Changeset c60665 for src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_atom.cpp

Timestamp:

Oct 5, 2013, 9:30:38 AM (11 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:

07414d7

Parents:

917659

git-author:

Frederik Heber <heber@…> (09/05/13 07:27:00)

git-committer:

Frederik Heber <heber@…> (10/05/13 09:30:38)

Message:

Rewrote Observer structure of GLMoleculeObject_bond.

• renamed leftatom/rightatom to ...observable to clarify what they are used for, and we check whether either is still there before signing off.
• we have three instances to take care of: bond, leftatom, rightatom.
• we signOn to each Observable as well to get noticed via subjectKilled().
• we only use subjectKilled() where we signOff() from the other two and then from all Notifications.
• GLWorldScene is informed via BondRemoved and actually deletes the GLMoleculeObject_bond instance.
• we use booleans to indicate whether we are still connected and sign off via subjectKilled(), emitting BondRemoved, or in dstor, without emit.
• we do not use BlockingQueuedConnection yet but as soon as threads are introcued.

File:

• src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_atom.cpp (modified) (1 diff)

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

@@ -116 +116 @@
   size_t elementno = 0;
   const atom *_atom = World::getInstance().getAtom(AtomById(atomicid));
+  const element *_type = NULL;
   if (_atom != NULL) {
-    const element *_type = _atom->getType();
-    if (_type != NULL) {
-      elementno = _type->getAtomicNumber();
-    } else { // if no element yet, set to hydrogen
-      elementno = 1;
-    }
-    LOG(4, "INFO: GLMoleculeObject_atom::resetIndex() - new element number is "+toString(elementno)+".");
-
-    // set materials
-    QGLMaterial *elementmaterial = getMaterial(elementno);
-    ASSERT(elementmaterial != NULL,
-        "GLMoleculeObject_atom::GLMoleculeObject_atom() - QGLMaterial ref from getter function is NULL.");
-    setMaterial(elementmaterial);
-
-    // set scale
-    double radius = 0.;
-    if (_type != NULL) {
-      radius = _type->getVanDerWaalsRadius();
-    } else {
-      radius = 0.5;
-    }
-    setScale( radius / 4. );
+    _type = _atom->getType();
   } else {
     ELOG(2, "Atom with id "+toString(atomicid)+" is already gone.");
   }
+  if (_type != NULL) {
+    elementno = _type->getAtomicNumber();
+  } else { // if no element yet, set to hydrogen
+    elementno = 1;
+  }
+  LOG(4, "INFO: GLMoleculeObject_atom::resetIndex() - new element number is "+toString(elementno)+".");
+
+  // set materials
+  QGLMaterial *elementmaterial = getMaterial(elementno);
+  ASSERT(elementmaterial != NULL,
+      "GLMoleculeObject_atom::GLMoleculeObject_atom() - QGLMaterial ref from getter function is NULL.");
+  setMaterial(elementmaterial);
+
+  // set scale
+  double radius = 0.;
+  if (_type != NULL) {
+    radius = _type->getVanDerWaalsRadius();
+  } else {
+    radius = 0.5;
+  }
+  setScale( radius / 4. );
 }