source: src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_molecule.cpp@ b1b413

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
Last change on this file since b1b413 was 856d05, checked in by Frederik Heber <heber@…>, 13 years ago

MEMFIX: Added WorldTime and ObserverLog ::purgeInstance() calls.

  • added several memory fixes:
  • added ObserverLog include to GLMoleculeObject_bond, _molecule, and GLWorldView.
  • TESTFIX: due to changes with new JobMarket, we need to give jobids in regression test mpqc-jobs.
  • Property mode set to 100644
File size: 3.3 KB
Line 
1/*
2 * Project: MoleCuilder
3 * Description: creates and alters molecular systems
4 * Copyright (C) 2010-2012 University of Bonn. All rights reserved.
5 * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
6 */
7
8/*
9 * GLMoleculeObject_molecule.cpp
10 *
11 * Created on: Mar 30, 2012
12 * Author: ankele
13 */
14
15
16
17
18
19// include config.h
20#ifdef HAVE_CONFIG_H
21#include <config.h>
22#endif
23
24#include "GLMoleculeObject_molecule.hpp"
25
26#include <Qt3D/qglscenenode.h>
27
28#include "CodePatterns/MemDebug.hpp"
29
30#include "CodePatterns/Assert.hpp"
31#include "CodePatterns/Log.hpp"
32#include "CodePatterns/Observer/Notification.hpp"
33#include "CodePatterns/Observer/ObserverLog.hpp"
34
35#include "Atom/atom.hpp"
36#include "molecule.hpp"
37#include "Descriptors/AtomIdDescriptor.hpp"
38#include "Element/element.hpp"
39#include "LinearAlgebra/Vector.hpp"
40#include "World.hpp"
41
42GLMoleculeObject_molecule::GLMoleculeObject_molecule(QGLSceneNode *mesh[], QObject *parent, const molecule *molref) :
43 GLMoleculeObject(mesh, parent),
44 Observer(std::string("GLMoleculeObject_molecule")+toString(molref->getId())),
45 _molecule(molref)
46{
47 // sign on as observer (obtain non-const instance before)
48 /*molref->signOn(this, AtomObservable::IndexChanged);
49 molref->signOn(this, AtomObservable::PositionChanged);
50 molref->signOn(this, AtomObservable::ElementChanged);
51 molref->signOn(this, AtomObservable::BondsAdded);*/
52 setMaterial(getMaterial(1));
53 World::getInstance().signOn(this, World::SelectionChanged);
54 updateBoundingBox();
55}
56
57GLMoleculeObject_molecule::~GLMoleculeObject_molecule()
58{
59 /*_atom->signOff(this, AtomObservable::IndexChanged);
60 _atom->signOff(this, AtomObservable::PositionChanged);
61 _atom->signOff(this, AtomObservable::ElementChanged);
62 _atom->signOff(this, AtomObservable::BondsAdded);*/
63 World::getInstance().signOff(this, World::SelectionChanged);
64}
65
66void GLMoleculeObject_molecule::updateBoundingBox()
67{
68 Shape shape = _molecule->getBoundingShape();
69 Vector v = shape.getCenter();
70 setPosition(QVector3D(v[0], v[1], v[2]));
71 setScale(shape.getRadius() + 0.3); // getBoundingShape() only sees atoms as points, so make the box a bit bigger
72}
73
74void GLMoleculeObject_molecule::update(Observable *publisher)
75{
76#ifdef LOG_OBSERVER
77 observerLog().addMessage() << "++ Update of Observer " << observerLog().getName(this) << " from atom "+toString(_atom->getId())+".";
78#endif
79}
80
81void GLMoleculeObject_molecule::subjectKilled(Observable *publisher)
82{}
83
84void GLMoleculeObject_molecule::recieveNotification(Observable *publisher, Notification_ptr notification)
85{
86 if (publisher == dynamic_cast<const Observable*>(_molecule)){
87 // notofication from atom
88#ifdef LOG_OBSERVER
89 observerLog().addMessage() << "++ Update of Observer "<< observerLog().getName(this)
90 << " received notification from molecule " << _molecule->getId() << " for channel "
91 << notification->getChannelNo() << ".";
92#endif
93 }else{
94 // notification from world
95#ifdef LOG_OBSERVER
96 observerLog().addMessage() << "++ Update of Observer "<< observerLog().getName(this)
97 << " received notification from world for channel "
98 << notification->getChannelNo() << ".";
99#endif
100 switch (notification->getChannelNo()) {
101 case World::SelectionChanged:
102 setSelected(World::getInstance().isSelected(_molecule));
103 break;
104 default:
105 break;
106 }
107 }
108}
109
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