Ignore:
Timestamp:
Oct 17, 2011, 4:56:36 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:
1bef07
Parents:
89a67f
git-author:
Frederik Heber <heber@…> (09/30/11 16:20:34)
git-committer:
Frederik Heber <heber@…> (10/17/11 16:56:36)
Message:

Complete rewrite of MpqcParser_Parameters to incorporate new Parameter(Storage) structure.

  • FormatParser_Parameters now contains a ParameterStorage instance which contains all parameters and is easy to clone.
  • MpqcParser_Parameters is basically just an Init() function that fills this storage for the specific case of the FormatParser<mpqc>.
  • additionally, there are some convenience functions, enums and maps which contains strings and make setting and getting parameters more easy.
  • adapted MpqcParser.
  • adapted Unit test for MpqcParser accordingly:
    • no more tests on type
  • TESTFIX: regression test Parser/Mpqc/post/empty.in was CLHF instead of default MBPT2. As the cloning is now working flawlessly, this has been fixed.
File:
1 edited

Legend:

Unmodified
Added
Removed

  • src/Parser/Makefile.am

    r89a67f ree50c1  
    66  Parser/ChangeTracker.cpp \
    77  Parser/FormatParser_common.cpp \
     8  Parser/FormatParser_Parameters.cpp \
    89  Parser/FormatParserStorage.cpp \
    910  Parser/MpqcParser.cpp \
    … …  
    4243  Parser/XyzParser.hpp
    4344
    44 PARSERPARAMETERSSOURCE =
     45PARSERPARAMETERSSOURCE = \
     46        Parser/Parameters/ParameterStorage.cpp \
     47        Parser/Parameters/StringParameter.cpp
    4548
    4649PARSERPARAMETERSHEADER = \
    47   Parser/Parameters/ContinuousValue.hpp \
    48   Parser/Parameters/ContinuousValue_impl.hpp \
    49   Parser/Parameters/DiscreteValue.hpp \
    50   Parser/Parameters/DiscreteValue_impl.hpp \
    51   Parser/Parameters/ValueInterface.hpp
     50        Parser/Parameters/ParameterStorage.hpp \
     51        Parser/Parameters/ContinuousParameter.hpp \
     52        Parser/Parameters/ContinuousParameter_impl.hpp \
     53        Parser/Parameters/ContinuousValue.hpp \
     54        Parser/Parameters/ContinuousValue_impl.hpp \
     55        Parser/Parameters/DiscreteParameter.hpp \
     56        Parser/Parameters/DiscreteParameter_impl.hpp \
     57        Parser/Parameters/DiscreteValue.hpp \
     58        Parser/Parameters/DiscreteValue_impl.hpp \
     59        Parser/Parameters/Parameter.hpp \
     60        Parser/Parameters/StringParameter.hpp \
     61        Parser/Parameters/ValueInterface.hpp
    5262
    5363noinst_LTLIBRARIES += libMolecuilderParser.la
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