([Molecules]) 19 20 file=test.conf 21 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/VerletIntegration/pre/test.conf $file], 0) 22 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/VerletIntegration/pre/test.forces .], 0) 23 AT_CHECK([chmod u+w $file], 0) 24 AT_CHECK([../../molecuilder -i $file --select-all-atoms -P test.forces --MDSteps 1 --deltat 0.01 --keep-fixed-CenterOfMass 0 --undo], 0, [stdout], [stderr]) 25 AT_CHECK([diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/VerletIntegration/post/test.conf], 0, [ignore], [ignore]) 26 27 AT_CLEANUP 28 29 30 AT_SETUP([Molecules - Verlet force integration with Redo]) 31 AT_XFAIL_IF([/bin/true]) 32 AT_KEYWORDS([Molecules]) 33 34 file=test.conf 35 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/VerletIntegration/pre/test.conf $file], 0) 36 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/VerletIntegration/pre/test.forces .], 0) 37 AT_CHECK([chmod u+w $file], 0) 38 AT_CHECK([../../molecuilder -i $file --select-all-atoms -P test.forces --MDSteps 1 --deltat 0.01 --keep-fixed-CenterOfMass 0 --undo --redo], 0, [stdout], [stderr]) 39 AT_CHECK([diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/VerletIntegration/post/test.conf], 0, [ignore], [ignore]) 40 41 AT_CLEANUP -
tests/regression/Molecules/testsuite-molecules.at
rcaeeb8 re69c87 4 4 m4_include([Molecules/SaveSelectedMolecules/testsuite-molecules-save-selected-molecules.at]) 5 5 6 # Bonds from file 7 m4_include([Molecules/BondFile/testsuite-molecules-bond-file.at]) 6 # Bonds from tremolo dbond file 7 m4_include([Molecules/BondFile/testsuite-molecules-tremolo-dbond-file.at]) 8 9 # Bonds from fragmentation bond file 10 m4_include([Molecules/BondFile/testsuite-molecules-fragmentation-bond-file.at]) 8 11 9 12 # Storing adjacency info
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