Changeset f47e00b for src/Actions/FragmentationAction

Timestamp:

Apr 29, 2014, 12:42:43 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:

9bac15

Parents:

237f93

git-author:

Frederik Heber <heber@…> (01/11/14 20:57:55)

git-committer:

Frederik Heber <heber@…> (04/29/14 12:42:43)

Message:

FIX: SubgraphDissectionAction is now a MakroAction, fixed store-session.

• store-session would skip the select-atoms part.
• hence, now we just write SubgraphDissection() command to python script.

File:

• src/Actions/FragmentationAction/MolecularDynamicsAction.hpp (modified) (1 diff)

src/Actions/FragmentationAction/MolecularDynamicsAction.hpp

@@ -21 +21 @@
 
 #endif /* MOLECULARDYNAMICSACTION_HPP_ */
-
-//// some derived names: if CATEGORY is not given, we don't prefix with it
-//#ifdef CATEGORY
-//#define ACTION BOOST_PP_CAT(CATEGORY, BOOST_PP_CAT(ACTIONNAME, Action))
-//#define COMMAND BOOST_PP_CAT(CATEGORY, ACTIONNAME)
-//#define PARAMS BOOST_PP_CAT(CATEGORY, BOOST_PP_CAT(ACTIONNAME, Parameters))
-//#else
-//#define ACTION BOOST_PP_CAT(ACTIONNAME, Action)
-//#define COMMAND ACTIONNAME
-//#define PARAMS BOOST_PP_CAT(ACTIONNAME, Parameters)
-//#endif
-//// check if no lists given
-//#ifndef paramtypes
-//#define MAXPARAMTYPES 0
-//#else
-//#define MAXPARAMTYPES BOOST_PP_SEQ_SIZE(paramtypes)
-//#endif
-//#ifndef paramdefaults
-//#define MAXPARAMDEFAULTS 0
-//#else
-//#define MAXPARAMDEFAULTS BOOST_PP_SEQ_SIZE(paramdefaults)
-//#endif
-//
-//namespace MoleCuilder {
-//
-//// print a list of type ref followed, i.e. "int i, double position"
-//#define type_list(z,n,TYPELIST, VARLIST) \
-//  BOOST_PP_COMMA_IF(n)\
-//  BOOST_PP_SEQ_ELEM(n, TYPELIST) \
-//  BOOST_PP_SEQ_ELEM(n, VARLIST)
-//
-//void COMMAND(
-//#if defined paramtypes && defined paramreferences
-//#define BOOST_PP_LOCAL_MACRO(n) type_list(~, n, paramtypes, paramreferences)
-//#define BOOST_PP_LOCAL_LIMITS  (0, MAXPARAMTYPES-1)
-//#include BOOST_PP_LOCAL_ITERATE()
-//#endif
-//    );
-//
-//class FragmentationMolecularDynamicsAction;
-//
-//template <>
-//class ActionTraits<ACTION> : public ActionTrait {
-//public:
-//  ActionTraits() :
-//#ifndef SHORTFORM
-//    ActionTrait(OptionTrait(TOKEN, &typeid(void), DESCRIPTION, std::string()))
-//#else
-//    ActionTrait(OptionTrait(TOKEN, &typeid(void), DESCRIPTION, std::string(), SHORTFORM))
-//#endif /* SHORTFORM */
-//  {
-//  // initialize remainder of action info
-//#ifdef MENUNAME
-//    MenuTitle = MENUNAME;
-//#endif
-//#ifdef MENUPOSITION
-//    MenuPosition = MENUPOSITION;
-//#endif
-//
-//    // we got no options to initialize
-//  }
-//
-//  virtual ~ActionTraits() {
-//    //std::cout << "ActionTraits<" << BOOST_PP_STRINGIZE(ACTION) << ">::~ActionTraits() on instance " << this << " with name " << getName() << " called." << std::endl;
-//  }
-//};
-//
-//class FragmentationMolecularDynamicsAction : public MakroAction
-//{
-//public:
-//  FragmentationMolecularDynamicsAction();
-//  virtual ~FragmentationMolecularDynamicsAction();
-//
-//  // must be called after all primitive actions are present
-//  void prepare(ActionRegistry &AR);
-//  // must be called before alle primitive actions are removed
-//  void unprepare(ActionRegistry &AR);
-//
-//  virtual ActionState::ptr performCall();
-//  virtual ActionState::ptr performUndo(ActionState::ptr);
-//  virtual ActionState::ptr performRedo(ActionState::ptr);
-//
-//private:
-//  //!> flag to check whether actions have been prepared
-//  static bool isPrepared;
-//  //!> sequence of actions for this macro action
-//  static ActionSequence actions;
-//};
-//
-//}
-//
-//#undef ACTION
-//#undef COMMAND
-//#undef COMMANDFULL
-//#undef PARAMS
-//
-//#undef ACTIONNAME
-//#undef CATEGORY
-//#undef MENUNAME
-//#undef MENUPOSITION
-//#undef TOKEN
-//
-//#undef DESCRIPTION
-//#undef SHORTFORM
-//
-//#endif /* MOLECULARDYNAMICSACTION_HPP_ */