source: src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_atom.cpp@ 02ce36

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 02ce36 was 02ce36, checked in by Frederik Heber <heber@…>, 13 years ago

We now require CodePatterns 1.2.0.

  • this is due to the updated Observer structure and multi_array MemDebug bugfix.
  • Property mode set to 100644
File size: 4.5 KB
Line 
1/*
2 * Project: MoleCuilder
3 * Description: creates and alters molecular systems
4 * Copyright (C) 2010-2011 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 "Descriptors/AtomIdDescriptor.hpp"
33#include "Element/element.hpp"
34#include "LinearAlgebra/Vector.hpp"
35#include "World.hpp"
36
37static QGLSceneNode * createAtom(QObject *parent)
38{
39 QGLBuilder builder;
40 builder << QGLSphere(0.5);
41 QGLSceneNode *n = builder.finalizedSceneNode();
42 n->setParent(parent);
43 return n;
44}
45
46GLMoleculeObject_atom::GLMoleculeObject_atom(QObject *parent, const atom *atomref) :
47 GLMoleculeObject(createAtom(parent), parent), Observer("GLMoleculeObject_atom"), _atom(atomref)
48{
49 // sign on as observer (obtain non-const instance before)
50 atomref->signOn(this, AtomObservable::IndexChanged);
51 atomref->signOn(this, AtomObservable::PositionChanged);
52 atomref->signOn(this, AtomObservable::ElementChanged);
53 atomref->signOn(this, AtomObservable::BondsChanged);
54
55 // set the object's id
56 resetProperties();
57
58 std::cout << "Created sphere for atom " << _atom->getId() << "." << endl;
59
60 connect( this, SIGNAL(clicked()), this, SLOT(wasClicked()));
61}
62
63GLMoleculeObject_atom::~GLMoleculeObject_atom()
64{
65 _atom->signOff(this, AtomObservable::IndexChanged);
66 _atom->signOff(this, AtomObservable::PositionChanged);
67 _atom->signOff(this, AtomObservable::ElementChanged);
68 _atom->signOff(this, AtomObservable::BondsChanged);
69}
70
71void GLMoleculeObject_atom::update(Observable *publisher)
72{
73 LOG(0, "GLMoleculeObject_atom::update() - called fro atom "+toString(_atom->getId())+".");
74 resetProperties();
75}
76
77void GLMoleculeObject_atom::resetPosition()
78{
79 const Vector Position = _atom->getPosition();
80 LOG(1, "GLMoleculeObject_atom::resetIndex() - new position is "+toString(Position)+".");
81 setPosition(QVector3D(Position[0], Position[1], Position[2]));
82}
83
84void GLMoleculeObject_atom::resetElement()
85{
86 size_t elementno = 0;
87 if (_atom->getType() != NULL) {
88 elementno = _atom->getType()->getNumber();
89 } else { // if no element yet, set to hydrogen
90 elementno = 1;
91 }
92 LOG(1, "GLMoleculeObject_atom::resetIndex() - new element number is "+toString(elementno)+".");
93
94 // set materials
95 QGLMaterial *elementmaterial = getMaterial(elementno);
96 ASSERT(elementmaterial != NULL,
97 "GLMoleculeObject_atom::GLMoleculeObject_atom() - QGLMaterial ref from getter function is NULL.");
98 setMaterial(elementmaterial);
99 QGLMaterial *hovermaterial = getMaterial(0); // 0 is the hover material
100 ASSERT(hovermaterial != NULL,
101 "GLMoleculeObject_atom::GLMoleculeObject_atom() - QGLMaterial ref from getter function for hover is NULL.");
102 setHoverMaterial(hovermaterial);
103
104 // set scale
105 double radius = 0.;
106 if (_atom->getType() != NULL) {
107 radius = _atom->getType()->getVanDerWaalsRadius();
108 } else {
109 radius = 0.5;
110 }
111 setScale( radius );
112}
113
114void GLMoleculeObject_atom::resetIndex()
115{
116 const size_t atomno = _atom->getId();
117 LOG(1, "GLMoleculeObject_atom::resetIndex() - new index is "+toString(atomno)+".");
118 setObjectId(atomno);
119}
120
121void GLMoleculeObject_atom::resetProperties()
122{
123 // set position
124 resetPosition();
125
126 // set element
127 resetElement();
128
129 // set the object's id
130 resetIndex();
131}
132
133void GLMoleculeObject_atom::subjectKilled(Observable *publisher)
134{}
135
136void GLMoleculeObject_atom::recieveNotification(Observable *publisher, Notification_ptr notification)
137{
138 LOG(0, "GLMoleculeObject_atom::recieveNotification() - atom "
139 +toString(_atom->getId())+" got notification type "
140 +toString(notification->getChannelNo())+".");
141 switch (notification->getChannelNo()) {
142 case AtomObservable::ElementChanged:
143 resetElement();
144 break;
145 case AtomObservable::IndexChanged:
146 resetIndex();
147 break;
148 case AtomObservable::PositionChanged:
149 resetPosition();
150 break;
151 case AtomObservable::BondsChanged:
152 emit BondsChanged(_atom);
153 break;
154 default:
155 //setProperties();
156 break;
157 }
158}
159
160void GLMoleculeObject_atom::wasClicked()
161{
162 qDebug("GLMoleculeObject_atom: atom %d has been clicked", _atom->getId());
163 emit clicked(_atom->getId());
164}
Note: See TracBrowser for help on using the repository browser.