Ignore:
Timestamp:
Apr 20, 2016, 10:58:43 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:
d48a16
Parents:
b4bd0e
git-author:
Frederik Heber <heber@…> (03/24/16 13:26:51)
git-committer:
Frederik Heber <heber@…> (04/20/16 22:58:43)
Message:

Modified all GLMoleculeObjects and GLWorldScene to the new QtObservedBond.

  • GLWorldScene transmits bondInserted/bondRemoved similarly to those for the atoms to the molecule if aLready present and otherwise into the MissedStateMap.
File:
1 edited

Legend:

Unmodified
Added
Removed

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

    rb4bd0e r96f14a  
    9191  ObservedMolecule(_ObservedMolecule)
    9292{
    93   init(ObservedMolecule->getMolIndex());
     93  init();
    9494}
    9595
    … …  
    105105  ObservedMolecule(_ObservedMolecule)
    106106{
    107   init(ObservedMolecule->getMolIndex());
    108 }
    109 
    110 void GLMoleculeObject_molecule::init(const moleculeId_t _molid)
    111 {
    112   setObjectId(_molid);
     107  init();
     108}
     109
     110void GLMoleculeObject_molecule::init()
     111{
     112  setObjectId(ObservedMolecule->getMolIndex());
    113113  setMaterial(getMaterial(1));
    114114
    115   m_selected = const_cast<const World &>(World::getInstance()).isMoleculeSelected(_molid);
     115  m_selected = ObservedMolecule->getMolSelected();
    116116
    117117  // initially, atoms and bonds should be visible
    … …  
    136136GLMoleculeObject_molecule::~GLMoleculeObject_molecule()
    137137{}
    138 
    139 void GLMoleculeObject_molecule::addAtomBonds(
    140     const bond::ptr &_bond,
    141     const GLMoleculeObject_bond::SideOfBond _side
    142     )
    143 {
    144   bool bond_present = false;
    145   const BondIds ids = getBondIds(_bond, _side);
    146   // check whether bond is not present already
    147   bond_present = BondsinSceneMap.count(ids);
    148   if (!bond_present)
    149     bondInserted(ids.first, ids.second, _side);
    150   else {
    151     BondsinSceneMap[ids]->resetPosition();
    152     BondsinSceneMap[ids]->resetWidth();
    153   }
    154 }
    155138
    156139QGeometryData GLMoleculeObject_molecule::updateTesselationHull() const
    … …  
    382365    connect (atomObject, SIGNAL(hoverChanged(GLMoleculeObject *)), this, SIGNAL(changed()));
    383366    connect (atomObject, SIGNAL(hoverChanged(GLMoleculeObject *)), this, SLOT(hoverChangedSignalled(GLMoleculeObject *)));
    384   //  connect (atomObject, SIGNAL(bondsChanged()), this, SLOT(bondInserted(const atomId_t, const atomId_t, const GLMoleculeObject_bond::SideOfBond)));
    385     connect (atomObject, SIGNAL(BondsAdded(const atomId_t, const atomId_t, const GLMoleculeObject_bond::SideOfBond)), this, SLOT(bondInserted(const atomId_t, const atomId_t, const GLMoleculeObject_bond::SideOfBond)));
    386     connect (atomObject, SIGNAL(BondsRemoved(const atomId_t, const atomId_t)), this, SLOT(bondRemoved(const atomId_t, const atomId_t)));
    387     connect (atomObject, SIGNAL(indexChanged(GLMoleculeObject_atom*, const atomId_t, const atomId_t)), this, SLOT(changeAtomId(GLMoleculeObject_atom*, const atomId_t, const atomId_t)));
    388367
    389368    if (m_objectId  == -1)
    390369      setObjectId(_atom->getAtomIndex());
    391 
    392     // first reset bonds when signals connections have been made
    393     atomObject->resetBonds();
    394370
    395371    emit changed();
    … …  
    448424}
    449425
    450 
    451 /** Helper function to get bond ids in the correct order for BondNodeMap.
    452  *
    453  * \return pair of ids in correct order.
    454  */
    455 GLMoleculeObject_molecule::BondIds GLMoleculeObject_molecule::getBondIds(
    456     const bond::ptr _bond,
    457     const enum GLMoleculeObject_bond::SideOfBond _side)
    458 {
    459   BondIds ids;
    460   switch (_side) {
    461     case GLMoleculeObject_bond::left:
    462       ids = std::make_pair(_bond->leftatom->getId(), _bond->rightatom->getId());
    463       break;
    464     case GLMoleculeObject_bond::right:
    465       ids = std::make_pair(_bond->rightatom->getId(), _bond->leftatom->getId());
    466       break;
    467   }
    468   return ids;
    469 }
    470 
    471426/** Adds a bond to the scene.
    472427 *
    473428 * @param _bond bond to add
    474  * @param side which side of the bond (left or right)
    475429 */
    476430void GLMoleculeObject_molecule::bondInserted(
    477     const atomId_t _left, const atomId_t _right,
    478     const enum GLMoleculeObject_bond::SideOfBond _side)
    479 {
    480   LOG(3, "INFO: GLWorldScene::bondInserted() - Adding bond "+toString(_left)
    481       +toString(_right)+".");
     431    QtObservedBond::ptr _bond)
     432{
     433  static const std::vector< GLMoleculeObject_bond::SideOfBond > bondsides =
     434      boost::assign::list_of<GLMoleculeObject_bond::SideOfBond>
     435          (GLMoleculeObject_bond::left)
     436          (GLMoleculeObject_bond::right);
     437  LOG(3, "INFO: GLWorldScene::bondInserted() - Adding bonds " << _bond->getBondIndex());
    482438  //LOG(4, "INFO: Currently present bonds " << BondsinSceneMap << ".");
    483439
    484   const BondIds ids( std::make_pair(_left, _right) );
    485   BondNodeMap::iterator iter = BondsinSceneMap.find(ids);
    486   if (iter == BondsinSceneMap.end()) {
    487     GLMoleculeObject_bond * bondObject =
    488         new GLMoleculeObject_bond(GLMoleculeObject::meshCylinder, this, ids, _side);
    489     connect (
    490         bondObject, SIGNAL(BondRemoved(const atomId_t, const atomId_t)),
    491         this, SLOT(bondRemoved(const atomId_t, const atomId_t)));
    492     connect (bondObject, SIGNAL(changed()), this, SIGNAL(changed()));
    493     BondsinSceneMap.insert( make_pair(ids, bondObject) );
    494   //    BondIdsinSceneMap.insert( Leftids );
     440  const ObservedValue_Index_t bondid = _bond->getIndex();
     441  const std::pair<BondNodeMap::iterator, BondNodeMap::iterator> iters =
     442      BondsinSceneMap.equal_range(bondid);
     443  if (iters.first == iters.second) {
     444    for (size_t i=0;i<2;++i) {
     445      GLMoleculeObject_bond * bondObject =
     446          new GLMoleculeObject_bond(GLMoleculeObject::meshCylinder, this, _bond, bondsides[i]);
     447      connect (bondObject, SIGNAL(changed()), this, SIGNAL(changed()));
     448      BondsinSceneMap.insert( std::make_pair(bondid, bondObject) );
     449    }
    495450  } else {
    496     iter->second->resetPosition();
    497     iter->second->resetWidth();
     451    for (BondNodeMap::iterator iter = iters.first; iter != iters.second; ++iter) {
     452      iter->second->resetPosition();
     453      iter->second->resetWidth();
     454    }
    498455  }
    499456  emit changed();
    … …  
    505462 * @param _bond bond to remove
    506463 */
    507 void GLMoleculeObject_molecule::bondRemoved(const atomId_t leftnr, const atomId_t rightnr)
    508 {
    509   LOG(3, "INFO: GLWorldScene::bondRemoved() - Removing bond between "+toString(leftnr)+" and "+toString(rightnr)+".");
     464void GLMoleculeObject_molecule::bondRemoved(ObservedValue_Index_t _id)
     465{
     466  LOG(3, "INFO: GLWorldScene::bondRemoved() - Removing bond to id " << _id);
    510467  {
    511468    // left bond
    512     const BondIds Leftids( make_pair(leftnr, rightnr) );
    513     BondNodeMap::iterator leftiter = BondsinSceneMap.find( Leftids );
    514     ASSERT(leftiter != BondsinSceneMap.end(),
    515         "GLWorldScene::bondRemoved() - bond "+toString(leftnr)+"-"
    516         +toString(rightnr)+" not on display.");
    517     GLMoleculeObject_bond *bondObject = leftiter->second;
    518     bondObject->disconnect();
    519     BondsinSceneMap.erase(leftiter);
    520     delete bondObject; // is done by signal from bond itself
    521     //LOG(4, "INFO: Still present bonds " << BondsinSceneMap << ".");
     469    const std::pair<BondNodeMap::iterator, BondNodeMap::iterator> iters =
     470        BondsinSceneMap.equal_range(_id);
     471    for (BondNodeMap::iterator iter = iters.first; iter != iters.second; ++iter) {
     472      GLMoleculeObject_bond *bondObject = iter->second;
     473      bondObject->disconnect();
     474      delete bondObject; // is done by signal from bond itself
     475      //LOG(4, "INFO: Still present bonds " << BondsinSceneMap << ".");
     476    }
     477    BondsinSceneMap.erase(_id);
    522478  }
    523479
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