source: src/UIElements/Views/Qt4/Qt3D/GLWorldScene.cpp@ f01769

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 f01769 was f01769, checked in by Frederik Heber <heber@…>, 9 years ago

Replaced World::getAtom() wherever possible by const version.

  • some AtomSet member functions now have const atom ptr instead of atom ptr.
  • molecule can return const and non-const AtomSet.
  • added FromIdToConstAtom to allow iterate through atoms in molecule (which are stored by id, not by ptr) in const fashion.
  • in molecule::isInMolecule() is now const, ::CopyMolecule..() is non-const (because copying involves father atom who is stored non-const).
  • Property mode set to 100644
File size: 16.7 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<const molecule *> &molecules =
110 const_cast<const World &>(World::getInstance()).getAllMolecules();
111
112 for (std::vector<const molecule*>::const_iterator moliter = molecules.begin();
113 moliter != molecules.end();
114 moliter++) {
115 // create molecule objects in scene
116 moleculeInserted((*moliter)->getId());
117 }
118}
119
120/** Update the WorldScene with molecules and atoms from World.
121 *
122 * This function should be called after e.g. WorldTime::TimeChanged was
123 * received or after another molecule has been loaded.
124 *
125 */
126void GLWorldScene::update()
127{
128 const std::vector<const molecule *> &molecules =
129 const_cast<const World &>(World::getInstance()).getAllMolecules();
130
131 for (std::vector<const molecule*>::const_iterator moliter = molecules.begin();
132 moliter != molecules.end();
133 moliter++) {
134 // check whether molecule already exists
135 const moleculeId_t molid = (*moliter)->getId();
136 const bool mol_present = MoleculesinSceneMap.count(molid);
137 if (!mol_present)
138 moleculeInserted((*moliter)->getId());
139 }
140}
141
142void GLWorldScene::atomClicked(atomId_t no)
143{
144 LOG(3, "INFO: GLMoleculeObject_molecule - atom " << no << " has been clicked.");
145 const atom * const Walker = const_cast<const World &>(World::getInstance()).
146 getAtom(AtomById(no));
147 if (selectionMode == SelectAtom){
148 if (!World::getInstance().isSelected(Walker))
149 SelectionAtomById(std::vector<atomId_t>(1,no));
150 else
151 SelectionNotAtomById(std::vector<atomId_t>(1,no));
152 }else if (selectionMode == SelectMolecule){
153 const molecule *mol = Walker->getMolecule();
154 ASSERT(mol, "Atom without molecule has been clicked.");
155 molids_t ids(1, mol->getId());
156 if (!World::getInstance().isSelected(mol))
157 SelectionMoleculeById(ids);
158 else
159 SelectionNotMoleculeById(ids);
160 }
161 emit clicked(no);
162}
163
164void GLWorldScene::moleculeClicked(moleculeId_t no)
165{
166 LOG(3, "INFO: GLMoleculeObject_molecule - mol " << no << " has been clicked.");
167 const molecule * const mol= const_cast<const World &>(World::getInstance()).
168 getMolecule(MoleculeById(no));
169 ASSERT(mol, "Atom without molecule has been clicked.");
170 molids_t ids(1, mol->getId());
171 if (!World::getInstance().isSelected(mol))
172 SelectionMoleculeById(ids);
173 else
174 SelectionNotMoleculeById(ids);
175 emit clicked(no);
176}
177
178
179/** Adds an atom to the scene.
180 *
181 * @param _atom atom to add
182 */
183void GLWorldScene::atomInserted(const atomId_t _id)
184{
185 LOG(3, "INFO: GLWorldScene: Received signal atomInserted for atom "+toString(_id)+".");
186 // find associated molecule
187 const atom * const _atom = const_cast<const World &>(World::getInstance()).
188 getAtom(AtomById(_id));
189 if (_atom != NULL) {
190 const moleculeId_t molid = _atom->getMolecule()->getId();
191 MoleculeNodeMap::const_iterator moliter = MoleculesinSceneMap.find(molid );
192 ASSERT(moliter != MoleculesinSceneMap.end(),
193 "GLWorldScene::atomAdded() - molecule with id of "+toString(molid)
194 +" atom with id "+toString(_id)+" is unknown.");
195 GLMoleculeObject_molecule *molObject = moliter->second;
196
197 // add atom to internal list
198#ifndef NDEBUG
199 AtomMoleculeMap::const_iterator atomiter = AtomsinSceneMap.find(_id);
200 ASSERT(atomiter == AtomsinSceneMap.end(),
201 "GLWorldScene::atomRemoved() - atom "+toString(_id)+" already known.");
202#endif
203 AtomsinSceneMap.insert( std::make_pair( _id, molObject ));
204
205 // inform its GlMoleculeObject_molecule.
206 molObject->atomInserted(_id);
207
208 // emit change
209 emit changeOccured();
210 } else {
211 ELOG(1, "GLWorldScene::atomInserted() - added NULL molobject to AtomsinSceneMap for id " << _id);
212 GLMoleculeObject_molecule *molObject = NULL;
213 AtomsinSceneMap.insert( std::make_pair( _id, molObject ));
214 }
215}
216
217/** Removes an atom from the scene.
218 *
219 * We just the id as the atom might have already been destroyed.
220 *
221 * @param _id id of atom to remove
222 */
223void GLWorldScene::atomRemoved(const atomId_t _id)
224{
225 LOG(3, "INFO: GLWorldScene: Received signal atomRemoved for atom "+toString(_id)+".");
226 // find associated molecule
227 AtomMoleculeMap::iterator iter = AtomsinSceneMap.find(_id);
228 ASSERT(iter != AtomsinSceneMap.end(),
229 "GLWorldScene::atomRemoved() - atom "+toString(_id)+" not on display.");
230 GLMoleculeObject_molecule *molObject = iter->second;
231
232 // remove from internal list
233 AtomsinSceneMap.erase(iter);
234
235 // inform its GlMoleculeObject_molecule.
236 molObject->atomRemoved(_id);
237
238 // emit change
239 emit changeOccured();
240}
241
242/** ....
243 *
244 */
245void GLWorldScene::worldSelectionChanged()
246{
247 LOG(3, "INFO: GLWorldScene: Received signal selectionChanged.");
248
249 const std::vector<const molecule*> &molecules =
250 const_cast<const World &>(World::getInstance()).getAllMolecules();
251
252 if (molecules.size() > 0) {
253 for (std::vector<const molecule*>::const_iterator Runner = molecules.begin();
254 Runner != molecules.end();
255 Runner++) {
256
257 // molecule selected but not in scene?
258 const bool isSelected =
259 const_cast<const World &>(World::getInstance()).isSelected(*Runner);
260 if (isSelected){
261 MoleculeNodeMap::iterator iter = MoleculesinSceneMap.find((*Runner)->getId());
262 ASSERT( iter != MoleculesinSceneMap.end(),
263 "GLWorldScene::worldSelectionChanged() - selected molecule is unknown.");
264 GLMoleculeObject_molecule *molObject = iter->second;
265 // inform molecule object
266 molObject->selected(isSelected);
267 }
268 }
269 }
270}
271
272/** Inserts a molecule into the scene.
273 *
274 * @param _mol molecule to insert
275 */
276void GLWorldScene::moleculeInserted(const moleculeId_t _id)
277{
278 LOG(3, "INFO: GLWorldScene: Received signal moleculeRemoved for molecule "+toString(_id)+".");
279 MoleculeNodeMap::const_iterator iter = MoleculesinSceneMap.find(_id);
280 ASSERT( iter == MoleculesinSceneMap.end(),
281 "GLWorldScene::moleculeInserted() - molecule's id "+toString(_id)+" already present.");
282
283 // add new object
284 GLMoleculeObject_molecule *molObject = new GLMoleculeObject_molecule(GLMoleculeObject::meshEmpty, this, _id);
285 ASSERT( molObject != NULL,
286 "GLWorldScene::moleculeInserted - could not create molecule object for "+toString(_id));
287 MoleculesinSceneMap.insert( make_pair(_id, molObject) );
288 connect (molObject, SIGNAL(changed()), this, SIGNAL(changed()));
289 connect (molObject, SIGNAL(changeOccured()), this, SIGNAL(changeOccured()));
290 connect (molObject, SIGNAL(atomClicked(atomId_t)), this, SLOT(atomClicked(atomId_t)));
291 connect (molObject, SIGNAL(moleculeClicked(moleculeId_t)), this, SLOT(moleculeClicked(moleculeId_t)));
292 connect (molObject, SIGNAL(changeAtomId(GLMoleculeObject_atom *, int, int)), this, SLOT(changeAtomId(GLMoleculeObject_atom *, int, int)));
293 connect (molObject, SIGNAL(selectionChanged()), this, SIGNAL(changed()));
294 connect (molObject, SIGNAL(selectionChanged()), this, SIGNAL(changed()));
295 connect (molObject, SIGNAL(hoverChanged(const atomId_t)), this, SIGNAL(hoverChanged(const atomId_t)));
296 connect (molObject, SIGNAL(hoverChanged(const moleculeId_t, int)), this, SIGNAL(hoverChanged(const moleculeId_t, int)));
297 emit changed();
298 emit changeOccured();
299}
300
301/** Removes a molecule from the scene.
302 *
303 * @param _id id of molecule to remove
304 */
305void GLWorldScene::moleculeRemoved(const moleculeId_t _id)
306{
307 LOG(3, "INFO: GLWorldScene: Received signal moleculeRemoved for molecule "+toString(_id)+".");
308 MoleculeNodeMap::iterator iter = MoleculesinSceneMap.find(_id);
309 ASSERT( iter != MoleculesinSceneMap.end(),
310 "GLWorldScene::moleculeInserted() - molecule's id "+toString(_id)+" is unknown.");
311
312 GLMoleculeObject_molecule *molObject = iter->second;
313 molObject->disconnect();
314 MoleculesinSceneMap.erase(iter);
315 delete molObject;
316 emit changed();
317 emit changeOccured();
318}
319
320void GLWorldScene::moleculesVisibilityChanged(const moleculeId_t _id, bool _visible)
321{
322 MoleculeNodeMap::iterator iter = MoleculesinSceneMap.find(_id);
323 ASSERT( iter != MoleculesinSceneMap.end(),
324 "GLWorldScene::moleculeInserted() - molecule's id "+toString(_id)+" is unknown.");
325
326 GLMoleculeObject_molecule *molObject = iter->second;
327 molObject->setVisible(_visible);
328
329 emit changed();
330 emit changeOccured();
331}
332
333/** Adds a bond to the scene.
334 *
335 * @param _bond bond to add
336 * @param side which side of the bond (left or right)
337 */
338void GLWorldScene::bondInserted(const bond::ptr _bond, const enum GLMoleculeObject_bond::SideOfBond _side)
339{
340 LOG(3, "INFO: GLWorldScene::bondInserted() - Adding bond "+toString(*_bond)+".");
341 //LOG(4, "INFO: Currently present bonds " << BondsinSceneMap << ".");
342 // bond partners must both belong to same atom
343 ASSERT( _bond->leftatom->getMolecule() == _bond->rightatom->getMolecule(),
344 "GLWorldScene::bondInserted() - bond partners do not belong to same molecule.");
345
346 // find associated molecule object
347 const moleculeId_t molid = _bond->leftatom->getMolecule()->getId();
348 MoleculeNodeMap::const_iterator moliter = MoleculesinSceneMap.find(molid );
349 ASSERT(moliter != MoleculesinSceneMap.end(),
350 "GLWorldScene::bondInserted() - molecule with id of "+toString(molid)
351 +" atom with id "+toString(_bond->leftatom->getId())+" is unknown.");
352 GLMoleculeObject_molecule *molObject = moliter->second;
353
354 // add to internal list
355 const GLMoleculeObject_molecule::BondIds ids =
356 GLMoleculeObject_molecule::getBondIds(_bond, _side);
357 BondMoleculeMap::const_iterator iter = BondsinSceneMap.find(ids);
358 ASSERT(iter == BondsinSceneMap.end(),
359 "GLWorldScene::bondInserted() - bond with ids "+toString(ids.first)
360 +","+toString(ids.second)+" already present.");
361 BondsinSceneMap.insert( std::make_pair( ids, molObject ));
362
363 // inform its GlMoleculeObject_molecule.
364 molObject->bondInserted(_bond, _side);
365
366 // emit change
367 emit changeOccured();
368}
369
370/** Removes a bond from the scene.
371 *
372 * @param _bond bond to remove
373 */
374void GLWorldScene::bondRemoved(const atomId_t leftnr, const atomId_t rightnr)
375{
376 LOG(3, "INFO: GLWorldScene::bondRemoved() - Removing bond between "+toString(leftnr)+" and "+toString(rightnr)+".");
377 {
378 // left bond
379 const GLMoleculeObject_molecule::BondIds Leftids( make_pair(leftnr, rightnr) );
380 BondMoleculeMap::iterator leftiter = BondsinSceneMap.find( Leftids );
381 ASSERT(leftiter != BondsinSceneMap.end(),
382 "GLWorldScene::bondRemoved() - bond "+toString(leftnr)+"-"
383 +toString(rightnr)+" not on display.");
384 GLMoleculeObject_molecule *molObject = leftiter->second;
385
386 // remove from internal list
387 BondsinSceneMap.erase(leftiter);
388
389 // inform its GlMoleculeObject_molecule.
390 molObject->bondRemoved( leftnr, rightnr );
391 }
392
393 // emit change
394 emit changeOccured();
395}
396
397/** Adds a shape to the scene.
398 *
399 * uses ShapeRegistry::lastChanged()
400 *
401 */
402void GLWorldScene::addShape()
403{
404 Shape &shape = *ShapeRegistry::getInstance().lastChanged();
405 GLMoleculeObject_shape *shapeObject = new GLMoleculeObject_shape(shape, this);
406 ShapeNodeMap::iterator iter = ShapesinSceneMap.find(shape.getName());
407 ASSERT(iter == ShapesinSceneMap.end(),
408 "GLWorldScene::addShape() - same shape "+shape.getName()+" added again.");
409 ShapesinSceneMap.insert( make_pair(shape.getName(), shapeObject) );
410}
411
412void GLWorldScene::removeShape()
413{
414 Shape &shape = *ShapeRegistry::getInstance().lastChanged();
415 ShapeNodeMap::iterator iter = ShapesinSceneMap.find(shape.getName());
416 ASSERT(iter != ShapesinSceneMap.end(),
417 "GLWorldScene::removeShape() - shape "+shape.getName()+" not in scene.");
418 ShapesinSceneMap.erase(iter);
419 delete(iter->second);
420}
421
422void GLWorldScene::updateSelectedShapes()
423{
424 foreach (QObject *obj, children()) {
425 GLMoleculeObject_shape *shapeobj = qobject_cast<GLMoleculeObject_shape *>(obj);
426 if (shapeobj){
427 shapeobj->enable(ShapeRegistry::getInstance().isSelected(shapeobj->getShape()));
428 }
429 }
430}
431
432void GLWorldScene::initialize(QGLView *view, QGLPainter *painter) const
433{
434 // Initialize all of the mesh objects that we have as children.
435 foreach (QObject *obj, children()) {
436 GLMoleculeObject *meshobj = qobject_cast<GLMoleculeObject *>(obj);
437 if (meshobj)
438 meshobj->initialize(view, painter);
439 }
440}
441
442void GLWorldScene::draw(QGLPainter *painter, const QVector4D &cameraPlane) const
443{
444 // Draw all of the mesh objects that we have as children.
445 foreach (QObject *obj, children()) {
446 GLMoleculeObject *meshobj = qobject_cast<GLMoleculeObject *>(obj);
447 if (meshobj)
448 meshobj->draw(painter, cameraPlane);
449 }
450}
451
452void GLWorldScene::setSelectionMode(SelectionModeType mode)
453{
454 selectionMode = mode;
455 // TODO send update to toolbar
456}
457
458void GLWorldScene::setSelectionModeAtom()
459{
460 setSelectionMode(SelectAtom);
461}
462
463void GLWorldScene::setSelectionModeMolecule()
464{
465 setSelectionMode(SelectMolecule);
466}
467
468void GLWorldScene::changeAtomId(GLMoleculeObject_atom *ob, int oldId, int newId)
469{
470 LOG(3, "INFO: GLWorldScene - change atom id " << oldId << " to " << newId << ".");
471 // Remove from map.
472 AtomMoleculeMap::iterator iter = AtomsinSceneMap.find(oldId);
473 ASSERT(iter != AtomsinSceneMap.end(),
474 "GLWorldScene::changeAtomId() - atom with old id "+toString(oldId)+" not on display.");
475 GLMoleculeObject_molecule *molObject = iter->second;
476
477 // erase by signalling removal
478 molObject->atomRemoved(oldId);
479
480 // remove from internal list
481 AtomsinSceneMap.erase(iter);
482
483 // Reinsert with new id.
484 {
485 AtomMoleculeMap::iterator iter = AtomsinSceneMap.find(newId);
486 ASSERT(iter == AtomsinSceneMap.end(),
487 "GLWorldScene::changeAtomId() - atom with new id "+toString(newId)+" already known.");
488 }
489 AtomsinSceneMap.insert( make_pair(newId, molObject) );
490
491 // inform molecule object
492 molObject->atomInserted(newId);
493}
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