source: src/UIElements/Views/Qt4/Qt3D/GLWorldScene.cpp@ 25e18e7

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 25e18e7 was 25e18e7, checked in by Frederik Heber <heber@…>, 12 years ago

FIX: Required qRegisterMetaType of bond::ptr.

  • Property mode set to 100644
File size: 14.1 KB
RevLine 
[907636]1/*
2 * Project: MoleCuilder
3 * Description: creates and alters molecular systems
[0aa122]4 * Copyright (C) 2010-2012 University of Bonn. All rights reserved.
[5aaa43]5 * Copyright (C) 2013 Frederik Heber. All rights reserved.
[94d5ac6]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/>.
[907636]22 */
23
24/*
25 * GLWorldScene.cpp
26 *
27 * This is based on the Qt3D example "teaservice", specifically parts of teaservice.cpp.
28 *
29 * Created on: Aug 17, 2011
30 * Author: heber
31 */
32
33// include config.h
34#ifdef HAVE_CONFIG_H
35#include <config.h>
36#endif
37
38#include "GLWorldScene.hpp"
[d1196d]39#include <Qt3D/qglview.h>
[bca99d]40#include <Qt3D/qglbuilder.h>
41#include <Qt3D/qglscenenode.h>
42#include <Qt3D/qglsphere.h>
43#include <Qt3D/qglcylinder.h>
[907636]44
45#include "GLMoleculeObject.hpp"
[7188b1]46#include "GLMoleculeObject_atom.hpp"
47#include "GLMoleculeObject_bond.hpp"
[c67518]48#include "GLMoleculeObject_molecule.hpp"
[f75491]49#include "GLMoleculeObject_shape.hpp"
[907636]50
51#include "CodePatterns/MemDebug.hpp"
52
[7188b1]53#include "CodePatterns/Log.hpp"
54
[0e9ffe]55#include "Actions/SelectionAction/Atoms/AtomByIdAction.hpp"
[89643d]56#include "Actions/SelectionAction/Atoms/NotAtomByIdAction.hpp"
[6966b7]57#include "Actions/SelectionAction/Molecules/MoleculeByIdAction.hpp"
58#include "Actions/SelectionAction/Molecules/NotMoleculeByIdAction.hpp"
[6f0841]59#include "Atom/atom.hpp"
[7188b1]60#include "Bond/bond.hpp"
[89643d]61#include "Descriptors/AtomIdDescriptor.hpp"
[37b2575]62#include "Helpers/helpers.hpp"
[85c36d]63#include "Shapes/ShapeRegistry.hpp"
[907636]64#include "molecule.hpp"
65#include "World.hpp"
66
[2ad1ec]67#include <iostream>
68
[ce7fdc]69using namespace MoleCuilder;
[907636]70
[2ad1ec]71std::ostream &operator<<(std::ostream &ost, const GLWorldScene::BondIds &t)
72{
73 ost << t.first << "," << t.second;
74 return ost;
75}
76
[907636]77GLWorldScene::GLWorldScene(QObject *parent)
[407638e]78 : QObject(parent),
79 hoverAtom(NULL)
[907636]80{
[72a4c1]81 int sphereDetails[] = {5, 3, 2, 0};
82 int cylinderDetails[] = {16, 8, 6, 3};
83 for (int i=0;i<GLMoleculeObject::DETAILTYPES_MAX;i++){
84 QGLBuilder emptyBuilder;
85 meshEmpty[i] = emptyBuilder.finalizedSceneNode();
86 QGLBuilder sphereBuilder;
87 sphereBuilder << QGLSphere(2.0, sphereDetails[i]);
88 meshSphere[i] = sphereBuilder.finalizedSceneNode();
89 meshSphere[i]->setOption(QGLSceneNode::CullBoundingBox, true);
90 QGLBuilder cylinderBuilder;
91 cylinderBuilder << QGLCylinder(.25,.25,1.0,cylinderDetails[i]);
92 meshCylinder[i] = cylinderBuilder.finalizedSceneNode();
93 meshCylinder[i]->setOption(QGLSceneNode::CullBoundingBox, true);
94 }
[0a6ff9]95
[6966b7]96 setSelectionMode(SelectAtom);
97
[907636]98 init();
99}
100
101GLWorldScene::~GLWorldScene()
[7188b1]102{
103 // remove all elements
104 GLMoleculeObject::cleanMaterialMap();
105}
[907636]106
107/** Initialise the WorldScene with molecules and atoms from World.
108 *
109 */
110void GLWorldScene::init()
111{
112 const std::vector<molecule*> &molecules = World::getInstance().getAllMolecules();
113
114 if (molecules.size() > 0) {
115 for (std::vector<molecule*>::const_iterator Runner = molecules.begin();
116 Runner != molecules.end();
117 Runner++) {
[c67518]118
[7188b1]119 for (molecule::const_iterator atomiter = (*Runner)->begin();
120 atomiter != (*Runner)->end();
121 ++atomiter) {
122 // create atom objects in scene
123 atomInserted(*atomiter);
124
[9c18e4]125 // create bond objects in scene
[2ad1ec]126 const BondList &bondlist = (*atomiter)->getListOfBonds();
127 for (BondList::const_iterator bonditer = bondlist.begin();
128 bonditer != bondlist.end();
129 ++bonditer) {
[88c8ec]130 const bond::ptr _bond = *bonditer;
[2ad1ec]131 const GLMoleculeObject_bond::SideOfBond side = (_bond->leftatom == *atomiter) ?
132 GLMoleculeObject_bond::left : GLMoleculeObject_bond::right;
133 bondInserted(_bond, side);
134 }
[7188b1]135 }
[907636]136 }
137 }
138}
139
[7188b1]140/** Adds an atom to the scene.
141 *
142 * @param _atom atom to add
143 */
144void GLWorldScene::atomInserted(const atom *_atom)
[907636]145{
[57a770]146 LOG(3, "INFO: GLWorldScene: Received signal atomInserted for atom "+toString(_atom->getId())+".");
[72a4c1]147 GLMoleculeObject_atom *atomObject = new GLMoleculeObject_atom(meshSphere, this, _atom);
[37b2575]148 AtomNodeMap::iterator iter = AtomsinSceneMap.find(_atom->getId());
149 ASSERT(iter == AtomsinSceneMap.end(),
[7188b1]150 "GLWorldScene::atomAdded() - same atom "+_atom->getName()+" added again.");
[37b2575]151 AtomsinSceneMap.insert( make_pair(_atom->getId(), atomObject) );
[25e18e7]152
153 qRegisterMetaType<atomId_t>("atomId_t");
154 qRegisterMetaType<bond::ptr>("bond::ptr");
155 qRegisterMetaType<GLMoleculeObject_bond::SideOfBond>("GLMoleculeObject_bond::SideOfBond");
[7188b1]156 connect (atomObject, SIGNAL(clicked(atomId_t)), this, SLOT(atomClicked(atomId_t)));
[5a2a06]157 connect (atomObject, SIGNAL(changed()), this, SIGNAL(changed()));
[407638e]158 connect (atomObject, SIGNAL(hoverChanged(GLMoleculeObject *)), this, SIGNAL(changed()));
159 connect (atomObject, SIGNAL(hoverChanged(GLMoleculeObject *)), this, SLOT(hoverChangedSignalled(GLMoleculeObject *)));
[5a2a06]160 connect (atomObject, SIGNAL(selectionChanged()), this, SIGNAL(changed()));
[88c8ec]161 connect (atomObject, SIGNAL(BondsInserted(const bond::ptr , const GLMoleculeObject_bond::SideOfBond)), this, SLOT(bondInserted(const bond::ptr , const GLMoleculeObject_bond::SideOfBond)));
[30cd0d]162 connect (atomObject, SIGNAL(indexChanged(GLMoleculeObject_atom*, int, int)), this, SLOT(changeAtomId(GLMoleculeObject_atom*, int, int)));
[2ad1ec]163 //bondsChanged(_atom);
[65487f]164 emit changeOccured();
[7188b1]165}
166
167/** Removes an atom from the scene.
168 *
169 * @param _atom atom to remove
170 */
171void GLWorldScene::atomRemoved(const atom *_atom)
172{
[57a770]173 LOG(3, "INFO: GLWorldScene: Received signal atomRemoved for atom "+toString(_atom->getId())+".");
[2ad1ec]174 // bonds are removed by signal coming from ~bond
[7188b1]175 // remove atoms
[37b2575]176 AtomNodeMap::iterator iter = AtomsinSceneMap.find(_atom->getId());
177 ASSERT(iter != AtomsinSceneMap.end(),
[7188b1]178 "GLWorldScene::atomRemoved() - atom "+_atom->getName()+" not on display.");
179 GLMoleculeObject_atom *atomObject = iter->second;
180 atomObject->disconnect();
[37b2575]181 AtomsinSceneMap.erase(iter);
[7188b1]182 delete atomObject;
[65487f]183 emit changeOccured();
[907636]184}
185
[3927ef]186/** ....
[c67518]187 *
188 */
[3927ef]189void GLWorldScene::worldSelectionChanged()
[c67518]190{
[3927ef]191 LOG(3, "INFO: GLWorldScene: Received signal selectionChanged.");
192
193 const std::vector<molecule*> &molecules = World::getInstance().getAllMolecules();
194
195 if (molecules.size() > 0) {
196 for (std::vector<molecule*>::const_iterator Runner = molecules.begin();
197 Runner != molecules.end();
198 Runner++) {
199
200 MoleculeNodeMap::iterator iter = MoleculesinSceneMap.find((*Runner)->getId());
201 bool isSelected = World::getInstance().isSelected(*Runner);
202
203 // molecule selected but not in scene?
204 if (isSelected && (iter == MoleculesinSceneMap.end())){
205 // -> create new mesh
[bca99d]206 GLMoleculeObject_molecule *molObject = new GLMoleculeObject_molecule(meshEmpty, this, *Runner);
[3927ef]207 MoleculesinSceneMap.insert( make_pair((*Runner)->getId(), molObject) );
208 connect (molObject, SIGNAL(changed()), this, SIGNAL(changed()));
209 connect (molObject, SIGNAL(selectionChanged()), this, SIGNAL(changed()));
210 connect (molObject, SIGNAL(selectionChanged()), this, SIGNAL(changed()));
211 emit changed();
212 emit changeOccured();
213 }
214
215 // molecule not selected but in scene?
216 if (!isSelected && (iter != MoleculesinSceneMap.end())){
217 // -> remove from scene
218 moleculeRemoved(*Runner);
219 }
220
221 }
222 }
[c67518]223}
224
225/** Removes a molecule from the scene.
226 *
227 * @param _molecule molecule to remove
228 */
229void GLWorldScene::moleculeRemoved(const molecule *_molecule)
230{
[3927ef]231 LOG(3, "INFO: GLWorldScene: Received signal moleculeRemoved for molecule "+toString(_molecule->getId())+".");
[c67518]232 MoleculeNodeMap::iterator iter = MoleculesinSceneMap.find(_molecule->getId());
[3927ef]233
234 // only remove if the molecule is in the scene
235 // (= is selected)
236 if (iter != MoleculesinSceneMap.end()){
237 GLMoleculeObject_molecule *molObject = iter->second;
238 molObject->disconnect();
239 MoleculesinSceneMap.erase(iter);
240 delete molObject;
241 emit changed();
242 emit changeOccured();
243 }
[c67518]244}
245
[37b2575]246/** Adds a bond to the scene.
[7188b1]247 *
248 * @param _bond bond to add
[2ad1ec]249 * @param side which side of the bond (left or right)
[7188b1]250 */
[88c8ec]251void GLWorldScene::bondInserted(const bond::ptr _bond, const enum GLMoleculeObject_bond::SideOfBond side)
[7188b1]252{
[57a770]253 LOG(3, "INFO: GLWorldScene::bondInserted() - Adding bond "+toString(*_bond)+".");
[2ad1ec]254 //LOG(4, "INFO: Currently present bonds " << BondsinSceneMap << ".");
255
256 BondIds ids;
257 switch (side) {
258 case GLMoleculeObject_bond::left:
259 ids = std::make_pair(_bond->leftatom->getId(), _bond->rightatom->getId());
260 break;
261 case GLMoleculeObject_bond::right:
262 ids = std::make_pair(_bond->rightatom->getId(), _bond->leftatom->getId());
263 break;
[7188b1]264 }
[2ad1ec]265#ifndef NDEBUG
266 BondNodeMap::iterator iter = BondsinSceneMap.find(ids);
267 ASSERT(iter == BondsinSceneMap.end(),
268 "GLWorldScene::bondAdded() - same left-sided bond "+toString(*_bond)+" added again.");
269#endif
[88c8ec]270 GLMoleculeObject_bond * bondObject =
[72a4c1]271 new GLMoleculeObject_bond(meshCylinder, this, _bond, side);
[2ad1ec]272 connect (
273 bondObject, SIGNAL(BondRemoved(const atomId_t, const atomId_t)),
274 this, SLOT(bondRemoved(const atomId_t, const atomId_t)));
[5a2a06]275 connect (bondObject, SIGNAL(changed()), this, SIGNAL(changed()));
[2ad1ec]276 BondsinSceneMap.insert( make_pair(ids, bondObject) );
277// BondIdsinSceneMap.insert( Leftids );
[65487f]278 emit changeOccured();
[7188b1]279}
[907636]280
[37b2575]281/** Removes a bond from the scene.
[7188b1]282 *
283 * @param _bond bond to remove
284 */
[37b2575]285void GLWorldScene::bondRemoved(const atomId_t leftnr, const atomId_t rightnr)
[907636]286{
[2ad1ec]287 LOG(3, "INFO: GLWorldScene::bondRemoved() - Removing bond between "+toString(leftnr)+" and "+toString(rightnr)+".");
[7188b1]288 {
289 // left bond
[37b2575]290 const BondIds Leftids( make_pair(leftnr, rightnr) );
291 BondNodeMap::iterator leftiter = BondsinSceneMap.find( Leftids );
292 ASSERT(leftiter != BondsinSceneMap.end(),
293 "GLWorldScene::bondRemoved() - bond "+toString(leftnr)+"-"
294 +toString(rightnr)+" not on display.");
[88c8ec]295 //GLMoleculeObject_bond::ptr bondObject = leftiter->second;
[37b2575]296 BondsinSceneMap.erase(leftiter);
[2ad1ec]297 //delete bondObject; // is done by signal from bond itself
298 //LOG(4, "INFO: Still present bonds " << BondsinSceneMap << ".");
[7188b1]299 }
[2ad1ec]300
[65487f]301 emit changeOccured();
[7188b1]302}
303
[f75491]304/** Adds a shape to the scene.
305 *
306 * @param shape shape to be added
307 */
[85c36d]308void GLWorldScene::addShape(Shape &shape)
[f75491]309{
310 GLMoleculeObject_shape *shapeObject = new GLMoleculeObject_shape(shape, this);
[284551]311 ShapeNodeMap::iterator iter = ShapesinSceneMap.find(shape.getName());
312 ASSERT(iter == ShapesinSceneMap.end(),
313 "GLWorldScene::addShape() - same shape "+shape.getName()+" added again.");
314 ShapesinSceneMap.insert( make_pair(shape.getName(), shapeObject) );
315}
316
[85c36d]317void GLWorldScene::removeShape(Shape &shape)
318{
319 ShapeNodeMap::iterator iter = ShapesinSceneMap.find(shape.getName());
[ba6b5c]320 ASSERT(iter != ShapesinSceneMap.end(),
[85c36d]321 "GLWorldScene::removeShape() - shape "+shape.getName()+" not in scene.");
[148dde0]322 ShapesinSceneMap.erase(iter);
[85c36d]323 delete(iter->second);
324}
325
326void GLWorldScene::updateSelectedShapes()
[284551]327{
328 foreach (QObject *obj, children()) {
329 GLMoleculeObject_shape *shapeobj = qobject_cast<GLMoleculeObject_shape *>(obj);
[85c36d]330 if (shapeobj){
331 shapeobj->enable(ShapeRegistry::getInstance().isSelected(shapeobj->getShape()));
332 }
[284551]333 }
[f75491]334}
335
[7188b1]336void GLWorldScene::initialize(QGLView *view, QGLPainter *painter) const
337{
338 // Initialize all of the mesh objects that we have as children.
339 foreach (QObject *obj, children()) {
340 GLMoleculeObject *meshobj = qobject_cast<GLMoleculeObject *>(obj);
341 if (meshobj)
342 meshobj->initialize(view, painter);
343 }
344}
345
[72a4c1]346void GLWorldScene::draw(QGLPainter *painter, const QVector4D &cameraPlane) const
[7188b1]347{
348 // Draw all of the mesh objects that we have as children.
349 foreach (QObject *obj, children()) {
350 GLMoleculeObject *meshobj = qobject_cast<GLMoleculeObject *>(obj);
351 if (meshobj)
[72a4c1]352 meshobj->draw(painter, cameraPlane);
[7188b1]353 }
[907636]354}
[06ebf5]355
[7188b1]356void GLWorldScene::atomClicked(atomId_t no)
[907636]357{
[57a770]358 LOG(3, "INFO: GLWorldScene - atom " << no << " has been clicked.");
[89643d]359 const atom *Walker = World::getInstance().getAtom(AtomById(no));
[6966b7]360 if (selectionMode == SelectAtom){
361 if (!World::getInstance().isSelected(Walker))
[f7c7cf]362 SelectionAtomById(std::vector<atomId_t>(1,no));
[6966b7]363 else
[f7c7cf]364 SelectionNotAtomById(std::vector<atomId_t>(1,no));
[6966b7]365 }else if (selectionMode == SelectMolecule){
366 const molecule *mol = Walker->getMolecule();
367 ASSERT(mol, "Atom without molecule has been clicked.");
368 if (!World::getInstance().isSelected(mol))
369 SelectionMoleculeById(mol->getId());
370 else
371 SelectionNotMoleculeById(mol->getId());
372 }
[7188b1]373 emit clicked(no);
[907636]374}
[029bb4]375
[6966b7]376void GLWorldScene::setSelectionMode(SelectionModeType mode)
377{
378 selectionMode = mode;
379 // TODO send update to toolbar
380}
381
382void GLWorldScene::setSelectionModeAtom()
383{
384 setSelectionMode(SelectAtom);
385}
386
387void GLWorldScene::setSelectionModeMolecule()
388{
389 setSelectionMode(SelectMolecule);
390}
391
[407638e]392void GLWorldScene::hoverChangedSignalled(GLMoleculeObject *ob)
393{
394 // Find the atom, ob corresponds to.
395 hoverAtom = NULL;
396 GLMoleculeObject_atom *atomObject = dynamic_cast<GLMoleculeObject_atom *>(ob);
397 if (atomObject){
398 for (AtomNodeMap::iterator iter = AtomsinSceneMap.begin();iter != AtomsinSceneMap.end(); ++ iter){
399 if (iter->second == atomObject)
400 hoverAtom = World::getInstance().getAtom(AtomById(iter->first));
401 }
402 }
403
404 // Propagate signal.
405 emit hoverChanged(hoverAtom);
406}
407
[30cd0d]408void GLWorldScene::changeAtomId(GLMoleculeObject_atom *ob, int oldId, int newId)
409{
410 LOG(3, "INFO: GLWorldScene - change atom id " << oldId << " to " << newId << ".");
411 // Remove from map.
412 AtomNodeMap::iterator iter = AtomsinSceneMap.find(oldId);
413 ASSERT(iter != AtomsinSceneMap.end(),
414 "GLWorldScene::objectIdChangedSignalled() - atom with id "+toString(oldId)+" not on display.");
415 GLMoleculeObject_atom *atomObject = iter->second;
416 AtomsinSceneMap.erase(iter);
417
418 // Reinsert with new id.
419 AtomsinSceneMap.insert( make_pair(newId, atomObject) );
420}
421
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