source: tests/regression/Options/ElementsDb/testsuite-options-elements-db.at@ c1db05

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 c1db05 was e611dc, checked in by Frederik Heber <heber@…>, 14 years ago

FIX: AT_KEYWORDS requires _space_-separated list of keywords.
  • Property mode set to 100644
File size: 2.4 KB
Line 
1### element database
2
3AT_SETUP([Standard Options - element database])
4AT_KEYWORDS([options element-db])
5
6AT_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
7#Element Name Symbol Period Group Block Atomic Number AtomicWeight Covalent Radius vdW Radius
8Hydrogen H 1 1 s 1 1.008 0.23 1.09
9Helium He 1 18 p 2 4.003 1.5 1.4
10]])
11AT_CHECK([../../molecuilder -i test.conf -e ./], 0, [stdout], [stderr])
12AT_CHECK([grep -E "Using.*as elements database." stdout], 0, [ignore], [ignore])
13AT_CHECK([fgrep "Element list loaded successfully." stdout], 0, [ignore], [ignore])
14AT_CHECK([fgrep "Something went wrong while parsing the other databases!" stderr], 0, [ignore], [ignore])
15
16AT_CLEANUP
17
18
19AT_SETUP([Standard Options - element database with Undo])
20AT_XFAIL_IF([/bin/true])
21AT_KEYWORDS([options element-db undo])
22
23AT_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
24#Element Name Symbol Period Group Block Atomic Number AtomicWeight Covalent Radius vdW Radius
25Hydrogen H 1 1 s 1 1.008 0.23 1.09
26Helium He 1 18 p 2 4.003 1.5 1.4
27]])
28AT_CHECK([../../molecuilder -i test.conf -e ./ --undo], 0, [stdout], [stderr])
29AT_CHECK([grep -E "Using.*as elements database." stdout], 0, [ignore], [ignore])
30AT_CHECK([fgrep "Element list loaded successfully." stdout], 0, [ignore], [ignore])
31AT_CHECK([fgrep "Something went wrong while parsing the other databases!" stderr], 0, [ignore], [ignore])
32
33AT_CLEANUP
34
35
36AT_SETUP([Standard Options - element database with Redo])
37AT_XFAIL_IF([/bin/true])
38AT_KEYWORDS([options element-db redo])
39
40AT_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
41#Element Name Symbol Period Group Block Atomic Number AtomicWeight Covalent Radius vdW Radius
42Hydrogen H 1 1 s 1 1.008 0.23 1.09
43Helium He 1 18 p 2 4.003 1.5 1.4
44]])
45AT_CHECK([../../molecuilder -i test.conf -e ./ --undo --redo], 0, [stdout], [stderr])
46AT_CHECK([grep -E "Using.*as elements database." stdout], 0, [ignore], [ignore])
47AT_CHECK([fgrep "Element list loaded successfully." stdout], 0, [ignore], [ignore])
48AT_CHECK([fgrep "Something went wrong while parsing the other databases!" stderr], 0, [ignore], [ignore])
49
50AT_CLEANUP
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