source: tests/regression/testsuite-standard_options.at@ e41c48

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 e41c48 was 192f6e, checked in by Frederik Heber <heber@…>, 15 years ago

FIX: Removed positional action "input".

  • BUG: This caused that input files were parsed twice when added with -i and in general is disfavoured now
  • CommandLineParser::scanforSequenceOfArguments() - removed default adding
  • CommandLineParser::Parse() - removed positional() for boost::program_options
  • TESTFIX: All test case calls had to be adapted, i.e. molecuilder test.conf -> molecuilder -i test.conf, but ran after this without glitch
  • Property mode set to 100644
File size: 2.3 KB
Line 
1AT_BANNER([MoleCuilder - standard options])
2# 1. verbosity
3AT_SETUP([Standard Options - verbosity])
4AT_KEYWORDS([options])
5AT_CHECK([pwd],[ignore],[ignore])
6AT_CHECK([../../molecuilder -v 1], 0, [stdout], [ignore])
7AT_CHECK([fgrep olecuilder stdout], 0, [ignore], [ignore])
8AT_CLEANUP
9
10# 2. help screen
11AT_SETUP([Standard Options - help screen])
12AT_KEYWORDS([options])
13AT_CHECK([../../molecuilder -h], 0, [stdout], [ignore])
14AT_CHECK([fgrep "Give this help screen" stdout], 0, [ignore], [ignore])
15AT_CLEANUP
16
17# 3. no element database
18AT_SETUP([Standard Options - no element database])
19AT_KEYWORDS([options])
20AT_CHECK([../../molecuilder -e], 134, [ignore], [stderr])
21AT_CLEANUP
22
23# 4. element database
24AT_SETUP([Standard Options - element database])
25AT_KEYWORDS([options])
26AT_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
27#Element Name Symbol Period Group Block Atomic Number AtomicWeight Covalent Radius vdW Radius
28Hydrogen H 1 1 s 1 1.008 0.23 1.09
29Helium He 1 18 p 2 4.003 1.5 1.4
30]])
31AT_CHECK([../../molecuilder -i test.conf -e ./], 0, [stdout], [stderr])
32AT_CHECK([grep -E "Using.*as elements database." stdout], 0, [ignore], [ignore])
33AT_CHECK([fgrep "Element list loaded successfully." stdout], 0, [ignore], [ignore])
34AT_CHECK([fgrep "Something went wrong while parsing the other databases!" stderr], 0, [ignore], [ignore])
35AT_CLEANUP
36
37# 5. bond length database
38AT_SETUP([Standard Options - bond length table])
39AT_KEYWORDS([options])
40AT_DATA([bondlength.db], [[# bond length database
41 1 2
421 1. 0.
432 0. 0.
44]])
45AT_CHECK([../../molecuilder -i test.conf -g bondlength.db], 0, [stdout], [stderr])
46AT_CHECK([grep -E "Using.*as bond length table." stdout], 0, [ignore], [ignore])
47AT_CLEANUP
48
49# 6. fast trajectories
50AT_SETUP([Standard Options - fast trajectories])
51AT_KEYWORDS([options])
52AT_CHECK([../../molecuilder -i test.conf -n 1], 0, [stdout], [stderr])
53AT_CHECK([fgrep "I won't parse trajectories" stdout], 0, [ignore], [ignore])
54AT_CLEANUP
55
56# 7. molecule default name
57AT_SETUP([Standard Options - molecule default name])
58AT_KEYWORDS([options])
59AT_CHECK([../../molecuilder -i test.conf -X test], 0, [stdout], [stderr])
60AT_CHECK([fgrep "Default name of new molecules set to test." stdout], 0, [ignore], [ignore])
61AT_CLEANUP
Note: See TracBrowser for help on using the repository browser.