source: tests/regression/Options/testsuite-options.at@ d445e4

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
Last change on this file since d445e4 was 0a2b34, checked in by Frederik Heber <heber@…>, 14 years ago

Changed regression testsuite structure of Options.

  • standard_options placed in Options subfolder.
  • Property mode set to 100644
File size: 3.8 KB
Line 
1AT_BANNER([MoleCuilder - standard options])
2# 1. verbosity
3AT_SETUP([Standard Options - verbosity with Undo/Redo])
4AT_KEYWORDS([options])
5AT_CHECK([pwd],[ignore],[ignore])
6AT_CHECK([../../molecuilder -v 9], 0, [stdout], [ignore])
7AT_CHECK([grep "Setting verbosity from .* to 9" stdout], 0, [ignore], [ignore])
8AT_CHECK([../../molecuilder -v 9 --undo], 0, [stdout], [ignore])
9AT_CHECK([grep "Setting verbosity from 9 to .*" stdout], 0, [ignore], [ignore])
10AT_CHECK([../../molecuilder -v 9 --undo --redo], 0, [stdout], [ignore])
11AT_CHECK([grep "Setting verbosity from .* to 9" stdout], 0, [ignore], [ignore])
12AT_CLEANUP
13
14# 2. help screen
15AT_SETUP([Standard Options - help screen])
16AT_KEYWORDS([options])
17AT_CHECK([../../molecuilder -h], 0, [stdout], [ignore])
18AT_CHECK([fgrep "help screen" stdout], 0, [ignore], [ignore])
19AT_CHECK([../../molecuilder --help], 0, [stdout], [ignore])
20AT_CHECK([fgrep "help screen" stdout], 0, [ignore], [ignore])
21AT_CLEANUP
22AT_SETUP([Standard Options - warranty screen])
23AT_KEYWORDS([options])
24AT_CHECK([../../molecuilder --warranty], 0, [stdout], [ignore])
25AT_CHECK([fgrep "statement concerning warranty" stdout], 0, [ignore], [ignore])
26AT_CHECK([fgrep "WITHOUT ANY WARRANTY" stdout], 0, [ignore], [ignore])
27AT_CLEANUP
28
29# 3. no element database
30AT_SETUP([Standard Options - no element database])
31AT_KEYWORDS([options])
32AT_CHECK([../../molecuilder -e], 134, [ignore], [stderr])
33AT_CLEANUP
34
35# 4. element database
36AT_SETUP([Standard Options - element database])
37AT_KEYWORDS([options])
38AT_DATA([elements.db], [[# Covalent radius of each element in Angstroem from CSD (binding is: [Rcov(A)+Rcov(B)-t,Rcov(A)+Rcov(B)+t] with t = 0.4A
39#Element Name Symbol Period Group Block Atomic Number AtomicWeight Covalent Radius vdW Radius
40Hydrogen H 1 1 s 1 1.008 0.23 1.09
41Helium He 1 18 p 2 4.003 1.5 1.4
42]])
43AT_CHECK([../../molecuilder -i test.conf -e ./], 0, [stdout], [stderr])
44AT_CHECK([grep -E "Using.*as elements database." stdout], 0, [ignore], [ignore])
45AT_CHECK([fgrep "Element list loaded successfully." stdout], 0, [ignore], [ignore])
46AT_CHECK([fgrep "Something went wrong while parsing the other databases!" stderr], 0, [ignore], [ignore])
47AT_CLEANUP
48
49# 5. bond length database
50AT_SETUP([Standard Options - bond length table])
51AT_KEYWORDS([options])
52AT_DATA([bondlength.db], [[# bond length database
53 1 2
541 1. 0.
552 0. 0.
56]])
57AT_CHECK([../../molecuilder -i test.conf -g bondlength.db], 0, [stdout], [stderr])
58AT_CHECK([grep -E "Using.*as bond length table." stdout], 0, [ignore], [ignore])
59AT_CLEANUP
60
61# 6. fast trajectories
62AT_SETUP([Standard Options - fast trajectories])
63AT_KEYWORDS([options])
64AT_CHECK([../../molecuilder -i test.conf -n 1], 0, [stdout], [stderr])
65AT_CHECK([fgrep "I won't parse trajectories" stdout], 0, [ignore], [ignore])
66AT_CLEANUP
67AT_SETUP([Standard Options - fast trajectories with Undo/Redo])
68AT_KEYWORDS([options])
69AT_CHECK([../../molecuilder -i test.conf -n 1 --undo], 0, [stdout], [stderr])
70AT_CHECK([fgrep "I will parse trajectories." stdout], 0, [ignore], [ignore])
71AT_CHECK([../../molecuilder -i test.conf -n 1 --undo --redo], 0, [stdout], [stderr])
72AT_CHECK([grep -c "I won't parse trajectories" stdout], 0, 2
73, [ignore])
74AT_CLEANUP
75
76# 7. molecule default name
77AT_SETUP([Standard Options - molecule default name])
78AT_KEYWORDS([options])
79AT_CHECK([../../molecuilder -i test.conf -X test], 0, [stdout], [stderr])
80AT_CHECK([fgrep "Default name of new molecules set to test." stdout], 0, [ignore], [ignore])
81AT_CLEANUP
82AT_SETUP([Standard Options - molecule default name with Undo/Redo])
83AT_KEYWORDS([options])
84AT_CHECK([../../molecuilder -i test.conf -X test --undo], 0, [stdout], [stderr])
85AT_CHECK([fgrep "Default name of new molecules set to none." stdout], 0, [ignore], [ignore])
86AT_CHECK([../../molecuilder -i test.conf -X test --undo --redo], 0, [stdout], [stderr])
87AT_CHECK([fgrep "Default name of new molecules set to test." stdout], 0, [ignore], [ignore])
88AT_CLEANUP
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