source: src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_molecule.cpp@ 1e1098

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 1e1098 was 5aaa43, checked in by Frederik Heber <heber@…>, 12 years ago

FIX: Fixed new copyright line since start of 2013 in CodeChecks test.

  • we must look for either Uni Bonn or myself.
  • added second copyright line since from 1st of Jan 2013 I am not employed by University of Bonn anymore, hence changes to the code are my own copyright.
  • Property mode set to 100644
File size: 4.1 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 * Copyright (C) 2013 Frederik Heber. All rights reserved.
6 *
7 *
8 * This file is part of MoleCuilder.
9 *
10 * MoleCuilder is free software: you can redistribute it and/or modify
11 * it under the terms of the GNU General Public License as published by
12 * the Free Software Foundation, either version 2 of the License, or
13 * (at your option) any later version.
14 *
15 * MoleCuilder is distributed in the hope that it will be useful,
16 * but WITHOUT ANY WARRANTY; without even the implied warranty of
17 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
18 * GNU General Public License for more details.
19 *
20 * You should have received a copy of the GNU General Public License
21 * along with MoleCuilder. If not, see <http://www.gnu.org/licenses/>.
22 */
23
24/*
25 * GLMoleculeObject_molecule.cpp
26 *
27 * Created on: Mar 30, 2012
28 * Author: ankele
29 */
30
31
32
33
34
35// include config.h
36#ifdef HAVE_CONFIG_H
37#include <config.h>
38#endif
39
40#include "GLMoleculeObject_molecule.hpp"
41
42#include <Qt3D/qglscenenode.h>
43
44#include "CodePatterns/MemDebug.hpp"
45
46#include "CodePatterns/Assert.hpp"
47#include "CodePatterns/Log.hpp"
48#include "CodePatterns/Observer/Notification.hpp"
49#include "CodePatterns/Observer/ObserverLog.hpp"
50
51#include "Atom/atom.hpp"
52#include "molecule.hpp"
53#include "Descriptors/AtomIdDescriptor.hpp"
54#include "Element/element.hpp"
55#include "LinearAlgebra/Vector.hpp"
56#include "World.hpp"
57
58GLMoleculeObject_molecule::GLMoleculeObject_molecule(QGLSceneNode *mesh[], QObject *parent, const molecule *molref) :
59 GLMoleculeObject(mesh, parent),
60 Observer(std::string("GLMoleculeObject_molecule")+toString(molref->getId())),
61 _molecule(molref)
62{
63 // sign on as observer (obtain non-const instance before)
64 /*molref->signOn(this, AtomObservable::IndexChanged);
65 molref->signOn(this, AtomObservable::PositionChanged);
66 molref->signOn(this, AtomObservable::ElementChanged);
67 molref->signOn(this, AtomObservable::BondsAdded);*/
68 setMaterial(getMaterial(1));
69 World::getInstance().signOn(this, World::SelectionChanged);
70 updateBoundingBox();
71}
72
73GLMoleculeObject_molecule::~GLMoleculeObject_molecule()
74{
75 /*_atom->signOff(this, AtomObservable::IndexChanged);
76 _atom->signOff(this, AtomObservable::PositionChanged);
77 _atom->signOff(this, AtomObservable::ElementChanged);
78 _atom->signOff(this, AtomObservable::BondsAdded);*/
79 World::getInstance().signOff(this, World::SelectionChanged);
80}
81
82void GLMoleculeObject_molecule::updateBoundingBox()
83{
84 Shape shape = _molecule->getBoundingShape();
85 Vector v = shape.getCenter();
86 setPosition(QVector3D(v[0], v[1], v[2]));
87 setScale(shape.getRadius() + 0.3); // getBoundingShape() only sees atoms as points, so make the box a bit bigger
88}
89
90void GLMoleculeObject_molecule::update(Observable *publisher)
91{
92 const molecule *_mol = static_cast<molecule *>(publisher);
93#ifdef LOG_OBSERVER
94 observerLog().addMessage() << "++ Update of Observer " << observerLog().getName(static_cast<Observer *>(this)) << " from molecule "+toString(_molecule->getId())+".";
95#endif
96}
97
98void GLMoleculeObject_molecule::subjectKilled(Observable *publisher)
99{}
100
101void GLMoleculeObject_molecule::recieveNotification(Observable *publisher, Notification_ptr notification)
102{
103 if (publisher == dynamic_cast<const Observable*>(_molecule)){
104 // notofication from atom
105#ifdef LOG_OBSERVER
106 observerLog().addMessage() << "++ Update of Observer "<< observerLog().getName(static_cast<Observer *>(this))
107 << " received notification from molecule " << _molecule->getId() << " for channel "
108 << notification->getChannelNo() << ".";
109#endif
110 }else{
111 // notification from world
112#ifdef LOG_OBSERVER
113 observerLog().addMessage() << "++ Update of Observer "<< observerLog().getName(static_cast<Observer *>(this))
114 << " received notification from world for channel "
115 << notification->getChannelNo() << ".";
116#endif
117 switch (notification->getChannelNo()) {
118 case World::SelectionChanged:
119 setSelected(World::getInstance().isSelected(_molecule));
120 break;
121 default:
122 break;
123 }
124 }
125}
126
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