source: src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_atom.cpp@ e13b34

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 e13b34 was 3927ef, checked in by Frederik Heber <heber@…>, 13 years ago

GL: molecule selection boxes

  • only instantiated for selected molecules
  • no size/position changes tracked yet!
  • Property mode set to 100644
File size: 5.8 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_atom.cpp
10 *
11 * Created on: Aug 17, 2011
12 * Author: heber
13 */
14
15// include config.h
16#ifdef HAVE_CONFIG_H
17#include <config.h>
18#endif
19
20#include "GLMoleculeObject_atom.hpp"
21
22#include <Qt3D/qglbuilder.h>
23#include <Qt3D/qglscenenode.h>
24#include <Qt3D/qglsphere.h>
25
26#include "CodePatterns/MemDebug.hpp"
27
28#include "CodePatterns/Assert.hpp"
29#include "CodePatterns/Log.hpp"
30#include "CodePatterns/Observer/Notification.hpp"
31
32#include "Atom/atom.hpp"
33#include "Bond/bond.hpp"
34#include "Descriptors/AtomIdDescriptor.hpp"
35#include "Element/element.hpp"
36#include "LinearAlgebra/Vector.hpp"
37#include "GLMoleculeObject_bond.hpp"
38#include "World.hpp"
39
40static QGLSceneNode * createAtom(QObject *parent)
41{
42 QGLBuilder builder;
43 builder << QGLSphere(2.0);
44 QGLSceneNode *n = builder.finalizedSceneNode();
45 n->setParent(parent);
46 return n;
47}
48
49GLMoleculeObject_atom::GLMoleculeObject_atom(QObject *parent, const atom *atomref) :
50 GLMoleculeObject(createAtom(parent), parent),
51 Observer(std::string("GLMoleculeObject_atom")+toString(atomref->getId())),
52 _atom(atomref)
53{
54 // sign on as observer (obtain non-const instance before)
55 atomref->signOn(this, AtomObservable::IndexChanged);
56 atomref->signOn(this, AtomObservable::PositionChanged);
57 atomref->signOn(this, AtomObservable::ElementChanged);
58 atomref->signOn(this, AtomObservable::BondsAdded);
59 World::getInstance().signOn(this, World::SelectionChanged);
60
61 // set the object's id
62 resetProperties();
63
64 LOG(2, "INFO: Created sphere for atom " << _atom->getId() << ".");
65
66 connect( this, SIGNAL(clicked()), this, SLOT(wasClicked()));
67}
68
69GLMoleculeObject_atom::~GLMoleculeObject_atom()
70{
71 _atom->signOff(this, AtomObservable::IndexChanged);
72 _atom->signOff(this, AtomObservable::PositionChanged);
73 _atom->signOff(this, AtomObservable::ElementChanged);
74 _atom->signOff(this, AtomObservable::BondsAdded);
75 World::getInstance().signOff(this, World::SelectionChanged);
76}
77
78void GLMoleculeObject_atom::update(Observable *publisher)
79{
80#ifdef LOG_OBSERVER
81 observerLog().addMessage() << "++ Update of Observer " << observerLog().getName(this) << " from atom "+toString(_atom->getId())+".";
82#endif
83 resetProperties();
84}
85
86void GLMoleculeObject_atom::resetPosition()
87{
88 const Vector Position = _atom->getPosition();
89 LOG(4, "INFO: GLMoleculeObject_atom::resetIndex() - new position is "+toString(Position)+".");
90 setPosition(QVector3D(Position[0], Position[1], Position[2]));
91}
92
93void GLMoleculeObject_atom::resetElement()
94{
95 size_t elementno = 0;
96 if (_atom->getType() != NULL) {
97 elementno = _atom->getType()->getAtomicNumber();
98 } else { // if no element yet, set to hydrogen
99 elementno = 1;
100 }
101 LOG(4, "INFO: GLMoleculeObject_atom::resetIndex() - new element number is "+toString(elementno)+".");
102
103 // set materials
104 QGLMaterial *elementmaterial = getMaterial(elementno);
105 ASSERT(elementmaterial != NULL,
106 "GLMoleculeObject_atom::GLMoleculeObject_atom() - QGLMaterial ref from getter function is NULL.");
107 setMaterial(elementmaterial);
108
109 // set scale
110 double radius = 0.;
111 if (_atom->getType() != NULL) {
112 radius = _atom->getType()->getVanDerWaalsRadius();
113 } else {
114 radius = 0.5;
115 }
116 setScale( radius / 4. );
117}
118
119void GLMoleculeObject_atom::resetIndex()
120{
121 const size_t atomno = _atom->getId();
122 LOG(4, "INFO: GLMoleculeObject_atom::resetIndex() - new index is "+toString(atomno)+".");
123 setObjectId(atomno);
124}
125
126void GLMoleculeObject_atom::resetProperties()
127{
128 // set position
129 resetPosition();
130
131 // set element
132 resetElement();
133
134 // set the object's id
135 resetIndex();
136
137 // selected?
138 setSelected(World::getInstance().isSelected(_atom));
139}
140
141void GLMoleculeObject_atom::subjectKilled(Observable *publisher)
142{}
143
144void GLMoleculeObject_atom::recieveNotification(Observable *publisher, Notification_ptr notification)
145{
146 if (publisher == dynamic_cast<const Observable*>(_atom)){
147 // notofication from atom
148#ifdef LOG_OBSERVER
149 observerLog().addMessage() << "++ Update of Observer "<< observerLog().getName(this)
150 << " received notification from atom " << _atom->getId() << " for channel "
151 << notification->getChannelNo() << ".";
152#endif
153 switch (notification->getChannelNo()) {
154 case AtomObservable::ElementChanged:
155 resetElement();
156 emit changed();
157 break;
158 case AtomObservable::IndexChanged:
159 resetIndex();
160 break;
161 case AtomObservable::PositionChanged:
162 resetPosition();
163 emit changed();
164 break;
165 case AtomObservable::BondsAdded:
166 {
167 ASSERT(!_atom->getListOfBonds().empty(),
168 "GLMoleculeObject_atom::recieveNotification() - received BondsAdded but ListOfBonds is empty.");
169 const bond * _bond = *(_atom->getListOfBonds().rbegin());
170 const GLMoleculeObject_bond::SideOfBond side = (_bond->leftatom == _atom) ?
171 GLMoleculeObject_bond::left : GLMoleculeObject_bond::right;
172 emit BondsInserted(_bond, side);
173 break;
174 }
175 default:
176 //setProperties();
177 break;
178 }
179 }else{
180 // notification from world
181#ifdef LOG_OBSERVER
182 observerLog().addMessage() << "++ Update of Observer "<< observerLog().getName(this)
183 << " received notification from world for channel "
184 << notification->getChannelNo() << ".";
185#endif
186 switch (notification->getChannelNo()) {
187 case World::SelectionChanged:
188 setSelected(World::getInstance().isSelected(_atom));
189 break;
190 default:
191 break;
192 }
193 }
194}
195
196void GLMoleculeObject_atom::wasClicked()
197{
198 LOG(4, "INFO: GLMoleculeObject_atom: atom " << _atom->getId() << " has been clicked");
199 emit clicked(_atom->getId());
200}
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