Changeset f35f7e for src/UIElements/Qt4/InstanceBoard/QtObservedAtom.cpp

Timestamp:

Mar 14, 2016, 9:53:43 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:

7f1c00

Parents:

d845bd

git-author:

Frederik Heber <heber@…> (03/14/16 09:51:32)

git-committer:

Frederik Heber <heber@…> (03/14/16 09:53:43)

Message:

All QtObserved..::update..() now use the atom or molecule ref instead of index getter.

• the update() is called instantly by the Observable. Hence, the ref is still fully valid and always more recent than the index that needs updating. Also, it is way faster, as no lookup in the World is required and function may even get inlined.

File:

• src/UIElements/Qt4/InstanceBoard/QtObservedAtom.cpp (modified) (4 diffs)

src/UIElements/Qt4/InstanceBoard/QtObservedAtom.cpp

@@ -143 +143 @@
 }
 
-atomId_t QtObservedAtom::updateIndex()
-{
-  return const_cast<const World &>(World::getInstance()).lastChangedAtomId();
+#ifdef HAVE_INLINE
+inline
+#endif
+atomId_t QtObservedAtom::updateIndex(const atom &_atomref)
+{
+  return _atomref.getId();
 }
 
 QtObservedAtom::ListOfBonds_t QtObservedAtom::updateBonds(
-    const boost::function<const atomId_t ()> &_getAtomIndex)
+    const atom &_atom)
 {
   ListOfBonds_t ListOfBonds;
-  const atom * const _atom = getAtomConst(_getAtomIndex());
-  if (_atom != NULL) {
-    // make sure bonds is up-to-date
-    const BondList ListBonds = _atom->getListOfBonds();
-    for (BondList::const_iterator iter = ListBonds.begin();
-        iter != ListBonds.end();
-        ++iter)
-      ListOfBonds.insert( ListOfBonds.end(), std::make_pair(
-          (*iter)->leftatom->getId(),
-          (*iter)->rightatom->getId()) );
-  }
+  // make sure bonds is up-to-date
+  const BondList ListBonds = _atom.getListOfBonds();
+  for (BondList::const_iterator iter = ListBonds.begin();
+      iter != ListBonds.end();
+      ++iter)
+    ListOfBonds.insert( ListOfBonds.end(), std::make_pair(
+        (*iter)->leftatom->getId(),
+        (*iter)->rightatom->getId()) );
   return ListOfBonds;
 }
 
+#ifdef HAVE_INLINE
+inline
+#endif
 atomicNumber_t QtObservedAtom::updateElement(
-    const boost::function<const atomId_t ()> &_getAtomIndex)
-{
-  const atom * const _atom = getAtomConst(_getAtomIndex());
-  if (_atom != NULL) {
-    return _atom->getElementNo();
-  } else {
-    return (atomicNumber_t)-1;
-  }
-}
-
+    const atom &_atom)
+{
+  return _atom.getElementNo();
+}
+
+#ifdef HAVE_INLINE
+inline
+#endif
 QtObservedMolecule* QtObservedAtom::updateMoleculeIndex(
-    const boost::function<const atomId_t ()> &_getAtomIndex)
-{
-  const atom * const _atom = getAtomConst(_getAtomIndex());
-  if ((_atom != NULL) && (_atom->getMolecule() != NULL)) {
-    const moleculeId_t molid = _atom->getMolecule()->getId();
+    const atom &_atom)
+{
+  if (_atom.getMolecule() != NULL) {
+    const moleculeId_t molid = _atom.getMolecule()->getId();
       QtObservedMolecule* mol = board.getObservedMolecule(molid).get();
       if (mol != NULL)
@@ -193 +193 @@
 }
 
+#ifdef HAVE_INLINE
+inline
+#endif
 std::string QtObservedAtom::updateName(
-    const boost::function<const atomId_t ()> &_getAtomIndex)
-{
-  const atom * const _atom = getAtomConst(_getAtomIndex());
-  if (_atom != NULL) {
-    return _atom->getName();
-  } else {
-    return std::string("");
-  }
-}
-
+    const atom &_atom)
+{
+  return _atom.getName();
+}
+
+#ifdef HAVE_INLINE
+inline
+#endif
 Vector QtObservedAtom::updatePosition(
-    const boost::function<const atomId_t ()> &_getAtomIndex)
-{
-  const atom * const _atom = getAtomConst(_getAtomIndex());
-  if (_atom != NULL) {
-    return _atom->getPosition();
-  } else {
-    return zeroVec;
-  }
-}
-
+    const atom &_atom)
+{
+  return _atom.getPosition();
+}
+
+#ifdef HAVE_INLINE
+inline
+#endif
 bool QtObservedAtom::updateSelected(
-    const boost::function<const atomId_t ()> &_getAtomIndex)
-{
-  const atom * const _atom = getAtomConst(_getAtomIndex());
-  if (_atom != NULL) {
-    return _atom->getSelected();
-  } else {
-    return false;
-  }
+    const atom &_atom)
+{
+  return _atom.getSelected();
 }
 
@@ -353 +347 @@
   // fill ObservedValues: index first
   const boost::function<atomId_t ()> AtomIndexUpdater(
-      boost::bind(&QtObservedAtom::updateIndex));
+      boost::bind(&QtObservedAtom::updateIndex, boost::cref(*_atomref)));
 
   ObservedValue_wCallback<atomId_t> * const IndexObservable =
       new ObservedValue_wCallback<atomId_t>(
           _atomref,
-          boost::bind(&QtObservedAtom::updateIndex),
+          AtomIndexUpdater,
           "AtomIndex_"+toString(_id),
           _id,
@@ -371 +365 @@
   // fill ObservedValues: then all the other that need index
   const boost::function<ListOfBonds_t ()> AtomBondsUpdater(
-      boost::bind(&QtObservedAtom::updateBonds, AtomIndexGetter));
+      boost::bind(&QtObservedAtom::updateBonds, boost::cref(*_atomref)));
   const boost::function<atomicNumber_t ()> AtomElementUpdater(
-      boost::bind(&QtObservedAtom::updateElement, AtomIndexGetter));
+      boost::bind(&QtObservedAtom::updateElement, boost::cref(*_atomref)));
   const boost::function<QtObservedMolecule* ()> AtomMoleculeUpdater(
-      boost::bind(&QtObservedAtom::updateMoleculeIndex, this, AtomIndexGetter));
+      boost::bind(&QtObservedAtom::updateMoleculeIndex, this, boost::cref(*_atomref)));
   const boost::function<std::string ()> AtomNameUpdater(
-      boost::bind(&QtObservedAtom::updateName, AtomIndexGetter));
+      boost::bind(&QtObservedAtom::updateName, boost::cref(*_atomref)));
   const boost::function<Vector ()> AtomPositionUpdater(
-      boost::bind(&QtObservedAtom::updatePosition, AtomIndexGetter));
+      boost::bind(&QtObservedAtom::updatePosition, boost::cref(*_atomref)));
   const boost::function<bool ()> AtomSelectedUpdater(
-      boost::bind(&QtObservedAtom::updateSelected, AtomIndexGetter));
+      boost::bind(&QtObservedAtom::updateSelected, boost::cref(*_atomref)));
 
   _ObservedValues[AtomBonds] = new ObservedValue_wCallback<ListOfBonds_t, atomId_t>(