Changeset fb95a5

Timestamp:

Aug 5, 2015, 5:32:09 PM (10 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:

54bdaa

Parents:

f714763

git-author:

Frederik Heber <heber@…> (07/15/15 23:23:30)

git-committer:

Frederik Heber <heber@…> (08/05/15 17:32:09)

Message:

Added lastChanged..Id() to both World and molecule.

Location:

src

Files:

• World.cpp (modified) (6 diffs)
• World.hpp (modified) (2 diffs)
• molecule.cpp (modified) (8 diffs)
• molecule.hpp (modified) (2 diffs)

src/World.cpp

@@ -82 +82 @@
 
 atom* World::_lastchangedatom = NULL;
+atomId_t World::_lastchangedatomid = -1;
 molecule* World::_lastchangedmol = NULL;
+moleculeId_t World::_lastchangedmolid = -1;
 
 /******************************* getter and setter ************************/
@@ -317 +319 @@
   molecules[mol->getId()] = mol;
   _lastchangedmol = mol;
+  _lastchangedmolid = mol->getId();
   NOTIFY(MoleculeInserted);
   return mol;
@@ -333 +336 @@
     OBSERVE;
     _lastchangedmol = mol;
+    _lastchangedmolid = mol->getId();
     NOTIFY(MoleculeRemoved);
   }
@@ -353 +357 @@
   atoms[res->getId()] = res;
   _lastchangedatom = res;
+  _lastchangedatomid = res->getId();
   NOTIFY(AtomInserted);
   return res;
@@ -365 +370 @@
   atoms[atom->getId()] = atom;
   _lastchangedatom = atom;
+  _lastchangedatomid = atom->getId();
   NOTIFY(AtomInserted);
   return atom->getId();
@@ -381 +387 @@
     OBSERVE;
     _lastchangedatom = atom;
+    _lastchangedatomid = atom->getId();
     NOTIFY(AtomRemoved);
   }

src/World.hpp

@@ -126 +126 @@
   template <class T> const T* lastChanged() const
   { return detail::lastChanged<T>(); }
+
+  const atomId_t lastChangedAtomId() const
+  { return _lastchangedatomid; }
+
+  const moleculeId_t lastChangedMolId() const
+  { return _lastchangedmolid; }
 
     /***** getter and setter *****/
@@ -520 +526 @@
   friend const molecule *detail::lastChanged<molecule>();
   static atom *_lastchangedatom;
+  static atomId_t _lastchangedatomid;
   static molecule*_lastchangedmol;
+  static moleculeId_t _lastchangedmolid;
 
   BondGraph *BG;

src/molecule.cpp

@@ -83 +83 @@
   BondCount(this,boost::bind(&molecule::doCountBonds,this),"BondCount"),
   atomIdPool(1, 20, 100),
+  _lastchangedatom(NULL),
+  _lastchangedatomid(-1),
   last_atom(0)
 {
@@ -153 +155 @@
   OBSERVE;
   if(atomIdPool.reserveId(newNr)){
-    _lastchangedatom = target;
     NOTIFY(AtomNrChanged);
     if (oldNr != -1)  // -1 is reserved and indicates no number
@@ -161 +162 @@
         "molecule::changeAtomNr() - given target is NULL, cannot set Nr or name.");
     target->setNr(newNr);
+    _lastchangedatom = target;
+    _lastchangedatomid = target->getId();
     InsertLocalToGlobalId(target);
     setAtomName(target);
@@ -222 +225 @@
   {
     _lastchangedatom = _atom;
+    _lastchangedatomid = _atom->getId();
     NOTIFY(AtomRemoved);
   }
@@ -242 +246 @@
   {
     _lastchangedatom = key;
+    _lastchangedatomid = key->getId();
     NOTIFY(AtomRemoved);
   }
@@ -266 +271 @@
   NOTIFY(AtomInserted);
   _lastchangedatom = key;
+  _lastchangedatomid = key->getId();
   std::pair<iterator,bool> res = atomIds.insert(key->getId());
   if (res.second) { // push atom if went well
@@ -1056 +1062 @@
         // emit others about one of our atoms moved
         _lastchangedatom = const_cast<atom *>(_atom);
+        _lastchangedatomid = _atom->getId();
         OBSERVE;
         NOTIFY(AtomMoved);
@@ -1064 +1071 @@
         // emit others about one of our atoms moved
         _lastchangedatom = const_cast<atom *>(_atom);
+        _lastchangedatomid = _atom->getId();
         OBSERVE;
         NOTIFY(FormulaChanged);

src/molecule.hpp

@@ -122 +122 @@
   const atom* lastChanged() const
   { return _lastchangedatom; }
+  const atomId_t lastChangedAtomId() const
+  { return _lastchangedatomid; }
 
 public:
@@ -344 +346 @@
 
 private:
-  friend const atom *detail::lastChanged<atom>();
-  atom *_lastchangedatom;
+  atom* _lastchangedatom;
+  atomId_t _lastchangedatomid;
 
   int last_atom; //!< number given to last atom