Changeset 4ab5dc for src/UIElements

Timestamp:

Feb 12, 2016, 11:15:04 PM (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:

7cf0eb

Parents:

b375e7

git-author:

Frederik Heber <heber@…> (10/16/15 08:56:48)

git-committer:

Frederik Heber <heber@…> (02/12/16 23:15:04)

Message:

FIX: GLMoleculeObject_molecule still contained hack to get upper bound on molecule's bounding box.

• we don't longer need the hack as we have the molecule cleverly updating the box and an ObservedValue.

File:

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

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

@@ -413 +413 @@
 molecule::BoundingBoxInfo GLMoleculeObject_molecule::updateBoundingBox() const
 {
-  molecule::BoundingBoxInfo info = BoundingBox.get();
-  const molecule * const _molecule = getMolecule(MolIndex.get());
-  if (_molecule != NULL) {
-    // just update the position and radius by looking at the last atom
-    int atomcount = _molecule->getAtomCount();
-    atomId_t lastatomid = _molecule->lastChangedAtomId();
-    const atom * const lastatom =
-        const_cast<const World &>(World::getInstance()).getAtom(AtomById(lastatomid));
-    if (lastatom != NULL) {
-      const Vector oldcenter = info.position;
-      const double oldradius = info.radius;
-      // update position: center is exactly updated
-      Vector newcenter = (double)(atomcount-1) * oldcenter;
-      newcenter += lastatom->getPosition();
-      newcenter *= 1./(double)atomcount;
-      info.position = newcenter;
-      // update radius: radius is always larger than exact update
-      double newradius = newcenter.DistanceSquared(lastatom->getPosition());
-      double oldupdatedradius = oldradius*oldradius + (newcenter - oldcenter).NormSquared();
-      info.radius = sqrt( std::max(newradius, oldupdatedradius) );
-    }
-  } else
-    ELOG(2, "GLMoleculeObject_molecule cannot updateBoundingBox, molecule with "
-        << MolIndex.get() << " has disappeared.");
-  return info;
+  return BoundingBox.get();
 }