source: tests/regression/Options/ElementsDb/testsuite-options-elements-db.at@ 30cd0d

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 30cd0d was 220cf64, checked in by Frederik Heber <heber@…>, 14 years ago

Added Undo/Redo capability to ElementDbAction.

  • thanks to serialization of periodentafel and element.
  • !NOTE! when serializing pointers inside classes: header file of this class must at some point be present (due to the templated serialize function).
  • TESTFIX: Updated regression test for ElementDbAction. Loaded databases are now different and this reflects in .conf output file.
  • Property mode set to 100644
File size: 3.3 KB
RevLine 
[2700983]1### element database
2
3AT_SETUP([Standard Options - element database])
[e611dc]4AT_KEYWORDS([options element-db])
[e69c87]5
[220cf64]6file=test.conf
[2700983]7AT_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
8#Element Name Symbol Period Group Block Atomic Number AtomicWeight Covalent Radius vdW Radius
[220cf64]9Hydrogen H 1 1 s 1 1. 0.23 1.09
10Helium He 1 18 p 2 4. 1.5 1.4
[2700983]11]])
[220cf64]12AT_CHECK([cp -f ${abs_top_srcdir}/tests/regression/Options/ElementsDb/pre/test.conf $file], 0, [ignore], [ignore])
13AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
[2700983]14AT_CHECK([../../molecuilder -i test.conf -e ./], 0, [stdout], [stderr])
15AT_CHECK([grep -E "Using.*as elements database." stdout], 0, [ignore], [ignore])
16AT_CHECK([fgrep "Element list loaded successfully." stdout], 0, [ignore], [ignore])
17AT_CHECK([fgrep "Something went wrong while parsing the other databases!" stderr], 0, [ignore], [ignore])
[220cf64]18AT_CHECK([grep "Ion_Type1.*1.000" test.conf], 0, [ignore], [ignore])
19AT_CHECK([grep "Ion_Type1.*1.008" test.conf], 1, [ignore], [ignore])
[e69c87]20
21AT_CLEANUP
22
23
24AT_SETUP([Standard Options - element database with Undo])
[e611dc]25AT_KEYWORDS([options element-db undo])
[e69c87]26
[220cf64]27file=test.conf
[e69c87]28AT_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
29#Element Name Symbol Period Group Block Atomic Number AtomicWeight Covalent Radius vdW Radius
30Hydrogen H 1 1 s 1 1.008 0.23 1.09
31Helium He 1 18 p 2 4.003 1.5 1.4
32]])
[220cf64]33AT_CHECK([cp -f ${abs_top_srcdir}/tests/regression/Options/ElementsDb/pre/test.conf $file], 0, [ignore], [ignore])
34AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
[e69c87]35AT_CHECK([../../molecuilder -i test.conf -e ./ --undo], 0, [stdout], [stderr])
36AT_CHECK([grep -E "Using.*as elements database." stdout], 0, [ignore], [ignore])
37AT_CHECK([fgrep "Element list loaded successfully." stdout], 0, [ignore], [ignore])
38AT_CHECK([fgrep "Something went wrong while parsing the other databases!" stderr], 0, [ignore], [ignore])
[220cf64]39AT_CHECK([grep "Ion_Type1.*1.000" test.conf], 1, [ignore], [ignore])
40AT_CHECK([grep "Ion_Type1.*1.008" test.conf], 0, [ignore], [ignore])
[e69c87]41
42AT_CLEANUP
43
44
45AT_SETUP([Standard Options - element database with Redo])
[e611dc]46AT_KEYWORDS([options element-db redo])
[e69c87]47
[220cf64]48file=test.conf
[e69c87]49AT_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
50#Element Name Symbol Period Group Block Atomic Number AtomicWeight Covalent Radius vdW Radius
[220cf64]51Hydrogen H 1 1 s 1 1.000 0.23 1.09
[e69c87]52Helium He 1 18 p 2 4.003 1.5 1.4
53]])
[220cf64]54AT_CHECK([cp -f ${abs_top_srcdir}/tests/regression/Options/ElementsDb/pre/test.conf $file], 0, [ignore], [ignore])
55AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
[e69c87]56AT_CHECK([../../molecuilder -i test.conf -e ./ --undo --redo], 0, [stdout], [stderr])
57AT_CHECK([grep -E "Using.*as elements database." stdout], 0, [ignore], [ignore])
58AT_CHECK([fgrep "Element list loaded successfully." stdout], 0, [ignore], [ignore])
59AT_CHECK([fgrep "Something went wrong while parsing the other databases!" stderr], 0, [ignore], [ignore])
[220cf64]60AT_CHECK([grep "Ion_Type1.*1.000" test.conf], 0, [ignore], [ignore])
61AT_CHECK([grep "Ion_Type1.*1.008" test.conf], 1, [ignore], [ignore])
[e69c87]62
[2700983]63AT_CLEANUP
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