Ignore:
Timestamp:
Oct 12, 2011, 2:10:51 PM (13 years ago)
Author:
Frederik Heber <heber@…>
Branches:
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
Children:
c8b17b
Parents:
35a25a
git-author:
Frederik Heber <heber@…> (09/09/11 16:54:58)
git-committer:
Frederik Heber <heber@…> (10/12/11 14:10:51)
Message:

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.
Location:
tests/regression/Options/ElementsDb
Files:
1 added
1 edited

Legend:

Unmodified
Added
Removed

  • tests/regression/Options/ElementsDb/testsuite-options-elements-db.at

    r35a25a r220cf64  
    44AT_KEYWORDS([options element-db])
    55
     6file=test.conf
     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
     9Hydrogen  H 1 1 s 1 1. 0.23  1.09
     10Helium  He  1 18  p 2 4. 1.5 1.4
     11]])
     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])
     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])
     18AT_CHECK([grep "Ion_Type1.*1.000" test.conf], 0, [ignore], [ignore])
     19AT_CHECK([grep "Ion_Type1.*1.008" test.conf], 1, [ignore], [ignore])
     20
     21AT_CLEANUP
     22
     23
     24AT_SETUP([Standard Options - element database with Undo])
     25AT_KEYWORDS([options element-db undo])
     26
     27file=test.conf
    628AT_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
    729#Element  Name  Symbol  Period  Group Block Atomic  Number  AtomicWeight  Covalent  Radius  vdW Radius
    … …  
    931Helium  He  1 18  p 2 4.003 1.5 1.4
    1032]])
    11 AT_CHECK([../../molecuilder -i test.conf -e ./], 0, [stdout], [stderr])
    12 AT_CHECK([grep -E "Using.*as elements database." stdout], 0, [ignore], [ignore])
    13 AT_CHECK([fgrep "Element list loaded successfully." stdout], 0, [ignore], [ignore])
    14 AT_CHECK([fgrep "Something went wrong while parsing the other databases!" stderr], 0, [ignore], [ignore])
    15 
    16 AT_CLEANUP
    17 
    18 
    19 AT_SETUP([Standard Options - element database with Undo])
    20 AT_XFAIL_IF([/bin/true])
    21 AT_KEYWORDS([options element-db undo])
    22 
    23 AT_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
    25 Hydrogen  H 1 1 s 1 1.008 0.23  1.09
    26 Helium  He  1 18  p 2 4.003 1.5 1.4
    27 ]])
     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])
    2835AT_CHECK([../../molecuilder -i test.conf -e ./ --undo], 0, [stdout], [stderr])
    2936AT_CHECK([grep -E "Using.*as elements database." stdout], 0, [ignore], [ignore])
    3037AT_CHECK([fgrep "Element list loaded successfully." stdout], 0, [ignore], [ignore])
    3138AT_CHECK([fgrep "Something went wrong while parsing the other databases!" stderr], 0, [ignore], [ignore])
     39AT_CHECK([grep "Ion_Type1.*1.000" test.conf], 1, [ignore], [ignore])
     40AT_CHECK([grep "Ion_Type1.*1.008" test.conf], 0, [ignore], [ignore])
    3241
    3342AT_CLEANUP
    … …  
    3544
    3645AT_SETUP([Standard Options - element database with Redo])
    37 AT_XFAIL_IF([/bin/true])
    3846AT_KEYWORDS([options element-db redo])
    3947
     48file=test.conf
    4049AT_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
    4150#Element  Name  Symbol  Period  Group Block Atomic  Number  AtomicWeight  Covalent  Radius  vdW Radius
    42 Hydrogen  H 1 1 s 1 1.008 0.23  1.09
     51Hydrogen  H 1 1 s 1 1.000 0.23  1.09
    4352Helium  He  1 18  p 2 4.003 1.5 1.4
    4453]])
     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])
    4556AT_CHECK([../../molecuilder -i test.conf -e ./ --undo --redo], 0, [stdout], [stderr])
    4657AT_CHECK([grep -E "Using.*as elements database." stdout], 0, [ignore], [ignore])
    4758AT_CHECK([fgrep "Element list loaded successfully." stdout], 0, [ignore], [ignore])
    4859AT_CHECK([fgrep "Something went wrong while parsing the other databases!" stderr], 0, [ignore], [ignore])
     60AT_CHECK([grep "Ion_Type1.*1.000" test.conf], 0, [ignore], [ignore])
     61AT_CHECK([grep "Ion_Type1.*1.008" test.conf], 1, [ignore], [ignore])
    4962
    5063AT_CLEANUP
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