Ignore:
Timestamp:
Aug 9, 2013, 2:20:18 PM (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:
0afe00
Parents:
9c1324
git-author:
Frederik Heber <heber@…> (07/11/13 21:39:59)
git-committer:
Frederik Heber <heber@…> (08/09/13 14:20:18)
Message:

Added new MakroAction MolecularDynamicsAction.

  • this resides within fragmentation, as we perform the four steps ...
    • verlet-integration
    • fragmentation
    • fragmentation-automation
    • analyse-fragmentation-results ... for a given number of times, using ActionSequence::loop with steps.
  • outputs after every time integration step, controlled via DoOutput option.
  • action only instantiated if HAVE_JOBMARKET.
File:
1 edited

Legend:

Unmodified
Added
Removed
  • src/Actions/ActionRegistry.cpp

    r9c1324 r39986b  
    6969{
    7070  // first clear each macro action that require presence of all primitive ones
    71   MakroAction * presentAction =
    72       dynamic_cast<MakroAction *>(getActionByName("subgraph-dissection"));
    73   ASSERT( presentAction != NULL,
    74       "ActionRegistry::fillRegistry() - makro action has not been registered.");
    75   presentAction->unprepare(*this);
     71  {
     72    MakroAction * presentAction =
     73        dynamic_cast<MakroAction *>(getActionByName("subgraph-dissection"));
     74    ASSERT( presentAction != NULL,
     75        "ActionRegistry::fillRegistry() - makro action has not been registered.");
     76    presentAction->unprepare(*this);
     77  }
     78#ifdef HAVE_JOBMARKET
     79  {
     80    MakroAction * presentAction =
     81        dynamic_cast<MakroAction *>(getActionByName("molecular-dynamics"));
     82    ASSERT( presentAction != NULL,
     83        "ActionRegistry::fillRegistry() - makro action has not been registered.");
     84    presentAction->unprepare(*this);
     85  }
     86#endif
    7687
    7788  //std::cout << "ActionRegistry::~ActionRegistry() called, instance is " << this << "." << std::endl;
     
    98109
    99110  // now prepare each macro action that require presence of all primitive ones
    100   MakroAction * presentAction =
    101       dynamic_cast<MakroAction *>(getActionByName("subgraph-dissection"));
    102   ASSERT( presentAction != NULL,
    103       "ActionRegistry::fillRegistry() - makro action has not been registered.");
    104   presentAction->prepare(*this);
     111  {
     112    MakroAction * presentAction =
     113        dynamic_cast<MakroAction *>(getActionByName("subgraph-dissection"));
     114    ASSERT( presentAction != NULL,
     115        "ActionRegistry::fillRegistry() - makro action has not been registered.");
     116    presentAction->prepare(*this);
     117  }
     118#ifdef HAVE_JOBMARKET
     119  {
     120    MakroAction * presentAction =
     121        dynamic_cast<MakroAction *>(getActionByName("molecular-dynamics"));
     122    ASSERT( presentAction != NULL,
     123        "ActionRegistry::fillRegistry() - makro action has not been registered.");
     124    presentAction->prepare(*this);
     125  }
     126#endif
    105127}
    106128
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