source: src/UIElements/Views/Qt4/Qt3D/GLWorldScene.cpp@ 63fb7a

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 63fb7a was 63fb7a, checked in by Frederik Heber <heber@…>, 10 years ago

Replaced getMolecule() by const access version where possible.

  • so far this is done done via const_casting the World.
  • Property mode set to 100644
File size: 16.4 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 * 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"
39#include <Qt3D/qglview.h>
40#include <Qt3D/qglbuilder.h>
41#include <Qt3D/qglscenenode.h>
42#include <Qt3D/qglsphere.h>
43#include <Qt3D/qglcylinder.h>
44
45#include "GLMoleculeObject.hpp"
46#include "GLMoleculeObject_atom.hpp"
47#include "GLMoleculeObject_bond.hpp"
48#include "GLMoleculeObject_molecule.hpp"
49#include "GLMoleculeObject_shape.hpp"
50
51#include "CodePatterns/MemDebug.hpp"
52
53#include "CodePatterns/Log.hpp"
54
55#include "Actions/SelectionAction/Atoms/AtomByIdAction.hpp"
56#include "Actions/SelectionAction/Atoms/NotAtomByIdAction.hpp"
57#include "Actions/SelectionAction/Molecules/MoleculeByIdAction.hpp"
58#include "Actions/SelectionAction/Molecules/NotMoleculeByIdAction.hpp"
59#include "Atom/atom.hpp"
60#include "Bond/bond.hpp"
61#include "Descriptors/AtomIdDescriptor.hpp"
62#include "Descriptors/MoleculeIdDescriptor.hpp"
63#include "Helpers/helpers.hpp"
64#include "Shapes/ShapeRegistry.hpp"
65#include "molecule.hpp"
66#include "World.hpp"
67
68#include <iostream>
69
70using namespace MoleCuilder;
71
72GLWorldScene::GLWorldScene(QObject *parent)
73 : QObject(parent)
74{
75 int sphereDetails[] = {5, 3, 2, 0};
76 int cylinderDetails[] = {16, 8, 6, 3};
77 for (int i=0;i<GLMoleculeObject::DETAILTYPES_MAX;i++){
78 QGLBuilder emptyBuilder;
79 GLMoleculeObject::meshEmpty[i] = emptyBuilder.finalizedSceneNode();
80 QGLBuilder sphereBuilder;
81 sphereBuilder << QGLSphere(2.0, sphereDetails[i]);
82 GLMoleculeObject::meshSphere[i] = sphereBuilder.finalizedSceneNode();
83 GLMoleculeObject::meshSphere[i]->setOption(QGLSceneNode::CullBoundingBox, true);
84 QGLBuilder cylinderBuilder;
85 cylinderBuilder << QGLCylinder(.25,.25,1.0,cylinderDetails[i]);
86 GLMoleculeObject::meshCylinder[i] = cylinderBuilder.finalizedSceneNode();
87 GLMoleculeObject::meshCylinder[i]->setOption(QGLSceneNode::CullBoundingBox, true);
88 }
89
90 connect(this, SIGNAL(updated()), this, SLOT(update()));
91
92
93 setSelectionMode(SelectAtom);
94
95 init();
96}
97
98GLWorldScene::~GLWorldScene()
99{
100 // remove all elements
101 GLMoleculeObject::cleanMaterialMap();
102}
103
104/** Initialise the WorldScene with molecules and atoms from World.
105 *
106 */
107void GLWorldScene::init()
108{
109 const std::vector<molecule *> &molecules = World::getInstance().getAllMolecules();
110
111 for (std::vector<molecule*>::const_iterator moliter = molecules.begin();
112 moliter != molecules.end();
113 moliter++) {
114 // create molecule objects in scene
115 moleculeInserted((*moliter)->getId());
116 }
117}
118
119/** Update the WorldScene with molecules and atoms from World.
120 *
121 * This function should be called after e.g. WorldTime::TimeChanged was
122 * received or after another molecule has been loaded.
123 *
124 */
125void GLWorldScene::update()
126{
127 const std::vector<molecule *> &molecules = World::getInstance().getAllMolecules();
128
129 for (std::vector<molecule*>::const_iterator moliter = molecules.begin();
130 moliter != molecules.end();
131 moliter++) {
132 // check whether molecule already exists
133 const moleculeId_t molid = (*moliter)->getId();
134 const bool mol_present = MoleculesinSceneMap.count(molid);
135 if (!mol_present)
136 moleculeInserted((*moliter)->getId());
137 }
138}
139
140void GLWorldScene::atomClicked(atomId_t no)
141{
142 LOG(3, "INFO: GLMoleculeObject_molecule - atom " << no << " has been clicked.");
143 const atom *Walker = World::getInstance().getAtom(AtomById(no));
144 if (selectionMode == SelectAtom){
145 if (!World::getInstance().isSelected(Walker))
146 SelectionAtomById(std::vector<atomId_t>(1,no));
147 else
148 SelectionNotAtomById(std::vector<atomId_t>(1,no));
149 }else if (selectionMode == SelectMolecule){
150 const molecule *mol = Walker->getMolecule();
151 ASSERT(mol, "Atom without molecule has been clicked.");
152 molids_t ids(1, mol->getId());
153 if (!World::getInstance().isSelected(mol))
154 SelectionMoleculeById(ids);
155 else
156 SelectionNotMoleculeById(ids);
157 }
158 emit clicked(no);
159}
160
161void GLWorldScene::moleculeClicked(moleculeId_t no)
162{
163 LOG(3, "INFO: GLMoleculeObject_molecule - mol " << no << " has been clicked.");
164 const molecule * const mol= const_cast<const World &>(World::getInstance()).
165 getMolecule(MoleculeById(no));
166 ASSERT(mol, "Atom without molecule has been clicked.");
167 molids_t ids(1, mol->getId());
168 if (!World::getInstance().isSelected(mol))
169 SelectionMoleculeById(ids);
170 else
171 SelectionNotMoleculeById(ids);
172 emit clicked(no);
173}
174
175
176/** Adds an atom to the scene.
177 *
178 * @param _atom atom to add
179 */
180void GLWorldScene::atomInserted(const atomId_t _id)
181{
182 LOG(3, "INFO: GLWorldScene: Received signal atomInserted for atom "+toString(_id)+".");
183 // find associated molecule
184 const atom *_atom = World::getInstance().getAtom(AtomById(_id));
185 if (_atom != NULL) {
186 const moleculeId_t molid = _atom->getMolecule()->getId();
187 MoleculeNodeMap::const_iterator moliter = MoleculesinSceneMap.find(molid );
188 ASSERT(moliter != MoleculesinSceneMap.end(),
189 "GLWorldScene::atomAdded() - molecule with id of "+toString(molid)
190 +" atom with id "+toString(_id)+" is unknown.");
191 GLMoleculeObject_molecule *molObject = moliter->second;
192
193 // add atom to internal list
194#ifndef NDEBUG
195 AtomMoleculeMap::const_iterator atomiter = AtomsinSceneMap.find(_id);
196 ASSERT(atomiter == AtomsinSceneMap.end(),
197 "GLWorldScene::atomRemoved() - atom "+toString(_id)+" already known.");
198#endif
199 AtomsinSceneMap.insert( std::make_pair( _id, molObject ));
200
201 // inform its GlMoleculeObject_molecule.
202 molObject->atomInserted(_id);
203
204 // emit change
205 emit changeOccured();
206 } else {
207 ELOG(1, "GLWorldScene::atomInserted() - added NULL molobject to AtomsinSceneMap for id " << _id);
208 GLMoleculeObject_molecule *molObject = NULL;
209 AtomsinSceneMap.insert( std::make_pair( _id, molObject ));
210 }
211}
212
213/** Removes an atom from the scene.
214 *
215 * We just the id as the atom might have already been destroyed.
216 *
217 * @param _id id of atom to remove
218 */
219void GLWorldScene::atomRemoved(const atomId_t _id)
220{
221 LOG(3, "INFO: GLWorldScene: Received signal atomRemoved for atom "+toString(_id)+".");
222 // find associated molecule
223 AtomMoleculeMap::iterator iter = AtomsinSceneMap.find(_id);
224 ASSERT(iter != AtomsinSceneMap.end(),
225 "GLWorldScene::atomRemoved() - atom "+toString(_id)+" not on display.");
226 GLMoleculeObject_molecule *molObject = iter->second;
227
228 // remove from internal list
229 AtomsinSceneMap.erase(iter);
230
231 // inform its GlMoleculeObject_molecule.
232 molObject->atomRemoved(_id);
233
234 // emit change
235 emit changeOccured();
236}
237
238/** ....
239 *
240 */
241void GLWorldScene::worldSelectionChanged()
242{
243 LOG(3, "INFO: GLWorldScene: Received signal selectionChanged.");
244
245 const std::vector<molecule*> &molecules = World::getInstance().getAllMolecules();
246
247 if (molecules.size() > 0) {
248 for (std::vector<molecule*>::const_iterator Runner = molecules.begin();
249 Runner != molecules.end();
250 Runner++) {
251
252 // molecule selected but not in scene?
253 const bool isSelected = World::getInstance().isSelected(*Runner);
254 if (isSelected){
255 MoleculeNodeMap::iterator iter = MoleculesinSceneMap.find((*Runner)->getId());
256 ASSERT( iter != MoleculesinSceneMap.end(),
257 "GLWorldScene::worldSelectionChanged() - selected molecule is unknown.");
258 GLMoleculeObject_molecule *molObject = iter->second;
259 // inform molecule object
260 molObject->selected(isSelected);
261 }
262 }
263 }
264}
265
266/** Inserts a molecule into the scene.
267 *
268 * @param _mol molecule to insert
269 */
270void GLWorldScene::moleculeInserted(const moleculeId_t _id)
271{
272 LOG(3, "INFO: GLWorldScene: Received signal moleculeRemoved for molecule "+toString(_id)+".");
273 MoleculeNodeMap::const_iterator iter = MoleculesinSceneMap.find(_id);
274 ASSERT( iter == MoleculesinSceneMap.end(),
275 "GLWorldScene::moleculeInserted() - molecule's id "+toString(_id)+" already present.");
276
277 // add new object
278 GLMoleculeObject_molecule *molObject = new GLMoleculeObject_molecule(GLMoleculeObject::meshEmpty, this, _id);
279 ASSERT( molObject != NULL,
280 "GLWorldScene::moleculeInserted - could not create molecule object for "+toString(_id));
281 MoleculesinSceneMap.insert( make_pair(_id, molObject) );
282 connect (molObject, SIGNAL(changed()), this, SIGNAL(changed()));
283 connect (molObject, SIGNAL(changeOccured()), this, SIGNAL(changeOccured()));
284 connect (molObject, SIGNAL(atomClicked(atomId_t)), this, SLOT(atomClicked(atomId_t)));
285 connect (molObject, SIGNAL(moleculeClicked(moleculeId_t)), this, SLOT(moleculeClicked(moleculeId_t)));
286 connect (molObject, SIGNAL(changeAtomId(GLMoleculeObject_atom *, int, int)), this, SLOT(changeAtomId(GLMoleculeObject_atom *, int, int)));
287 connect (molObject, SIGNAL(selectionChanged()), this, SIGNAL(changed()));
288 connect (molObject, SIGNAL(selectionChanged()), this, SIGNAL(changed()));
289 connect (molObject, SIGNAL(hoverChanged(const atomId_t)), this, SIGNAL(hoverChanged(const atomId_t)));
290 connect (molObject, SIGNAL(hoverChanged(const moleculeId_t, int)), this, SIGNAL(hoverChanged(const moleculeId_t, int)));
291 emit changed();
292 emit changeOccured();
293}
294
295/** Removes a molecule from the scene.
296 *
297 * @param _id id of molecule to remove
298 */
299void GLWorldScene::moleculeRemoved(const moleculeId_t _id)
300{
301 LOG(3, "INFO: GLWorldScene: Received signal moleculeRemoved for molecule "+toString(_id)+".");
302 MoleculeNodeMap::iterator iter = MoleculesinSceneMap.find(_id);
303 ASSERT( iter != MoleculesinSceneMap.end(),
304 "GLWorldScene::moleculeInserted() - molecule's id "+toString(_id)+" is unknown.");
305
306 GLMoleculeObject_molecule *molObject = iter->second;
307 molObject->disconnect();
308 MoleculesinSceneMap.erase(iter);
309 delete molObject;
310 emit changed();
311 emit changeOccured();
312}
313
314void GLWorldScene::moleculesVisibilityChanged(const moleculeId_t _id, bool _visible)
315{
316 MoleculeNodeMap::iterator iter = MoleculesinSceneMap.find(_id);
317 ASSERT( iter != MoleculesinSceneMap.end(),
318 "GLWorldScene::moleculeInserted() - molecule's id "+toString(_id)+" is unknown.");
319
320 GLMoleculeObject_molecule *molObject = iter->second;
321 molObject->setVisible(_visible);
322
323 emit changed();
324 emit changeOccured();
325}
326
327/** Adds a bond to the scene.
328 *
329 * @param _bond bond to add
330 * @param side which side of the bond (left or right)
331 */
332void GLWorldScene::bondInserted(const bond::ptr _bond, const enum GLMoleculeObject_bond::SideOfBond _side)
333{
334 LOG(3, "INFO: GLWorldScene::bondInserted() - Adding bond "+toString(*_bond)+".");
335 //LOG(4, "INFO: Currently present bonds " << BondsinSceneMap << ".");
336 // bond partners must both belong to same atom
337 ASSERT( _bond->leftatom->getMolecule() == _bond->rightatom->getMolecule(),
338 "GLWorldScene::bondInserted() - bond partners do not belong to same molecule.");
339
340 // find associated molecule object
341 const moleculeId_t molid = _bond->leftatom->getMolecule()->getId();
342 MoleculeNodeMap::const_iterator moliter = MoleculesinSceneMap.find(molid );
343 ASSERT(moliter != MoleculesinSceneMap.end(),
344 "GLWorldScene::bondInserted() - molecule with id of "+toString(molid)
345 +" atom with id "+toString(_bond->leftatom->getId())+" is unknown.");
346 GLMoleculeObject_molecule *molObject = moliter->second;
347
348 // add to internal list
349 const GLMoleculeObject_molecule::BondIds ids =
350 GLMoleculeObject_molecule::getBondIds(_bond, _side);
351 BondMoleculeMap::const_iterator iter = BondsinSceneMap.find(ids);
352 ASSERT(iter == BondsinSceneMap.end(),
353 "GLWorldScene::bondInserted() - bond with ids "+toString(ids.first)
354 +","+toString(ids.second)+" already present.");
355 BondsinSceneMap.insert( std::make_pair( ids, molObject ));
356
357 // inform its GlMoleculeObject_molecule.
358 molObject->bondInserted(_bond, _side);
359
360 // emit change
361 emit changeOccured();
362}
363
364/** Removes a bond from the scene.
365 *
366 * @param _bond bond to remove
367 */
368void GLWorldScene::bondRemoved(const atomId_t leftnr, const atomId_t rightnr)
369{
370 LOG(3, "INFO: GLWorldScene::bondRemoved() - Removing bond between "+toString(leftnr)+" and "+toString(rightnr)+".");
371 {
372 // left bond
373 const GLMoleculeObject_molecule::BondIds Leftids( make_pair(leftnr, rightnr) );
374 BondMoleculeMap::iterator leftiter = BondsinSceneMap.find( Leftids );
375 ASSERT(leftiter != BondsinSceneMap.end(),
376 "GLWorldScene::bondRemoved() - bond "+toString(leftnr)+"-"
377 +toString(rightnr)+" not on display.");
378 GLMoleculeObject_molecule *molObject = leftiter->second;
379
380 // remove from internal list
381 BondsinSceneMap.erase(leftiter);
382
383 // inform its GlMoleculeObject_molecule.
384 molObject->bondRemoved( leftnr, rightnr );
385 }
386
387 // emit change
388 emit changeOccured();
389}
390
391/** Adds a shape to the scene.
392 *
393 * uses ShapeRegistry::lastChanged()
394 *
395 */
396void GLWorldScene::addShape()
397{
398 Shape &shape = *ShapeRegistry::getInstance().lastChanged();
399 GLMoleculeObject_shape *shapeObject = new GLMoleculeObject_shape(shape, this);
400 ShapeNodeMap::iterator iter = ShapesinSceneMap.find(shape.getName());
401 ASSERT(iter == ShapesinSceneMap.end(),
402 "GLWorldScene::addShape() - same shape "+shape.getName()+" added again.");
403 ShapesinSceneMap.insert( make_pair(shape.getName(), shapeObject) );
404}
405
406void GLWorldScene::removeShape()
407{
408 Shape &shape = *ShapeRegistry::getInstance().lastChanged();
409 ShapeNodeMap::iterator iter = ShapesinSceneMap.find(shape.getName());
410 ASSERT(iter != ShapesinSceneMap.end(),
411 "GLWorldScene::removeShape() - shape "+shape.getName()+" not in scene.");
412 ShapesinSceneMap.erase(iter);
413 delete(iter->second);
414}
415
416void GLWorldScene::updateSelectedShapes()
417{
418 foreach (QObject *obj, children()) {
419 GLMoleculeObject_shape *shapeobj = qobject_cast<GLMoleculeObject_shape *>(obj);
420 if (shapeobj){
421 shapeobj->enable(ShapeRegistry::getInstance().isSelected(shapeobj->getShape()));
422 }
423 }
424}
425
426void GLWorldScene::initialize(QGLView *view, QGLPainter *painter) const
427{
428 // Initialize all of the mesh objects that we have as children.
429 foreach (QObject *obj, children()) {
430 GLMoleculeObject *meshobj = qobject_cast<GLMoleculeObject *>(obj);
431 if (meshobj)
432 meshobj->initialize(view, painter);
433 }
434}
435
436void GLWorldScene::draw(QGLPainter *painter, const QVector4D &cameraPlane) const
437{
438 // Draw all of the mesh objects that we have as children.
439 foreach (QObject *obj, children()) {
440 GLMoleculeObject *meshobj = qobject_cast<GLMoleculeObject *>(obj);
441 if (meshobj)
442 meshobj->draw(painter, cameraPlane);
443 }
444}
445
446void GLWorldScene::setSelectionMode(SelectionModeType mode)
447{
448 selectionMode = mode;
449 // TODO send update to toolbar
450}
451
452void GLWorldScene::setSelectionModeAtom()
453{
454 setSelectionMode(SelectAtom);
455}
456
457void GLWorldScene::setSelectionModeMolecule()
458{
459 setSelectionMode(SelectMolecule);
460}
461
462void GLWorldScene::changeAtomId(GLMoleculeObject_atom *ob, int oldId, int newId)
463{
464 LOG(3, "INFO: GLWorldScene - change atom id " << oldId << " to " << newId << ".");
465 // Remove from map.
466 AtomMoleculeMap::iterator iter = AtomsinSceneMap.find(oldId);
467 ASSERT(iter != AtomsinSceneMap.end(),
468 "GLWorldScene::changeAtomId() - atom with old id "+toString(oldId)+" not on display.");
469 GLMoleculeObject_molecule *molObject = iter->second;
470
471 // erase by signalling removal
472 molObject->atomRemoved(oldId);
473
474 // remove from internal list
475 AtomsinSceneMap.erase(iter);
476
477 // Reinsert with new id.
478 {
479 AtomMoleculeMap::iterator iter = AtomsinSceneMap.find(newId);
480 ASSERT(iter == AtomsinSceneMap.end(),
481 "GLWorldScene::changeAtomId() - atom with new id "+toString(newId)+" already known.");
482 }
483 AtomsinSceneMap.insert( make_pair(newId, molObject) );
484
485 // inform molecule object
486 molObject->atomInserted(newId);
487}
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