Changeset 7f1865d

Timestamp:

Feb 11, 2016, 8:06:49 AM (9 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:

4a328f

Parents:

b71881

git-author:

Frederik Heber <heber@…> (12/28/15 06:28:10)

git-committer:

Frederik Heber <heber@…> (02/11/16 08:06:49)

Message:

Added template functions to (un)set vector of instances in a row.

Location:

src

Files:

• World.cpp (modified) (17 diffs)
• World.hpp (modified) (1 diff)

src/World.cpp

@@ -601 +601 @@
 /************************** Selection of Atoms and molecules ******************/
 
+// translate type's selection member functions to overloaded with specific type
+
+template <class T>
+void World::selectVectorOfInstances(const typename T::iterator _begin, const typename T::iterator _end)
+{
+  std::for_each(_begin,_end,
+      boost::bind(&World::selectInstance<typename T::value_type::second_type>,
+          boost::bind(_take<typename T::value_type::second_type,typename T::value_type>::get, _1)));
+}
+
+template <class T>
+void World::unselectVectorOfInstances(const typename  T::iterator _begin, const typename T::iterator _end)
+{
+  std::for_each(_begin,_end,
+      boost::bind(&World::unselectInstance<typename T::value_type::second_type>,
+          boost::bind(_take<typename T::value_type::second_type,typename T::value_type>::get, _1)));
+}
+
 // Atoms
 
@@ -606 +624 @@
   OBSERVE;
   NOTIFY(SelectionChanged);
+  unselectVectorOfInstances<AtomSet>(selectedAtoms.begin(), selectedAtoms.end());
   selectedAtoms.clear();
 }
@@ -618 +637 @@
   invertedSelection.erase(iter, invertedSelection.end());
   // apply new selection
+  unselectVectorOfInstances<AtomSet>(selectedAtoms.begin(), selectedAtoms.end());
   selectedAtoms.clear();
   void (World::*selector)(const atom*) = &World::selectAtom; // needed for type resolution of overloaded function
@@ -630 +650 @@
   boost::function<void (const atomId_t)> IdSelector =
       boost::bind(static_cast<void (World::*)(const atomId_t)>(&World::selectAtom), this, _1);
+  unselectVectorOfInstances<AtomSet>(selectedAtoms.begin(), selectedAtoms.end());
   selectedAtoms.clear();
   std::for_each(atomids.begin(),atomids.end(), IdSelector);
@@ -644 +665 @@
       atomids.begin());
   selectedAtoms_Stack.push( atomids );
+  unselectVectorOfInstances<AtomSet>(selectedAtoms.begin(), selectedAtoms.end());
   selectedAtoms.clear();
 }
@@ -652 +674 @@
   // atom * is unchanged in this function, but we do store entity as changeable
   ASSERT(_atom,"Invalid pointer in selection of atom");
-  selectedAtoms[_atom->getId()]=const_cast<atom *>(_atom);
+  selectAtom(_atom->getId());
 }
 
@@ -660 +682 @@
   ASSERT(atoms.count(id),"Atom Id selected that was not in the world");
   selectedAtoms[id]=atoms[id];
+  atoms[id]->select();
 }
 
@@ -699 +722 @@
   NOTIFY(SelectionChanged);
   ASSERT(atoms.count(id),"Atom Id unselected that was not in the world");
+  atoms[id]->unselect();
   selectedAtoms.erase(id);
 }
@@ -736 +760 @@
 
 bool World::isSelected(const atom *_atom) const {
-  return isAtomSelected(_atom->getId());
+  const bool status = isAtomSelected(_atom->getId());
+   ASSERT( status == _atom->selected,
+      "World::isSelected() - mismatch between selection state in atom "+
+      toString(_atom->getId())+" and World.");
+  return status;
 }
 
@@ -778 +806 @@
   OBSERVE;
   NOTIFY(SelectionChanged);
+  unselectVectorOfInstances<MoleculeSet>(selectedMolecules.begin(), selectedMolecules.end());
   selectedMolecules.clear();
 }
@@ -791 +820 @@
   invertedSelection.erase(iter, invertedSelection.end());
   // apply new selection
+  unselectVectorOfInstances<MoleculeSet>(selectedMolecules.begin(), selectedMolecules.end());
   selectedMolecules.clear();
   void (World::*selector)(const molecule*) = &World::selectMolecule; // needed for type resolution of overloaded function
@@ -803 +833 @@
   boost::function<void (const moleculeId_t)> IdSelector =
       boost::bind(static_cast<void (World::*)(const moleculeId_t)>(&World::selectMolecule), this, _1);
+  unselectVectorOfInstances<MoleculeSet>(selectedMolecules.begin(), selectedMolecules.end());
   selectedMolecules.clear();
   std::for_each(moleculeids.begin(),moleculeids.end(), IdSelector);
@@ -819 +850 @@
       moleculeids.begin());
   selectedMolecules_Stack.push( moleculeids );
+  unselectVectorOfInstances<MoleculeSet>(selectedMolecules.begin(), selectedMolecules.end());
   selectedMolecules.clear();
 }
@@ -827 +859 @@
   // molecule * is unchanged in this function, but we do store entity as changeable
   ASSERT(_mol,"Invalid pointer to molecule in selection");
-  selectedMolecules[_mol->getId()]=const_cast<molecule *>(_mol);
+  selectMolecule(_mol->getId());
 }
 
@@ -834 +866 @@
   NOTIFY(SelectionChanged);
   ASSERT(molecules.count(id),"Molecule Id selected that was not in the world");
+  molecules[id]->select();
   selectedMolecules[id]=molecules[id];
 }
@@ -875 +908 @@
   NOTIFY(SelectionChanged);
   ASSERT(molecules.count(id),"No such molecule with ID in unselection");
+  molecules[id]->unselect();
   selectedMolecules.erase(id);
 }
@@ -913 +947 @@
 
 bool World::isSelected(const molecule *_mol) const {
-  return isMoleculeSelected(_mol->getId());
+  const bool status = isMoleculeSelected(_mol->getId());
+  ASSERT( status == _mol->selected,
+      "World::isSelected() - mismatch in selection status between mol "+
+      toString(_mol->getId())+" and World.");
+  return status;
 }
 

src/World.hpp

@@ -536 +536 @@
 
 private:
+  /** Helper to access atom::select() and molecule::select() only by type.
+   *
+   */
+  template <class T>
+  static void selectInstance(T _instance)
+  { _instance->select(); }
+
+  /** Helper to access atom::unselect() and molecule::unselect() only by type.
+   *
+   */
+  template <class T>
+  static void unselectInstance(T _instance)
+  { _instance->unselect(); }
+
+  /** Forward declaration of a helper function for selecting a vector of instances.
+   *
+   * \note only implemented inside World.
+   *
+   */
+  template <class T>
+  void selectVectorOfInstances(const typename T::iterator _begin, const typename T::iterator _end);
+
+  /** Forward declaration of a helper function for unselecting a vector of instances.
+   *
+   * \note only implemented inside World.
+   *
+   */
+  template <class T>
+  void unselectVectorOfInstances(const typename T::iterator _begin, const typename T::iterator _end);
+
+private:
 
   friend const atom *detail::lastChanged<atom>();