source: tests/regression/Domain/RepeatBox/testsuite-domain-repeat-box.at@ 55f299

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 55f299 was 9d613f, checked in by Frederik Heber <heber@…>, 14 years ago

FIX: RepeatBoxAction did not use CopyMolecule() but copied by hand. Kudos: Gregor Bollerhey.

  • this causes trouble with FormatParsers such as Tremolo... who have internally additional information stored.
  • extended regression tests Domain/RepeatBox with a test of a repeated .data file with "special" element names.

Kudos to Gregor Bollerhey for finding this bug.
  • Property mode set to 100644
File size: 9.5 KB
Line 
1### duplicating box
2
3AT_SETUP([Domain - duplicating box])
4AT_KEYWORDS([domain repeat-box])
5
6file=test.conf
7AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/test.conf $file], 0)
8AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
9AT_CHECK([../../molecuilder -i $file -o xyz -d "1, 1, 1"], 0, [stdout], [stderr])
10AT_CHECK([fgrep "Box domain is now" stdout], 0, [ignore], [ignore])
11AT_CHECK([file=test.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
12AT_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])
13AT_CHECK([file=test.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
14
15file=test-x.conf
16AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/test.conf $file], 0)
17AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
18AT_CHECK([../../molecuilder -i $file -o xyz -d "2, 1, 1"], 0, [stdout], [stderr])
19AT_CHECK([fgrep "Box domain is now" stdout], 0, [ignore], [ignore])
20AT_CHECK([file=test-x.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
21AT_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])
22AT_CHECK([file=test-x.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
23
24file=test-y.conf
25AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/test.conf $file], 0)
26AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
27AT_CHECK([../../molecuilder -i $file -o xyz -d "1, 2, 1"], 0, [stdout], [stderr])
28AT_CHECK([fgrep "Box domain is now" stdout], 0, [ignore], [ignore])
29AT_CHECK([file=test-y.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
30AT_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])
31AT_CHECK([file=test-y.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
32
33file=test-z.conf
34AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/test.conf $file], 0)
35AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
36AT_CHECK([../../molecuilder -i $file -o xyz -d "1, 1, 2"], 0, [stdout], [stderr])
37AT_CHECK([fgrep "Box domain is now" stdout], 0, [ignore], [ignore])
38AT_CHECK([file=test-z.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
39AT_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])
40AT_CHECK([file=test-z.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
41
42file=ec.data
43AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/ec.* .], 0)
44AT_CHECK([../../molecuilder --parse-tremolo-potentials ec.potentials -i $file -o tremolo -d "2, 2, 2"], 0, [stdout], [stderr])
45AT_CHECK([fgrep "Box domain is now" stdout], 0, [ignore], [ignore])
46AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/post/$file], 0, [ignore], [ignore])
47
48AT_CLEANUP
49
50
51AT_SETUP([Domain - duplicating box with Undo])
52AT_KEYWORDS([domain repeat-box undo])
53
54file=test.conf
55AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/test.conf $file], 0)
56AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
57AT_CHECK([../../molecuilder -i $file -o xyz -d "1, 1, 1" --undo], 0, [stdout], [stderr])
58AT_CHECK([fgrep "Box domain restored to" stdout], 0, [ignore], [ignore])
59AT_CHECK([file=test.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
60AT_CHECK([file=test.xyz;sort -n ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/post/test-undo.xyz | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])
61AT_CHECK([file=test.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
62
63file=test-x.conf
64AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/test.conf $file], 0)
65AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
66AT_CHECK([../../molecuilder -i $file -o xyz -d "2, 1, 1" --undo], 0, [stdout], [stderr])
67AT_CHECK([fgrep "Box domain restored to" stdout], 0, [ignore], [ignore])
68AT_CHECK([file=test-x.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
69AT_CHECK([file=test-x.xyz;sort -n ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/post/test-undo.xyz | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])
70AT_CHECK([file=test-x.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
71
72file=test-y.conf
73AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/test.conf $file], 0)
74AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
75AT_CHECK([../../molecuilder -i $file -o xyz -d "1, 2, 1" --undo], 0, [stdout], [stderr])
76AT_CHECK([fgrep "Box domain restored to" stdout], 0, [ignore], [ignore])
77AT_CHECK([file=test-y.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
78AT_CHECK([file=test-y.xyz;sort -n ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/post/test-undo.xyz | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])
79AT_CHECK([file=test-y.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
80
81file=test-z.conf
82AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/test.conf $file], 0)
83AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
84AT_CHECK([../../molecuilder -i $file -o xyz -d "1, 1, 2" --undo], 0, [stdout], [stderr])
85AT_CHECK([fgrep "Box domain restored to" stdout], 0, [ignore], [ignore])
86AT_CHECK([file=test-z.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
87AT_CHECK([file=test-z.xyz;sort -n ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/post/test-undo.xyz | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])
88AT_CHECK([file=test-z.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
89
90file=ec.data
91AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/ec.* .], 0)
92AT_CHECK([../../molecuilder --parse-tremolo-potentials ec.potentials -i $file -o tremolo -d "2, 2, 2" --undo], 0, [stdout], [stderr])
93AT_CHECK([fgrep "Box domain is now" stdout], 0, [ignore], [ignore])
94AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/$file], 0, [ignore], [ignore])
95
96AT_CLEANUP
97
98
99AT_SETUP([Domain - duplicating box with Redo])
100AT_KEYWORDS([domain repeat-box redo])
101
102file=test.conf
103AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/test.conf $file], 0)
104AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
105AT_CHECK([../../molecuilder -i $file -o xyz -d "1, 1, 1" --undo --redo], 0, [stdout], [stderr])
106AT_CHECK([fgrep "Box domain is again" stdout], 0, [ignore], [ignore])
107AT_CHECK([file=test.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
108AT_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])
109AT_CHECK([file=test.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
110
111file=test-x.conf
112AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/test.conf $file], 0)
113AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
114AT_CHECK([../../molecuilder -i $file -o xyz -d "2, 1, 1" --undo --redo], 0, [stdout], [stderr])
115AT_CHECK([fgrep "Box domain is again" stdout], 0, [ignore], [ignore])
116AT_CHECK([file=test-x.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
117AT_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])
118AT_CHECK([file=test-x.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
119
120file=test-y.conf
121AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/test.conf $file], 0)
122AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
123AT_CHECK([../../molecuilder -i $file -o xyz -d "1, 2, 1" --undo --redo], 0, [stdout], [stderr])
124AT_CHECK([fgrep "Box domain is again" stdout], 0, [ignore], [ignore])
125AT_CHECK([file=test-y.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
126AT_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])
127AT_CHECK([file=test-y.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
128
129file=test-z.conf
130AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/test.conf $file], 0)
131AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
132AT_CHECK([../../molecuilder -i $file -o xyz -d "1, 1, 2" --undo --redo], 0, [stdout], [stderr])
133AT_CHECK([fgrep "Box domain is again" stdout], 0, [ignore], [ignore])
134AT_CHECK([file=test-z.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
135AT_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])
136AT_CHECK([file=test-z.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
137
138file=ec.data
139AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/ec.* .], 0)
140AT_CHECK([../../molecuilder --parse-tremolo-potentials ec.potentials -i $file -o tremolo -d "2, 2, 2" --undo --redo], 0, [stdout], [stderr])
141AT_CHECK([fgrep "Box domain is now" stdout], 0, [ignore], [ignore])
142AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/post/$file], 0, [ignore], [ignore])
143
144AT_CLEANUP
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