Changeset 76c238 for src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_molecule.cpp

Timestamp:

Apr 20, 2016, 8:52:04 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:

4690a7

Parents:

1d9b6dd

git-author:

Frederik Heber <heber@…> (03/21/16 23:32:47)

git-committer:

Frederik Heber <heber@…> (04/20/16 08:52:04)

Message:

Removed GLMoleculeObject_molecule::getPresentAtoms() and changed atomRemoved slot of GLMoleculeObject_molecule.

• this required AtomsInSceneMap to use new Index.

File:

• src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_molecule.cpp (modified) (8 diffs)

src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_molecule.cpp

@@ -183 +183 @@
 
   // we need at least three points for tesselation
-  if (getPresentAtoms().size() >= 3) {
+  if (AtomsinSceneMap.size() >= 3) {
     // Tesselate the points.
     Tesselation T;
@@ -258 +258 @@
   LOG(4, "INFO: GLMoleculeObject_molecule: new index is "+toString(newId)+".");
   setObjectId(newId);
-
-  emit indexChanged(this, oldId, newId);
 }
 
@@ -361 +359 @@
 void GLMoleculeObject_molecule::atomInserted(QtObservedAtom::ptr _atom)
 {
-  const atomId_t atomid = _atom->getAtomIndex();
-  LOG(3, "INFO: GLMoleculeObject_molecule: Received signal atomInserted for atom "+toString(atomid)+".");
+  const ObservedValue_Index_t atomid = _atom->getIndex();
+  LOG(3, "INFO: GLMoleculeObject_molecule: Received signal atomInserted for atom "
+      << _atom->getAtomIndex());
 
   if (_atom) {
@@ -371 +370 @@
             _atom);
     ASSERT( atomObject != NULL,
-        "GLMoleculeObject_molecule::atomInserted - could not create atom object for "+toString(atomid));
+        "GLMoleculeObject_molecule::atomInserted - could not create atom object for "
+        +toString(_atom->getAtomIndex()));
     AtomNodeMap::iterator iter = AtomsinSceneMap.find(atomid);
     ASSERT(iter == AtomsinSceneMap.end(),
-        "GLMoleculeObject_molecule::atomInserted - same atom with id "+toString(atomid)+" added again.");
+        "GLMoleculeObject_molecule::atomInserted - same atom with id "
+        +toString(_atom->getAtomIndex())+" added again.");
     AtomsinSceneMap.insert( make_pair(atomid, atomObject) );
 
@@ -389 +390 @@
 
     if (m_objectId  == -1)
-      setObjectId(atomid);
+      setObjectId(_atom->getAtomIndex());
 
     // first reset bonds when signals connections have been made
@@ -405 +406 @@
  * @param _id id of atom to remove
  */
-void GLMoleculeObject_molecule::atomRemoved(const atomId_t _id)
+void GLMoleculeObject_molecule::atomRemoved(ObservedValue_Index_t _id)
 {
   LOG(3, "INFO: GLMoleculeObject_molecule: Received signal atomRemoved for atom "+toString(_id)+".");
   // bonds are removed by signal coming from ~bond
-
-  if ((unsigned int)m_objectId == _id)
-    setObjectId(-1);
 
   // remove atoms
@@ -437 +435 @@
     for (AtomNodeMap::iterator iter = AtomsinSceneMap.begin();iter != AtomsinSceneMap.end(); ++ iter){
       if (iter->second == atomObject)
-        hoverAtomId = iter->first;
+        hoverAtomId = iter->second->objectId();
     }
 
@@ -554 +552 @@
   emit moleculeClicked(ObservedMolecule->getMolIndex());
 }
-
-void GLMoleculeObject_molecule::changeAtomId(
-    GLMoleculeObject_atom *ob,
-    const atomId_t oldId,
-    const atomId_t newId)
-{
-  LOG(3, "INFO: GLMoleculeObject_molecule - change atom id " << oldId << " to " << newId << ".");
-
-  // Remove from map.
-  AtomNodeMap::iterator iter = AtomsinSceneMap.find(oldId);
-  ASSERT(iter != AtomsinSceneMap.end(),
-      "GLMoleculeObject_molecule::changeAtomId() - atom with old id "+toString(oldId)+" not on display.");
-  ASSERT(iter->second == ob,
-      "GLMoleculeObject_molecule::changeAtomId() - atom with id "
-      +toString(oldId)+" does not match with object in AtomsinSceneMap.");
-  AtomsinSceneMap.erase(iter);
-
-  // Reinsert with new id.
-  {
-    AtomNodeMap::iterator iter = AtomsinSceneMap.find(newId);
-    ASSERT(iter == AtomsinSceneMap.end(),
-          "GLMoleculeObject_molecule::changeAtomId() - atom with new id "+toString(newId)+" already known.");
-  }
-  AtomsinSceneMap.insert( make_pair(newId, ob) );
-}
-
-
-GLMoleculeObject_molecule::atoms_t GLMoleculeObject_molecule::getPresentAtoms() const
-{
-  atoms_t returnAtomIds;
-  returnAtomIds.insert(
-      MapKeyConstIterator<AtomNodeMap::const_iterator>(const_cast<const AtomNodeMap &>(AtomsinSceneMap).begin()),
-      MapKeyConstIterator<AtomNodeMap::const_iterator>(const_cast<const AtomNodeMap &>(AtomsinSceneMap).end()));
-  return returnAtomIds;
-}