Changeset cc6e5c for src/Actions


Ignore:
Timestamp:
May 20, 2014, 8:47:10 AM (11 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:
975b83
Parents:
0d4168
git-author:
Frederik Heber <heber@…> (09/28/13 00:59:47)
git-committer:
Frederik Heber <heber@…> (05/20/14 08:47:10)
Message:

Replaced Reactions by simple function exported to pyMoleCuilder.

  • Reactions are a bad idea from the start, calculations do not need to be undone. Hence, why make them into an Action that is specifically undoable?
  • removed all Reaction..-related files.
  • removed ActinQueue::getLastAction().
  • removed CalculateBoundingBoxAction, CalculateCellVolumeAction, and CalculateMolarMassAction, replaced by small function in Python folder.
  • TESTFIX: removed associated regression tests in Analysis.
  • modified boxmaker.py.in as names of functions changed.
  • removed Actions/pyMoleCuilder.cpp, is redunant with PythonScripting_impl.hpp.
Location:
src/Actions
Files:
11 deleted
2 edited

Legend:

Unmodified
Added
Removed

  • src/Actions/GlobalListOfActions.hpp

    r0d4168 rcc6e5c  
    5959  (ParserSetParserParameters) \
    6060  (ParserSetOutputFormats) \
    61   (AnalysisCalculateBoundingBox) \
    62   (AnalysisCalculateCellVolume) \
    63   (AnalysisCalculateMolarMass) \
    6461  (AnalysisDipoleAngularCorrelation) \
    6562  (AnalysisDipoleCorrelation) \

  • src/Actions/Makefile.am

    r0d4168 rcc6e5c  
    4949  Actions/OptionTrait.hpp \
    5050  Actions/Process.hpp \
    51   Actions/Reaction.hpp \
    52   Actions/Reaction_impl.hpp \
    53   Actions/Reaction_impl_header.hpp \
    54   Actions/Reaction_impl_pre.hpp \
    5551  Actions/toCLIString.hpp \
    5652  Actions/toPythonString.hpp \
    … …  
    119115
    120116ANALYSISACTIONSOURCE = \
    121   Actions/AnalysisAction/CalculateBoundingBoxAction.cpp \
    122   Actions/AnalysisAction/CalculateCellVolumeAction.cpp \
    123   Actions/AnalysisAction/CalculateMolarMassAction.cpp \
    124117  Actions/AnalysisAction/DipoleAngularCorrelationAction.cpp \
    125118  Actions/AnalysisAction/DipoleCorrelationAction.cpp \
    … …  
    130123  Actions/AnalysisAction/SurfaceCorrelationAction.cpp
    131124ANALYSISACTIONHEADER = \
    132   Actions/AnalysisAction/CalculateBoundingBoxAction.hpp \
    133   Actions/AnalysisAction/CalculateCellVolumeAction.hpp \
    134   Actions/AnalysisAction/CalculateMolarMassAction.hpp \
    135125  Actions/AnalysisAction/DipoleAngularCorrelationAction.hpp \
    136126  Actions/AnalysisAction/DipoleCorrelationAction.hpp \
    … …  
    141131  Actions/AnalysisAction/SurfaceCorrelationAction.hpp
    142132ANALYSISACTIONDEFS = \
    143   Actions/AnalysisAction/CalculateBoundingBoxAction.def \
    144   Actions/AnalysisAction/CalculateCellVolumeAction.def \
    145   Actions/AnalysisAction/CalculateMolarMassAction.def \
    146133  Actions/AnalysisAction/DipoleAngularCorrelationAction.def \
    147134  Actions/AnalysisAction/DipoleCorrelationAction.def \
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