Changeset 6a3c83

Timestamp:

Apr 6, 2012, 11:46:15 AM (13 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:

760c4c

Parents:

d25bec

git-author:

Frederik Heber <heber@…> (04/06/12 09:57:43)

git-committer:

Frederik Heber <heber@…> (04/06/12 11:46:15)

Message:

Cleaned observer structure in molecule.

• FIX: Several OBSERVE were not needed, as update trigger was already contained in sub functions called in these routines.
• Added NotificationType enumeration of channels: Atom insertion, atom removal, atom nr changes, and molecule name changes.
• OBSERVE and NOTIFY used in the functions only where the direct change occurs.

Location:

src

Files:

• molecule.cpp (modified) (11 diffs)
• molecule.hpp (modified) (1 diff)

src/molecule.cpp

@@ -67 +67 @@
   last_atom(0)
 {
+  // add specific channels
+  Channels *OurChannel = new Channels;
+  NotificationChannels.insert( std::make_pair( this, OurChannel) );
+  for (size_t type = 0; type < (size_t)NotificationType_MAX; ++type)
+    OurChannel->addChannel(type);
 
   strcpy(name,World::getInstance().getDefaultName().c_str());
@@ -107 +112 @@
 void molecule::setName(const std::string _name){
   OBSERVE;
+  NOTIFY(MoleculeNameChanged);
   cout << "Set name of molecule " << getId() << " to " << _name << endl;
   strncpy(name,_name.c_str(),MAXSTRINGSIZE);
@@ -114 +120 @@
   OBSERVE;
   if(atomIdPool.reserveId(newNr)){
+    NOTIFY(AtomNrChanged);
     if (oldNr != -1)  // -1 is reserved and indicates no number
       atomIdPool.releaseId(oldNr);
@@ -172 +179 @@
 {
   OBSERVE;
+  NOTIFY(AtomRemoved);
   const_iterator iter = loc;
   ++iter;
   atom * const _atom = const_cast<atom *>(*loc);
   atomIds.erase( _atom->getId() );
+  {
+    NOTIFY(AtomNrChanged);
+    atomIdPool.releaseId(_atom->getNr());
+    _atom->setNr(-1);
+  }
   formula-=_atom->getType();
   _atom->removeFromMolecule();
@@ -184 +197 @@
 {
   OBSERVE;
+  NOTIFY(AtomRemoved);
   const_iterator iter = find(key);
   if (iter != end()){
     ++iter;
     atomIds.erase( key->getId() );
-    atomIdPool.releaseId(key->getNr());
-    key->setNr(-1);
+    {
+      NOTIFY(AtomNrChanged);
+      atomIdPool.releaseId(key->getNr());
+      key->setNr(-1);
+    }
     formula-=key->getType();
     key->removeFromMolecule();
@@ -199 +216 @@
 {
   OBSERVE;
+  NOTIFY(AtomInserted);
   std::pair<iterator,bool> res = atomIds.insert(key->getId());
   if (res.second) { // push atom if went well
+    NOTIFY(AtomNrChanged);
     key->setNr(atomIdPool.getNextId());
     setAtomName(key);
@@ -232 +251 @@
 bool molecule::AddAtom(atom *pointer)
 {
-  OBSERVE;
   if (pointer != NULL) {
     insert(pointer);
@@ -248 +266 @@
 {
   atom *retval = NULL;
-  OBSERVE;
   if (pointer != NULL) {
     atom *walker = pointer->clone();
@@ -298 +315 @@
 //  Info info(__func__);
   bool AllWentWell = true;    // flag gathering the boolean return value of molecule::AddAtom and other functions, as return value on exit
-  OBSERVE;
   double bondlength;  // bond length of the bond to be replaced/cut
   double bondangle;  // bond angle of the bond to be replaced/cut
@@ -656 +672 @@
 bond * molecule::AddBond(atom *atom1, atom *atom2, int degree)
 {
-  OBSERVE;
   bond *Binder = NULL;
 
@@ -748 +763 @@
 {
   ASSERT(pointer, "Null pointer passed to molecule::RemoveAtom().");
-  OBSERVE;
   RemoveBonds(pointer);
   pointer->removeFromMolecule();

src/molecule.hpp

@@ -92 +92 @@
   molecule();
   virtual ~molecule();
+
+public:
+
+  /******* Notifications *******/
+
+  //!> enumeration of present notification types: only insertion/removal of atoms or molecules
+  enum NotificationType {
+    AtomInserted,
+    AtomRemoved,
+    AtomNrChanged,
+    MoleculeNameChanged,
+    NotificationType_MAX
+  };
 
 public: