Changeset ce4126 for src


Ignore:
Timestamp:
Sep 8, 2014, 9:36:29 PM (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:
dae158
Parents:
8592c9
git-author:
Frederik Heber <heber@…> (08/30/14 15:16:38)
git-committer:
Frederik Heber <heber@…> (09/08/14 21:36:29)
Message:

FIX: Added update mechanism to GLWorldScene when WorldTime changes.

  • bonds were not updated when WorldTime changed, atoms only change because each was subscribed to WorldTime.
  • Now, just GLWorldView is subscribed to WorldTime::TimeChanged, emitting TimeChanged and activating GLWorldScene::updated() signal.
  • GLWorldScene has access to private reset..() functions of GLMoleculeObject_atom and GLMoleculeObject_bond.
  • added GLWorldScene::update(), enhancing (also modified) ::init() function. It does not use molecules anymore, but directly the World's atoms. These are iterated over, checked whether already present and updated or added. Similarly with bonds. update() is activated on signal updated().
Location:
src/UIElements/Views/Qt4/Qt3D
Files:
7 edited

Legend:

Unmodified
Added
Removed

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

    r8592c9 rce4126  
    6969  }
    7070  World::getInstance().signOn(this, World::SelectionChanged);
    71   WorldTime::getInstance().signOn(this, WorldTime::TimeChanged);
    7271
    7372  // set the object's id
    … …  
    8988  }
    9089  World::getInstance().signOff(this, World::SelectionChanged);
    91   WorldTime::getInstance().signOff(this, WorldTime::TimeChanged);
    9290}
    9391
    … …  
    230228        break;
    231229    }
    232   } else {
    233     // notification from world
    234 #ifdef LOG_OBSERVER
    235     observerLog().addMessage() << "++ Update of Observer "<< observerLog().getName(static_cast<Observer *>(this))
    236           << " received notification from Worldtime for channel "
    237           << notification->getChannelNo() << ".";
    238 #endif
    239     switch (notification->getChannelNo()) {
    240       case WorldTime::TimeChanged:
    241         resetPosition();
    242         emit changed();
    243         break;
    244       default:
    245         break;
    246     }
    247230  }
    248231}

  • src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_atom.hpp

    r8592c9 rce4126  
    2222#include "types.hpp"
    2323
     24class GLWorldScene;
     25
    2426class GLMoleculeObject_atom : public GLMoleculeObject, public Observer
    2527{
    … …  
    4244  void indexChanged(GLMoleculeObject_atom *ob, int oldId, int newId);
    4345
    44 public:
     46private:
     47  //!> grant GLWorldScene acess to reset functions
     48  friend class GLWorldScene;
     49
    4550  void resetPosition();
    4651

  • src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_bond.hpp

    r8592c9 rce4126  
    2323class atom;
    2424
     25class GLWorldScene;
     26
    2527class GLMoleculeObject_bond : public GLMoleculeObject, public Observer
    2628{
    … …  
    4143
    4244private:
     45  //!> grant WorldScene access to reset functions
     46  friend class GLWorldScene;
     47
    4348  /** Recalculates the position of the cylinder representing the bond.
    4449   *

  • src/UIElements/Views/Qt4/Qt3D/GLWorldScene.cpp

    r8592c9 rce4126  
    9494  }
    9595
     96  connect(this, SIGNAL(updated()), this, SLOT(update()));
     97
    9698  setSelectionMode(SelectAtom);
    9799
    … …  
    110112void GLWorldScene::init()
    111113{
    112   const std::vector<molecule*> &molecules = World::getInstance().getAllMolecules();
    113 
    114   if (molecules.size() > 0) {
    115     for (std::vector<molecule*>::const_iterator Runner = molecules.begin();
    116         Runner != molecules.end();
    117         Runner++) {
    118 
    119       for (molecule::const_iterator atomiter = (*Runner)->begin();
    120           atomiter != (*Runner)->end();
    121           ++atomiter) {
    122         // create atom objects in scene
     114  const std::vector<atom*> &atoms = World::getInstance().getAllAtoms();
     115
     116  if (atoms.size() > 0) {
     117    for (std::vector<atom*>::const_iterator atomiter = atoms.begin();
     118        atomiter != atoms.end();
     119        atomiter++) {
     120      // create atom objects in scene
     121      atomInserted((*atomiter)->getId());
     122
     123      // create bond objects in scene
     124      const BondList &bondlist = (*atomiter)->getListOfBonds();
     125      for (BondList::const_iterator bonditer = bondlist.begin();
     126          bonditer != bondlist.end();
     127          ++bonditer) {
     128        const bond::ptr _bond = *bonditer;
     129        const GLMoleculeObject_bond::SideOfBond side = (_bond->leftatom == *atomiter) ?
     130            GLMoleculeObject_bond::left : GLMoleculeObject_bond::right;
     131        bondInserted(_bond, side);
     132      }
     133    }
     134  }
     135}
     136
     137/** Update the WorldScene with molecules and atoms from World.
     138 *
     139 * This function should be called after e.g. WorldTime::TimeChanged was
     140 * received or after another molecule has been loaded.
     141 *
     142 */
     143void GLWorldScene::update()
     144{
     145  const std::vector<atom*> &atoms = World::getInstance().getAllAtoms();
     146
     147  if (atoms.size() > 0) {
     148    for (std::vector<atom*>::const_iterator atomiter = atoms.begin();
     149        atomiter != atoms.end();
     150        atomiter++) {
     151      // check whether atom already exists
     152      const atomId_t atomid = (*atomiter)->getId();
     153      const bool atom_present = AtomsinSceneMap.count(atomid);
     154      if (!atom_present)
    123155        atomInserted((*atomiter)->getId());
    124 
    125         // create bond objects in scene
    126         const BondList &bondlist = (*atomiter)->getListOfBonds();
    127         for (BondList::const_iterator bonditer = bondlist.begin();
    128             bonditer != bondlist.end();
    129             ++bonditer) {
    130           const bond::ptr _bond = *bonditer;
    131           const GLMoleculeObject_bond::SideOfBond side = (_bond->leftatom == *atomiter) ?
    132               GLMoleculeObject_bond::left : GLMoleculeObject_bond::right;
     156      else
     157        AtomsinSceneMap[atomid]->resetPosition();
     158
     159
     160      // create bond objects in scene
     161      const BondList &bondlist = (*atomiter)->getListOfBonds();
     162      for (BondList::const_iterator bonditer = bondlist.begin();
     163          bonditer != bondlist.end();
     164          ++bonditer) {
     165        const bond::ptr _bond = *bonditer;
     166        const GLMoleculeObject_bond::SideOfBond side = (_bond->leftatom == *atomiter) ?
     167            GLMoleculeObject_bond::left : GLMoleculeObject_bond::right;
     168        bool bond_present = false;
     169        const BondIds ids = getBondIds(_bond,side);
     170        if (atom_present) {
     171          // check whether bond is not present already
     172          bond_present = BondsinSceneMap.count(ids);
     173        }
     174        if (!bond_present)
    133175          bondInserted(_bond, side);
     176        else {
     177          BondsinSceneMap[ids]->resetPosition();
     178          BondsinSceneMap[ids]->resetWidth();
    134179        }
    135180      }
    … …  
    246291}
    247292
    248 /** Adds a bond to the scene.
    249  *
    250  * @param _bond bond to add
    251  * @param side which side of the bond (left or right)
    252  */
    253 void GLWorldScene::bondInserted(const bond::ptr _bond, const enum GLMoleculeObject_bond::SideOfBond side)
    254 {
    255   LOG(3, "INFO: GLWorldScene::bondInserted() - Adding bond "+toString(*_bond)+".");
    256   //LOG(4, "INFO: Currently present bonds " << BondsinSceneMap << ".");
    257 
     293/** Helper function to get bond ids in the correct order for BondNodeMap.
     294 *
     295 * \return pair of ids in correct order.
     296 */
     297GLWorldScene::BondIds GLWorldScene::getBondIds(
     298    const bond::ptr _bond,
     299    const enum GLMoleculeObject_bond::SideOfBond _side) const
     300{
    258301  BondIds ids;
    259   switch (side) {
     302  switch (_side) {
    260303    case GLMoleculeObject_bond::left:
    261304      ids = std::make_pair(_bond->leftatom->getId(), _bond->rightatom->getId());
    … …  
    265308      break;
    266309  }
    267 #ifndef NDEBUG
     310  return ids;
     311}
     312
     313/** Adds a bond to the scene.
     314 *
     315 * @param _bond bond to add
     316 * @param side which side of the bond (left or right)
     317 */
     318void GLWorldScene::bondInserted(const bond::ptr _bond, const enum GLMoleculeObject_bond::SideOfBond _side)
     319{
     320  LOG(3, "INFO: GLWorldScene::bondInserted() - Adding bond "+toString(*_bond)+".");
     321  //LOG(4, "INFO: Currently present bonds " << BondsinSceneMap << ".");
     322
     323  const BondIds ids = getBondIds(_bond, _side);
    268324  BondNodeMap::iterator iter = BondsinSceneMap.find(ids);
    269   ASSERT(iter == BondsinSceneMap.end(),
    270       "GLWorldScene::bondAdded() - same left-sided bond "+toString(*_bond)+" added again.");
    271 #endif
    272   GLMoleculeObject_bond * bondObject =
    273       new GLMoleculeObject_bond(meshCylinder, this, _bond, side);
    274   connect (
    275       bondObject, SIGNAL(BondRemoved(const atomId_t, const atomId_t)),
    276       this, SLOT(bondRemoved(const atomId_t, const atomId_t)));
    277   connect (bondObject, SIGNAL(changed()), this, SIGNAL(changed()));
    278   BondsinSceneMap.insert( make_pair(ids, bondObject) );
    279 //    BondIdsinSceneMap.insert( Leftids );
     325  if (iter == BondsinSceneMap.end()) {
     326    GLMoleculeObject_bond * bondObject =
     327        new GLMoleculeObject_bond(meshCylinder, this, _bond, _side);
     328    connect (
     329        bondObject, SIGNAL(BondRemoved(const atomId_t, const atomId_t)),
     330        this, SLOT(bondRemoved(const atomId_t, const atomId_t)));
     331    connect (bondObject, SIGNAL(changed()), this, SIGNAL(changed()));
     332    BondsinSceneMap.insert( make_pair(ids, bondObject) );
     333  //    BondIdsinSceneMap.insert( Leftids );
     334  } else {
     335    iter->second->resetPosition();
     336    iter->second->resetWidth();
     337  }
    280338  emit changeOccured();
    281339}

  • src/UIElements/Views/Qt4/Qt3D/GLWorldScene.hpp

    r8592c9 rce4126  
    6868signals:
    6969  void changed();
     70  void updated();
    7071  void changeOccured();
    7172  void pressed();
    … …  
    9091  void addShape();
    9192  void removeShape();
     93  void update();
    9294
    9395public:
    … …  
    100102  typedef std::pair< atomId_t, atomId_t> BondIds;
    101103  friend std::ostream &operator<<(std::ostream &ost, const BondIds &t);
     104
     105  BondIds getBondIds(
     106      const bond::ptr _bond,
     107      const enum GLMoleculeObject_bond::SideOfBond side) const;
    102108
    103109  typedef std::map< atomId_t, GLMoleculeObject_atom* > AtomNodeMap;

  • src/UIElements/Views/Qt4/Qt3D/GLWorldView.cpp

    r8592c9 rce4126  
    8282  connect(this, SIGNAL(ShapeAdded()), worldscene, SLOT(addShape()));
    8383  connect(this, SIGNAL(ShapeRemoved()), worldscene, SLOT(removeShape()));
     84  connect(this, SIGNAL(TimeChanged()), worldscene, SIGNAL(updated()));
    8485  connect(worldscene, SIGNAL(changeOccured()), this, SLOT(changeSignalled()));
    8586  connect(worldscene, SIGNAL(changed()), this, SIGNAL(changed()));
    … …  
    393394#endif
    394395        emit changed();
     396        emit TimeChanged();
    395397        break;
    396398      }

  • src/UIElements/Views/Qt4/Qt3D/GLWorldView.hpp

    r8592c9 rce4126  
    5757signals:
    5858  void changed();
     59  void TimeChanged();
    5960  void atomInserted(const atomicNumber_t _id);
    6061  void atomRemoved(const atomicNumber_t _id);
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