source: tests/regression/Domain/RepeatBox/testsuite-domain-repeat-box.at@ 35bf6b

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 Candidate_v1.7.0 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
Last change on this file since 35bf6b was 7db9bd, checked in by Frederik Heber <heber@…>, 14 years ago

DISTCHECKFIX: Replaced AUTOTEST_PATH by real path (e.g. tests/regression).

  • this corrects VPATH problems with 'make distcheck'.
  • Property mode set to 100644
File size: 7.6 KB
RevLine 
[8a957e]1### duplicating box
2
3AT_SETUP([Domain - duplicating box])
[718542]4AT_KEYWORDS([domain,repeat-box])
[23b0c2]5
6file=test.conf
[7db9bd]7AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/test.conf $file], 0)
[23b0c2]8AT_CHECK([../../molecuilder -i $file -o xyz -d "1, 1, 1"], 0, [stdout], [stderr])
[3bd460a]9AT_CHECK([fgrep "Box domain is now" stdout], 0, [ignore], [ignore])
[8a957e]10AT_CHECK([file=test.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
[7db9bd]11AT_CHECK([file=test.xyz;sort -n ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/post/test.xyz | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])
[8a957e]12AT_CHECK([file=test.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
[23b0c2]13
14file=test-x.conf
[7db9bd]15AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/test.conf $file], 0)
[23b0c2]16AT_CHECK([../../molecuilder -i $file -o xyz -d "2, 1, 1"], 0, [stdout], [stderr])
[3bd460a]17AT_CHECK([fgrep "Box domain is now" stdout], 0, [ignore], [ignore])
[8a957e]18AT_CHECK([file=test-x.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
[7db9bd]19AT_CHECK([file=test-x.xyz;sort -n ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/post/test-x.xyz | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])
[8a957e]20AT_CHECK([file=test-x.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
[23b0c2]21
22file=test-y.conf
[7db9bd]23AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/test.conf $file], 0)
[23b0c2]24AT_CHECK([../../molecuilder -i $file -o xyz -d "1, 2, 1"], 0, [stdout], [stderr])
[3bd460a]25AT_CHECK([fgrep "Box domain is now" stdout], 0, [ignore], [ignore])
[8a957e]26AT_CHECK([file=test-y.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
[7db9bd]27AT_CHECK([file=test-y.xyz;sort -n ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/post/test-y.xyz | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])
[8a957e]28AT_CHECK([file=test-y.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
[23b0c2]29
30file=test-z.conf
[7db9bd]31AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/test.conf $file], 0)
[23b0c2]32AT_CHECK([../../molecuilder -i $file -o xyz -d "1, 1, 2"], 0, [stdout], [stderr])
[3bd460a]33AT_CHECK([fgrep "Box domain is now" stdout], 0, [ignore], [ignore])
[8a957e]34AT_CHECK([file=test-z.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
[7db9bd]35AT_CHECK([file=test-z.xyz;sort -n ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/post/test-z.xyz | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])
[8a957e]36AT_CHECK([file=test-z.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
[23b0c2]37
[8a957e]38AT_CLEANUP
[e69c87]39
40
41AT_SETUP([Domain - duplicating box with Undo])
42AT_XFAIL_IF([/bin/true])
[718542]43AT_KEYWORDS([domain,repeat-box,undo])
[e69c87]44
45file=test.conf
[7db9bd]46AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/test.conf $file], 0)
[e69c87]47AT_CHECK([../../molecuilder -i $file -o xyz -d "1, 1, 1" --undo], 0, [stdout], [stderr])
48AT_CHECK([fgrep "Box domain is now" stdout], 0, [ignore], [ignore])
49AT_CHECK([file=test.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
[7db9bd]50AT_CHECK([file=test.xyz;sort -n ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/post/test.xyz | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])
[e69c87]51AT_CHECK([file=test.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
52
53file=test-x.conf
[7db9bd]54AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/test.conf $file], 0)
[e69c87]55AT_CHECK([../../molecuilder -i $file -o xyz -d "2, 1, 1" --undo], 0, [stdout], [stderr])
56AT_CHECK([fgrep "Box domain is now" stdout], 0, [ignore], [ignore])
57AT_CHECK([file=test-x.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
[7db9bd]58AT_CHECK([file=test-x.xyz;sort -n ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/post/test-x.xyz | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])
[e69c87]59AT_CHECK([file=test-x.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
60
61file=test-y.conf
[7db9bd]62AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/test.conf $file], 0)
[e69c87]63AT_CHECK([../../molecuilder -i $file -o xyz -d "1, 2, 1" --undo], 0, [stdout], [stderr])
64AT_CHECK([fgrep "Box domain is now" stdout], 0, [ignore], [ignore])
65AT_CHECK([file=test-y.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
[7db9bd]66AT_CHECK([file=test-y.xyz;sort -n ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/post/test-y.xyz | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])
[e69c87]67AT_CHECK([file=test-y.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
68
69file=test-z.conf
[7db9bd]70AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/test.conf $file], 0)
[e69c87]71AT_CHECK([../../molecuilder -i $file -o xyz -d "1, 1, 2" --undo], 0, [stdout], [stderr])
72AT_CHECK([fgrep "Box domain is now" stdout], 0, [ignore], [ignore])
73AT_CHECK([file=test-z.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
[7db9bd]74AT_CHECK([file=test-z.xyz;sort -n ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/post/test-z.xyz | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])
[e69c87]75AT_CHECK([file=test-z.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
76
77AT_CLEANUP
78
79
80AT_SETUP([Domain - duplicating box with Redo])
81AT_XFAIL_IF([/bin/true])
[718542]82AT_KEYWORDS([domain,repeat-box,redo])
[e69c87]83
84file=test.conf
[7db9bd]85AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/test.conf $file], 0)
[e69c87]86AT_CHECK([../../molecuilder -i $file -o xyz -d "1, 1, 1" --undo --redo], 0, [stdout], [stderr])
87AT_CHECK([fgrep "Box domain is now" stdout], 0, [ignore], [ignore])
88AT_CHECK([file=test.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
[7db9bd]89AT_CHECK([file=test.xyz;sort -n ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/post/test.xyz | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])
[e69c87]90AT_CHECK([file=test.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
91
92file=test-x.conf
[7db9bd]93AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/test.conf $file], 0)
[e69c87]94AT_CHECK([../../molecuilder -i $file -o xyz -d "2, 1, 1" --undo --redo], 0, [stdout], [stderr])
95AT_CHECK([fgrep "Box domain is now" stdout], 0, [ignore], [ignore])
96AT_CHECK([file=test-x.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
[7db9bd]97AT_CHECK([file=test-x.xyz;sort -n ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/post/test-x.xyz | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])
[e69c87]98AT_CHECK([file=test-x.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
99
100file=test-y.conf
[7db9bd]101AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/test.conf $file], 0)
[e69c87]102AT_CHECK([../../molecuilder -i $file -o xyz -d "1, 2, 1" --undo --redo], 0, [stdout], [stderr])
103AT_CHECK([fgrep "Box domain is now" stdout], 0, [ignore], [ignore])
104AT_CHECK([file=test-y.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
[7db9bd]105AT_CHECK([file=test-y.xyz;sort -n ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/post/test-y.xyz | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])
[e69c87]106AT_CHECK([file=test-y.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
107
108file=test-z.conf
[7db9bd]109AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/test.conf $file], 0)
[e69c87]110AT_CHECK([../../molecuilder -i $file -o xyz -d "1, 1, 2" --undo --redo], 0, [stdout], [stderr])
111AT_CHECK([fgrep "Box domain is now" stdout], 0, [ignore], [ignore])
112AT_CHECK([file=test-z.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
[7db9bd]113AT_CHECK([file=test-z.xyz;sort -n ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/post/test-z.xyz | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])
[e69c87]114AT_CHECK([file=test-z.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
115
116AT_CLEANUP
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