Changeset e39e7a for src/UIElements/Views/Qt4/Qt3D

Timestamp:

Jan 31, 2016, 12:43:17 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:

6a922b

Parents:

e3e52a

git-author:

Frederik Heber <heber@…> (08/31/15 12:38:50)

git-committer:

Frederik Heber <heber@…> (01/31/16 12:43:17)

Message:

Implemented more efficient per-molecule bounding box information.

• molecule now has internal bimaps to know the extent of itself in a cheap way, right map needs to be multiset_of to allow for non-unique values.
• moved BoundingBoxInfo from GLMolObject to molecule.
• is itself a Cacheable and is requested from GLMoleculeObject_molecule on new channel BoundingBoxChanged.
• Cacheable listens to AtomInserted, AtomRemoved, and AtomMoved.
• in molecule::changeAtomId() we also change BoundingBoxSweepingAxis entry.

Location:

src/UIElements/Views/Qt4/Qt3D

Files:

• GLMoleculeObject_molecule.cpp (modified) (4 diffs)
• GLMoleculeObject_molecule.hpp (modified) (4 diffs)

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

@@ -85 +85 @@
 const Observable::channels_t GLMoleculeObject_molecule::AtomsChannels(getAtomsChannels());
 const Observable::channels_t GLMoleculeObject_molecule::HullChannels(getAllAtomicChangesChannels());
-const Observable::channels_t GLMoleculeObject_molecule::BoundingBoxChannels(getAllAtomicChangesChannels());
+const Observable::channels_t GLMoleculeObject_molecule::BoundingBoxChannels(1, molecule::BoundingBoxChanged);
 const Observable::channels_t GLMoleculeObject_molecule::IndexChannels(1, molecule::IndexChanged);
 const Observable::channels_t GLMoleculeObject_molecule::NameChannels(1, molecule::MoleculeNameChanged);
@@ -403 +403 @@
 }
 
-GLMoleculeObject_molecule::BoundingBoxInfo GLMoleculeObject_molecule::initBoundingBox() const
-{
-  BoundingBoxInfo info;
+molecule::BoundingBoxInfo GLMoleculeObject_molecule::initBoundingBox() const
+{
+  molecule::BoundingBoxInfo info;
   info.position = zeroVec;
   info.radius = 0.;
@@ -411 +411 @@
 }
 
-GLMoleculeObject_molecule::BoundingBoxInfo GLMoleculeObject_molecule::updateBoundingBox() const
-{
-  BoundingBoxInfo info = BoundingBox.get();
+molecule::BoundingBoxInfo GLMoleculeObject_molecule::updateBoundingBox() const
+{
+  molecule::BoundingBoxInfo info = BoundingBox.get();
   const molecule * const _molecule = getMolecule(MolIndex.get());
   if (_molecule != NULL) {
@@ -472 +472 @@
 void GLMoleculeObject_molecule::resetBoundingBox()
 {
-  BoundingBoxInfo info = BoundingBox.get();
+  molecule::BoundingBoxInfo info = BoundingBox.get();
   setPosition(QVector3D(info.position[0], info.position[1], info.position[2]));
   setScale(info.radius + 0.3); // getBoundingSphere() only sees atoms as points, so make the box a bit bigger

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

@@ -24 +24 @@
 #include "GLMoleculeObject_bond.hpp"
 
+#include "molecule.hpp"
+
 class atom;
 class bond;
 class GLMoleculeObject_atom;
 class GLWorldScene;
-class molecule;
 
 class GLMoleculeObject_molecule : public GLMoleculeObject, public Observer
@@ -109 +110 @@
   typedef std::set<atomId_t> atoms_t;
 
-  /** Structure for the required information on the bounding box.
-   *
-   */
-  struct BoundingBoxInfo {
-    //!> position of center
-    Vector position;
-    //!> radius of sphere
-    double radius;
-  };
-
-  /** Structure for the required information on the tesselation hull.
-   *
-   */
-  struct TesselationHullInfo {
-  };
-
-  BoundingBoxInfo initBoundingBox() const;
+  molecule::BoundingBoxInfo initBoundingBox() const;
 
   QGeometryData updateTesselationHull() const;
-  BoundingBoxInfo updateBoundingBox() const;
+  molecule::BoundingBoxInfo updateBoundingBox() const;
   atoms_t updateAtoms();
   moleculeId_t updateIndex() const;
@@ -153 +138 @@
   boost::function<std::string ()> MolNameUpdater;
   boost::function<QGeometryData ()> TesselationHullUpdater;
-  boost::function<BoundingBoxInfo ()> BoundingBoxUpdater;
+  boost::function<molecule::BoundingBoxInfo ()> BoundingBoxUpdater;
   boost::function<atoms_t ()> PresentAtomsUpdater;
 
@@ -163 +148 @@
   Cacheable<QGeometryData> TesselationHull;
   //!> contains newest version of the bounding box on request
-  ObservedValue<BoundingBoxInfo> BoundingBox;
+  ObservedValue<molecule::BoundingBoxInfo> BoundingBox;
   //!> contains the current live set of atoms for the molecule
   ObservedValue<atoms_t> PresentAtoms;