source: src/UIElements/Qt4/InstanceBoard/QtObservedAtom.cpp@ 4112691

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 4112691 was d48a16, checked in by Frederik Heber <heber@…>, 9 years ago

Removed partial specialization of ObservedValue_wCallback for index.

  • Property mode set to 100644
File size: 14.7 KB
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1/*
2 * Project: MoleCuilder
3 * Description: creates and alters molecular systems
4 * Copyright (C) 2015 Frederik Heber. All rights reserved.
5 *
6 *
7 * This file is part of MoleCuilder.
8 *
9 * MoleCuilder is free software: you can redistribute it and/or modify
10 * it under the terms of the GNU General Public License as published by
11 * the Free Software Foundation, either version 2 of the License, or
12 * (at your option) any later version.
13 *
14 * MoleCuilder is distributed in the hope that it will be useful,
15 * but WITHOUT ANY WARRANTY; without even the implied warranty of
16 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
17 * GNU General Public License for more details.
18 *
19 * You should have received a copy of the GNU General Public License
20 * along with MoleCuilder. If not, see <http://www.gnu.org/licenses/>.
21 */
22
23/*
24 * QtObservedAtom.cpp
25 *
26 * Created on: Oct 28, 2015
27 * Author: heber
28 */
29
30
31// include config.h
32#ifdef HAVE_CONFIG_H
33#include <config.h>
34#endif
35
36#include "QtObservedAtom.hpp"
37
38#include "UIElements/Qt4/InstanceBoard/QtObservedInstanceBoard.hpp"
39
40#include "CodePatterns/MemDebug.hpp"
41
42#include <boost/assign.hpp>
43
44#include "Atom/atom.hpp"
45#include "Bond/bond.hpp"
46#include "Descriptors/AtomIdDescriptor.hpp"
47#include "Element/element.hpp"
48#include "World.hpp"
49
50#include "UIElements/Qt4/InstanceBoard/ObservedValue_wCallback.hpp"
51
52using namespace boost::assign;
53
54static const Observable::channels_t getAtomBondsChannels()
55{
56 Observable::channels_t channels;
57 channels += AtomObservable::BondsAdded, AtomObservable::BondsRemoved;
58 return channels;
59}
60
61static const Observable::channels_t getAllObservedChannels()
62{
63 Observable::channels_t channels;
64 channels +=
65 AtomObservable::IndexChanged,
66 AtomObservable::BondsAdded,
67 AtomObservable::BondsRemoved,
68 AtomObservable::MoleculeChanged,
69 AtomObservable::NameChanged,
70 AtomObservable::ElementChanged,
71 AtomObservable::PositionChanged,
72 AtomObservable::SelectionChanged;
73 return channels;
74}
75
76// static entities
77const Observable::channels_t
78QtObservedAtom::AtomIndexChannels(1, AtomObservable::IndexChanged);
79const Observable::channels_t
80QtObservedAtom::AtomBondsChannels(getAtomBondsChannels());
81const Observable::channels_t
82QtObservedAtom::AtomElementChannels(1, AtomObservable::ElementChanged);
83const Observable::channels_t
84QtObservedAtom::AtomMoleculeChannels(1, AtomObservable::MoleculeChanged);
85const Observable::channels_t
86QtObservedAtom::AtomNameChannels(1, AtomObservable::NameChanged);
87const Observable::channels_t
88QtObservedAtom::AtomPositionChannels(1, AtomObservable::PositionChanged);
89const Observable::channels_t
90QtObservedAtom::AtomSelectedChannels(1, AtomObservable::SelectionChanged);
91
92QtObservedAtom::QtObservedAtom(
93 const atomId_t _id,
94 const atom * const _atom,
95 QtObservedInstanceBoard &_board,
96 QWidget * _parent) :
97 QWidget(_parent),
98 Observer("QtObservedAtom"),
99 subjectKilledCount(0),
100 AllsignedOnChannels(getAllObservedChannels().size()),
101 signedOffChannels(0),
102 owner(NULL),
103 oldId(_id),
104 board(_board),
105 BoardIsGone(false),
106 ObservedValues(QtObservedAtom::MAX_ObservedTypes)
107{
108 boost::function<void ()> atomSubjectKilled(
109 boost::bind(&QtObservedAtom::countValuesSubjectKilled,
110 boost::ref(*this),
111 boost::bind(&QtObservedAtom::getIndex, boost::ref(*this))));
112 initObservedValues( ObservedValues, _id, _atom, atomSubjectKilled);
113
114 // activating Observer is done by ObservedValueContainer when it's inserted
115}
116
117QtObservedAtom::~QtObservedAtom()
118{
119 boost::any_cast<ObservedValue_wCallback<atomId_t, ObservedValue_Index_t> *>(ObservedValues[AtomIndex])->noteCallBackIsGone();
120 boost::any_cast<ObservedValue_wCallback<ListOfBonds_t, ObservedValue_Index_t> *>(ObservedValues[AtomBonds])->noteCallBackIsGone();
121 boost::any_cast<ObservedValue_wCallback<atomicNumber_t, ObservedValue_Index_t> *>(ObservedValues[AtomElement])->noteCallBackIsGone();
122 boost::any_cast<ObservedValue_wCallback<QtObservedMolecule*, ObservedValue_Index_t> *>(ObservedValues[AtomMolecule])->noteCallBackIsGone();
123 boost::any_cast<ObservedValue_wCallback<std::string, ObservedValue_Index_t> *>(ObservedValues[AtomName])->noteCallBackIsGone();
124 boost::any_cast<ObservedValue_wCallback<Vector, ObservedValue_Index_t> *>(ObservedValues[AtomPosition])->noteCallBackIsGone();
125 boost::any_cast<ObservedValue_wCallback<bool, ObservedValue_Index_t> *>(ObservedValues[AtomSelected])->noteCallBackIsGone();
126
127 deactivateObserver();
128
129 destroyObservedValues(ObservedValues);
130}
131
132const atom * const QtObservedAtom::getAtomConst(const atomId_t _id)
133{
134 const atom * const _atom = const_cast<const World &>(World::getInstance()).
135 getAtom(AtomById(_id));
136 return _atom;
137}
138
139atom * const QtObservedAtom::getAtom(const atomId_t _id)
140{
141 atom * const _atom = World::getInstance().getAtom(AtomById(_id));
142 return _atom;
143}
144
145#ifdef HAVE_INLINE
146inline
147#endif
148atomId_t QtObservedAtom::updateIndex(const atom &_atomref)
149{
150 return _atomref.getId();
151}
152
153QtObservedAtom::ListOfBonds_t QtObservedAtom::updateBonds(
154 const atom &_atom)
155{
156 ListOfBonds_t ListOfBonds;
157 // make sure bonds is up-to-date
158 const BondList ListBonds = _atom.getListOfBonds();
159 for (BondList::const_iterator iter = ListBonds.begin();
160 iter != ListBonds.end();
161 ++iter)
162 ListOfBonds.insert( ListOfBonds.end(), std::make_pair(
163 (*iter)->leftatom->getId(),
164 (*iter)->rightatom->getId()) );
165 return ListOfBonds;
166}
167
168#ifdef HAVE_INLINE
169inline
170#endif
171atomicNumber_t QtObservedAtom::updateElement(
172 const atom &_atom)
173{
174 return _atom.getElementNo();
175}
176
177#ifdef HAVE_INLINE
178inline
179#endif
180QtObservedMolecule* QtObservedAtom::updateMoleculeIndex(
181 const atom &_atom)
182{
183 if (_atom.getMolecule() != NULL) {
184 const moleculeId_t molid = _atom.getMolecule()->getId();
185 QtObservedMolecule* mol = board.getObservedMolecule(molid).get();
186 if (mol != NULL)
187 return mol;
188 else
189 return (QtObservedMolecule*)NULL;
190 } else {
191 return (QtObservedMolecule*)NULL;
192 }
193}
194
195#ifdef HAVE_INLINE
196inline
197#endif
198std::string QtObservedAtom::updateName(
199 const atom &_atom)
200{
201 return _atom.getName();
202}
203
204#ifdef HAVE_INLINE
205inline
206#endif
207Vector QtObservedAtom::updatePosition(
208 const atom &_atom)
209{
210 return _atom.getPosition();
211}
212
213#ifdef HAVE_INLINE
214inline
215#endif
216bool QtObservedAtom::updateSelected(
217 const atom &_atom)
218{
219 return _atom.getSelected();
220}
221
222void QtObservedAtom::update(Observable *publisher)
223{
224 ASSERT(0, "QtObservedAtom::update() - we are not signed on for global updates.");
225}
226
227void QtObservedAtom::subjectKilled(Observable *publisher)
228{
229 ++signedOffChannels;
230
231 checkForRemoval(getIndex());
232}
233
234void QtObservedAtom::countValuesSubjectKilled(ObservedValue_Index_t _id)
235{
236 ASSERT( _id == getIndex(),
237 "QtObservedAtom::countValuesSubjectKilled() - atom "+toString(getIndex())
238 +" received countValuesSubjectKilled for atom id "+toString(_id)+".");
239
240 ++subjectKilledCount;
241
242 checkForRemoval(_id);
243}
244
245#ifdef HAVE_INLINE
246inline
247#endif
248void QtObservedAtom::checkForRemoval(ObservedValue_Index_t _id)
249{
250 if ((signedOffChannels == AllsignedOnChannels) && (subjectKilledCount == MAX_ObservedTypes)) {
251 // remove owner: no more signOff needed
252 owner = NULL;
253
254 emit atomRemoved();
255
256 if (!BoardIsGone) {
257 board.markObservedAtomAsDisconnected(_id);
258 board.markObservedAtomForErase(_id);
259 }
260 }
261}
262
263void QtObservedAtom::recieveNotification(Observable *publisher, Notification_ptr notification)
264{
265 // ObservedValues have been updated before, hence convert updates to Qt's signals
266 switch (notification->getChannelNo()) {
267 case AtomObservable::IndexChanged:
268 {
269 const atomId_t newId = getAtomIndex();
270 emit indexChanged(oldId, newId);
271 oldId = newId;
272 break;
273 }
274 case AtomObservable::BondsAdded:
275 case AtomObservable::BondsRemoved:
276 emit bondsChanged();
277 break;
278 case AtomObservable::ElementChanged:
279 emit elementChanged();
280 break;
281 case AtomObservable::MoleculeChanged:
282 emit moleculeChanged();
283 break;
284 case AtomObservable::NameChanged:
285 emit nameChanged();
286 break;
287 case AtomObservable::PositionChanged:
288 emit positionChanged();
289 break;
290 case AtomObservable::SelectionChanged:
291 emit selectedChanged();
292 break;
293 default:
294 ASSERT(0, "QtObservedAtom::recieveNotification() - we are not signed on to channel "
295 +toString(notification->getChannelNo())+" of the atom.");
296 break;
297 }
298}
299
300void QtObservedAtom::activateObserver()
301{
302 atom * atomref = getAtom(getAtomIndex());
303 if (atomref != NULL) {
304 Observable::channels_t channels = getAllObservedChannels();
305 owner = static_cast<const Observable *>(atomref);
306 for (Observable::channels_t::const_iterator iter = channels.begin();
307 iter != channels.end(); ++iter)
308 owner->signOn(this, *iter);
309 if (!BoardIsGone)
310 board.markObservedAtomAsConnected(getIndex());
311 } else
312 signedOffChannels = AllsignedOnChannels;
313}
314
315void QtObservedAtom::deactivateObserver()
316{
317 // sign Off
318 if (owner != NULL) {
319 Observable::channels_t channels = getAllObservedChannels();
320 for (Observable::channels_t::const_iterator iter = channels.begin();
321 iter != channels.end(); ++iter)
322 owner->signOff(this, *iter);
323 owner = NULL;
324 signedOffChannels = AllsignedOnChannels;
325 if (!BoardIsGone)
326 board.markObservedAtomAsDisconnected(getIndex());
327 }
328}
329
330void QtObservedAtom::initObservedValues(
331 ObservedValues_t &_ObservedValues,
332 const atomId_t _id,
333 const atom * const _atomref,
334 const boost::function<void()> &_subjectKilled)
335{
336 ASSERT( _ObservedValues.size() == MAX_ObservedTypes,
337 "QtObservedAtom::initObservedValues() - given ObservedValues has not correct size.");
338
339 // fill ObservedValues: then all the other that need index
340 const boost::function<atomId_t ()> AtomIndexUpdater(
341 boost::bind(&QtObservedAtom::updateIndex, boost::cref(*_atomref)));
342 const boost::function<ListOfBonds_t ()> AtomBondsUpdater(
343 boost::bind(&QtObservedAtom::updateBonds, boost::cref(*_atomref)));
344 const boost::function<atomicNumber_t ()> AtomElementUpdater(
345 boost::bind(&QtObservedAtom::updateElement, boost::cref(*_atomref)));
346 const boost::function<QtObservedMolecule* ()> AtomMoleculeUpdater(
347 boost::bind(&QtObservedAtom::updateMoleculeIndex, this, boost::cref(*_atomref)));
348 const boost::function<std::string ()> AtomNameUpdater(
349 boost::bind(&QtObservedAtom::updateName, boost::cref(*_atomref)));
350 const boost::function<Vector ()> AtomPositionUpdater(
351 boost::bind(&QtObservedAtom::updatePosition, boost::cref(*_atomref)));
352 const boost::function<bool ()> AtomSelectedUpdater(
353 boost::bind(&QtObservedAtom::updateSelected, boost::cref(*_atomref)));
354
355 _ObservedValues[AtomIndex] = new ObservedValue_wCallback<atomId_t, ObservedValue_Index_t>(
356 _atomref,
357 AtomIndexUpdater,
358 "AtomIndex_"+toString(_id),
359 _id,
360 AtomIndexChannels,
361 _subjectKilled);
362 _ObservedValues[AtomBonds] = new ObservedValue_wCallback<ListOfBonds_t, ObservedValue_Index_t>(
363 _atomref,
364 AtomBondsUpdater,
365 "AtomBonds_"+toString(_id),
366 AtomBondsUpdater(),
367 AtomBondsChannels,
368 _subjectKilled);
369 _ObservedValues[AtomElement] = new ObservedValue_wCallback<atomicNumber_t, ObservedValue_Index_t>(
370 _atomref,
371 AtomElementUpdater,
372 "AtomElement"+toString(_id),
373 AtomElementUpdater(),
374 AtomElementChannels,
375 _subjectKilled);
376 _ObservedValues[AtomMolecule] = new ObservedValue_wCallback<QtObservedMolecule*, ObservedValue_Index_t>(
377 _atomref,
378 AtomMoleculeUpdater,
379 "AtomMolecule"+toString(_id),
380 AtomMoleculeUpdater(),
381 AtomMoleculeChannels,
382 _subjectKilled);
383 _ObservedValues[AtomName] = new ObservedValue_wCallback<std::string, ObservedValue_Index_t>(
384 _atomref,
385 AtomNameUpdater,
386 "AtomName"+toString(_id),
387 AtomNameUpdater(),
388 AtomNameChannels,
389 _subjectKilled);
390 _ObservedValues[AtomPosition] = new ObservedValue_wCallback<Vector, ObservedValue_Index_t>(
391 _atomref,
392 AtomPositionUpdater,
393 "AtomPosition_"+toString(_id),
394 AtomPositionUpdater(),
395 AtomPositionChannels,
396 _subjectKilled);
397 _ObservedValues[AtomSelected] = new ObservedValue_wCallback<bool, ObservedValue_Index_t>(
398 _atomref,
399 AtomSelectedUpdater,
400 "AtomSelected_"+toString(_id),
401 AtomSelectedUpdater(),
402 AtomSelectedChannels,
403 _subjectKilled);
404}
405
406void QtObservedAtom::destroyObservedValues(
407 std::vector<boost::any> &_ObservedValues)
408{
409 delete boost::any_cast<ObservedValue_wCallback<atomId_t, ObservedValue_Index_t> *>(_ObservedValues[AtomIndex]);
410 delete boost::any_cast<ObservedValue_wCallback<ListOfBonds_t, ObservedValue_Index_t> *>(_ObservedValues[AtomBonds]);
411 delete boost::any_cast<ObservedValue_wCallback<atomicNumber_t, ObservedValue_Index_t> *>(_ObservedValues[AtomElement]);
412 delete boost::any_cast<ObservedValue_wCallback<QtObservedMolecule*, ObservedValue_Index_t> *>(_ObservedValues[AtomMolecule]);
413 delete boost::any_cast<ObservedValue_wCallback<std::string, ObservedValue_Index_t> *>(_ObservedValues[AtomName]);
414 delete boost::any_cast<ObservedValue_wCallback<Vector, ObservedValue_Index_t> *>(_ObservedValues[AtomPosition]);
415 delete boost::any_cast<ObservedValue_wCallback<bool, ObservedValue_Index_t> *>(_ObservedValues[AtomSelected]);
416 _ObservedValues.clear();
417}
418
419ObservedValue_Index_t QtObservedAtom::getIndex() const
420{
421 ASSERT( owner != NULL,
422 "QtObservedAtom::getIndex() - index is NULL");
423 return owner;
424}
425
426const atomId_t& QtObservedAtom::getAtomIndex() const
427{
428 return boost::any_cast<ObservedValue_wCallback<atomId_t, ObservedValue_Index_t> *>(ObservedValues[AtomIndex])->get();
429}
430
431const QtObservedAtom::ListOfBonds_t& QtObservedAtom::getAtomBonds() const
432{
433 return boost::any_cast<ObservedValue_wCallback<ListOfBonds_t, ObservedValue_Index_t> *>(ObservedValues[AtomBonds])->get();
434}
435
436const atomicNumber_t& QtObservedAtom::getAtomElement() const
437{
438 return boost::any_cast<ObservedValue_wCallback<atomicNumber_t, ObservedValue_Index_t> *>(ObservedValues[AtomElement])->get();
439}
440
441QtObservedMolecule* const QtObservedAtom::getAtomMolecule() const
442{
443 return boost::any_cast<ObservedValue_wCallback<QtObservedMolecule*, ObservedValue_Index_t> *>(ObservedValues[AtomMolecule])->get();
444}
445
446const std::string& QtObservedAtom::getAtomName() const
447{
448 return boost::any_cast<ObservedValue_wCallback<std::string, ObservedValue_Index_t> *>(ObservedValues[AtomName])->get();
449}
450
451const Vector& QtObservedAtom::getAtomPosition() const
452{
453 return boost::any_cast<ObservedValue_wCallback<Vector, ObservedValue_Index_t> *>(ObservedValues[AtomPosition])->get();
454}
455
456const bool QtObservedAtom::getAtomSelected() const
457{
458 return boost::any_cast<ObservedValue_wCallback<bool, ObservedValue_Index_t> *>(ObservedValues[AtomSelected])->get();
459}
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