source: src/UIElements/Qt4/InstanceBoard/QtObservedMolecule.cpp@ 4a38b9

Action_Thermostats Add_AtomRandomPerturbation Add_RotateAroundBondAction Add_SelectAtomByNameAction Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_StructOpt_integration_tests AutomationFragmentation_failures Candidate_v1.6.1 ChangeBugEmailaddress ChangingTestPorts ChemicalSpaceEvaluator Docu_Python_wait EmpiricalPotential_contain_HomologyGraph_documentation Enhance_userguide Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Example_ManyWaysToTranslateAtom Exclude_Hydrogens_annealWithBondGraph Fix_ChronosMutex Fix_StatusMsg Fix_StepWorldTime_single_argument Fix_Verbose_Codepatterns ForceAnnealing_goodresults ForceAnnealing_oldresults ForceAnnealing_tocheck ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion GeometryObjects Gui_displays_atomic_force_velocity IndependentFragmentGrids_IntegrationTest JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks RotateToPrincipalAxisSystem_UndoRedo StoppableMakroAction TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps Ubuntu_1604_changes
Last change on this file since 4a38b9 was 9eb71b3, checked in by Frederik Heber <frederik.heber@…>, 8 years ago

Commented out MemDebug include and Memory::ignore.

  • MemDebug clashes with various allocation operators that use a specific placement in memory. It is so far not possible to wrap new/delete fully. Hence, we stop this effort which so far has forced us to put ever more includes (with clashes) into MemDebug and thereby bloat compilation time.
  • MemDebug does not add that much usefulness which is not also provided by valgrind.
  • Property mode set to 100644
File size: 18.6 KB
RevLine 
[0070aa]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 * QtObservedMolecule.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 "QtObservedMolecule.hpp"
37
[494478]38#include "UIElements/Qt4/InstanceBoard/QtObservedInstanceBoard.hpp"
39
[9eb71b3]40//#include "CodePatterns/MemDebug.hpp"
[494478]41#include "CodePatterns/Assert.hpp"
42#include "CodePatterns/Log.hpp"
43
44#include <boost/assign.hpp>
45#include <boost/bind.hpp>
46
47#include "UIElements/Qt4/InstanceBoard/ObservedValue_wCallback.hpp"
48
49#include "Atom/atom.hpp"
50#include "Descriptors/MoleculeIdDescriptor.hpp"
51#include "World.hpp"
52
53using namespace boost::assign;
54
55static const Observable::channels_t getAllObservedChannels()
56{
57 Observable::channels_t channels;
58 channels +=
59 molecule::AtomInserted,
[5a9e34]60 molecule::AtomMoved,
[494478]61 molecule::AtomRemoved,
[1b6415a]62 molecule::FormulaChanged,
[494478]63 molecule::IndexChanged,
64 molecule::MoleculeNameChanged,
[9e9100]65 molecule::BoundingBoxChanged,
66 molecule::SelectionChanged;
[494478]67 return channels;
68}
69
[1b6415a]70static const Observable::channels_t getAllAtomCountChannels()
71{
72 Observable::channels_t channels;
73 channels +=
74 molecule::AtomInserted,
75 molecule::AtomRemoved;
76 return channels;
77}
78
[5a9e34]79static const Observable::channels_t getAllCenterChannels()
80{
81 Observable::channels_t channels;
82 channels +=
83 molecule::AtomInserted,
84 molecule::AtomMoved,
85 molecule::AtomRemoved;
86 return channels;
87}
88
[494478]89// static instances
[1b6415a]90const Observable::channels_t QtObservedMolecule::AtomCountChannels(getAllAtomCountChannels());
[5a9e34]91const Observable::channels_t QtObservedMolecule::BondCountChannels(getAllAtomCountChannels());
[494478]92const Observable::channels_t QtObservedMolecule::BoundingBoxChannels(1, molecule::BoundingBoxChanged);
[1b6415a]93const Observable::channels_t QtObservedMolecule::FormulaStringChannels(1, molecule::FormulaChanged);
[5a9e34]94const Observable::channels_t QtObservedMolecule::CenterChannels(getAllCenterChannels());
[494478]95const Observable::channels_t QtObservedMolecule::IndexChannels(1, molecule::IndexChanged);
96const Observable::channels_t QtObservedMolecule::NameChannels(1, molecule::MoleculeNameChanged);
[5a9e34]97const Observable::channels_t QtObservedMolecule::NonHydrogenCountChannels(1, molecule::FormulaChanged);
[9e9100]98const Observable::channels_t QtObservedMolecule::SelectedChannels(1, molecule::SelectionChanged);
[0070aa]99
[98c35c]100QtObservedMolecule::QtObservedMolecule(
[62a0ee]101 const moleculeId_t _id,
102 const molecule * const _mol,
[494478]103 QtObservedInstanceBoard &_board,
[98c35c]104 QWidget * _parent) :
[0070aa]105 QWidget(_parent),
[98c35c]106 Observer("QtObservedMolecule"),
[494478]107 subjectKilledCount(0),
108 AllsignedOnChannels(getAllObservedChannels().size()),
109 signedOffChannels(0),
110 owner(NULL),
[08a7ecc]111 index(static_cast<const ObservedValue_Index_t>(const_cast<const QtObservedMolecule * const>(this))),
[494478]112 board(_board),
[04c3a3]113 BoardIsGone(false),
[62a0ee]114 ObservedValues(QtObservedMolecule::MAX_ObservedTypes)
[494478]115{
[d48a16]116 boost::function<void ()> moleculeSubjectKilled(
[62a0ee]117 boost::bind(&QtObservedMolecule::countValuesSubjectKilled,
118 boost::ref(*this),
[bf6245]119 boost::bind(&QtObservedMolecule::getIndex, boost::ref(*this))));
[62a0ee]120 initObservedValues(ObservedValues, _id, _mol, moleculeSubjectKilled);
121
[68418e]122 // activating Observer is done by ObservedValueContainer when it's prepared
[494478]123}
[0070aa]124
125QtObservedMolecule::~QtObservedMolecule()
[494478]126{
[bf6245]127 boost::any_cast<ObservedValue_wCallback<moleculeId_t, ObservedValue_Index_t> *>(ObservedValues[MolIndex])->noteCallBackIsGone();
128 boost::any_cast<ObservedValue_wCallback<int, ObservedValue_Index_t> *>(ObservedValues[AtomCount])->noteCallBackIsGone();
129 boost::any_cast<ObservedValue_wCallback<int, ObservedValue_Index_t> *>(ObservedValues[BondCount])->noteCallBackIsGone();
130 boost::any_cast<ObservedValue_wCallback<molecule::BoundingBoxInfo, ObservedValue_Index_t> *>(ObservedValues[BoundingBox])->noteCallBackIsGone();
131 boost::any_cast<ObservedValue_wCallback<std::string, ObservedValue_Index_t> *>(ObservedValues[FormulaString])->noteCallBackIsGone();
132 boost::any_cast<ObservedValue_wCallback<Vector, ObservedValue_Index_t> *>(ObservedValues[MolCenter])->noteCallBackIsGone();
133 boost::any_cast<ObservedValue_wCallback<std::string, ObservedValue_Index_t> *>(ObservedValues[MolName])->noteCallBackIsGone();
134 boost::any_cast<ObservedValue_wCallback<int, ObservedValue_Index_t> *>(ObservedValues[NonHydrogenCount])->noteCallBackIsGone();
135 boost::any_cast<ObservedValue_wCallback<bool, ObservedValue_Index_t> *>(ObservedValues[MolSelected])->noteCallBackIsGone();
[04c3a3]136
[494478]137 deactivateObserver();
[c44763]138
139 destroyObservedValues(ObservedValues);
[494478]140}
141
142void QtObservedMolecule::deactivateObserver()
143{
144 if (owner != NULL) {
145 Observable::channels_t channels = getAllObservedChannels();
146 for (Observable::channels_t::const_iterator iter = channels.begin();
147 iter != channels.end(); ++iter)
148 owner->signOff(this, *iter);
149 owner = NULL;
150 signedOffChannels = AllsignedOnChannels;
[04c3a3]151 if (!BoardIsGone)
[59eabc]152 board.markObservedMoleculeAsDisconnected(getIndex());
[494478]153 }
154}
155
156void QtObservedMolecule::activateObserver()
157{
158 // sign on as observer (obtain non-const instance before)
159 const molecule * const _molecule = getMolecule(getMolIndex());
160 if (_molecule != NULL) {
161 Observable::channels_t channels = getAllObservedChannels();
162 owner = static_cast<const Observable *>(_molecule);
163 for (Observable::channels_t::const_iterator iter = channels.begin();
164 iter != channels.end(); ++iter)
165 owner->signOn(this, *iter);
[04c3a3]166 if (!BoardIsGone)
[59eabc]167 board.markObservedMoleculeAsConnected(getIndex());
[494478]168 } else
169 signedOffChannels = AllsignedOnChannels;
170}
[98c35c]171
172void QtObservedMolecule::update(Observable *publisher)
[494478]173{
174 ASSERT(0,
175 "QtObservedMolecule::update() - general update from unexpected source.");
176}
[98c35c]177
178void QtObservedMolecule::subjectKilled(Observable *publisher)
[494478]179{
180 ++signedOffChannels;
181
[bf6245]182 checkForRemoval(getIndex());
[62a0ee]183}
184
[bf6245]185void QtObservedMolecule::countValuesSubjectKilled(ObservedValue_Index_t _id)
[62a0ee]186{
[bf6245]187 ASSERT( _id == getIndex(),
188 "QtObservedAtom::countValuesSubjectKilled() - molecule "+toString(getIndex())
[62a0ee]189 +" received countValuesSubjectKilled for molecule id "+toString(_id)+".");
190
191 ++subjectKilledCount;
192
[bf6245]193 checkForRemoval(_id);
[62a0ee]194}
195
[bf6245]196void QtObservedMolecule::checkForRemoval(ObservedValue_Index_t _id)
[62a0ee]197{
198 if ((signedOffChannels == AllsignedOnChannels) && (subjectKilledCount == MAX_ObservedTypes)) {
[494478]199 // remove owner: no more signOff needed
200 owner = NULL;
201
[5a9e34]202 emit moleculeRemoved();
[4e6ffe]203
204 if (!BoardIsGone) {
[bf6245]205 board.markObservedMoleculeAsDisconnected(_id);
206 board.markObservedMoleculeForErase(_id);
[4e6ffe]207 }
[494478]208 }
209}
[98c35c]210
211void QtObservedMolecule::recieveNotification(Observable *publisher, Notification_ptr notification)
[494478]212{
213 const molecule * const _molecule = getMolecule(getMolIndex());
214 // when molecule is NULL we will soon get destroyed anyway
215 if (_molecule == NULL)
216 return;
217 if (publisher == dynamic_cast<const Observable*>(_molecule)){
218 // notification from atom
219#ifdef LOG_OBSERVER
220 observerLog().addMessage() << "++ Update of Observer "<< observerLog().getName(static_cast<Observer *>(this))
221 << " received notification from molecule " << getMolIndex() << " for channel "
222 << notification->getChannelNo() << ".";
223#endif
224 switch (notification->getChannelNo()) {
225 case molecule::AtomInserted:
226 {
227 const atomId_t _id = _molecule->lastChangedAtomId();
[1b07b1]228 QtObservedAtom::ptr _atom = board.getObservedAtom(_id);
[1b6415a]229 emit atomcountChanged();
[96e145]230 emit atomInserted(_atom, this);
[5a9e34]231 emit bondcountChanged();
232 emit boundingboxChanged();
233 emit centerChanged();
234 emit tesselationhullChanged();
235 break;
236 }
237 case molecule::AtomMoved:
238 {
239 emit boundingboxChanged();
240 emit centerChanged();
241 emit tesselationhullChanged();
[494478]242 break;
243 }
244 case molecule::AtomRemoved:
245 {
246 const atomId_t _id = _molecule->lastChangedAtomId();
[f91ef6]247 QtObservedAtom::ptr _atom = board.getObservedAtom(_id);
[1b6415a]248 emit atomcountChanged();
[f91ef6]249 emit atomRemoved(_atom->getIndex(), this);
[5a9e34]250 emit bondcountChanged();
251 emit boundingboxChanged();
252 emit centerChanged();
253 emit tesselationhullChanged();
[494478]254 break;
255 }
256 case molecule::BoundingBoxChanged:
257 {
258 #ifdef LOG_OBSERVER
259 observerLog().addMessage() << "++ Observer " << observerLog().getName(static_cast<Observer *>(this)) << " received notification that bounding box has changed.";
260 #endif
261 emit tesselationhullChanged();
262 emit boundingboxChanged();
263 break;
264 }
[1b6415a]265 case molecule::FormulaChanged:
266 {
267 emit formulaChanged();
[5a9e34]268 emit nononhydrogenChanged();
[1b6415a]269 break;
270 }
[494478]271 case molecule::IndexChanged:
272 {
273 #ifdef LOG_OBSERVER
274 const atomId_t _id = _molecule->lastChangedAtomId();
275 observerLog().addMessage() << "++ Observer " << observerLog().getName(static_cast<Observer *>(this)) << " received notification that atom "+toString(_id)+"'s index has changed.";
276 #endif
[522c45]277 emit indexChanged();
[494478]278 break;
279 }
280 case molecule::MoleculeNameChanged:
281 {
282 #ifdef LOG_OBSERVER
283 observerLog().addMessage() << "++ Observer " << observerLog().getName(static_cast<Observer *>(this)) << " received notification that name has changed.";
284 #endif
285 emit nameChanged();
286 break;
287 }
[9e9100]288 case molecule::SelectionChanged:
289 {
290 #ifdef LOG_OBSERVER
291 observerLog().addMessage() << "++ Observer " << observerLog().getName(static_cast<Observer *>(this)) << " received notification that selected has changed.";
292 #endif
293 emit selectedChanged();
294 break;
295 }
[494478]296 default:
297 break;
298 }
299 }
300}
301
302const molecule * const QtObservedMolecule::getMolecule(const moleculeId_t _id)
303{
304 const molecule * const mol = const_cast<const World &>(World::getInstance()).
305 getMolecule(MoleculeById(_id));
306 return mol;
307}
308
309static molecule::BoundingBoxInfo initBoundingBox()
310{
311 molecule::BoundingBoxInfo info;
312 info.position = zeroVec;
313 info.radius = 0.;
314 return info;
315}
316
317void QtObservedMolecule::initObservedValues(
318 ObservedValues_t &_ObservedValues,
319 const moleculeId_t _molid,
320 const molecule * const _molref,
[d48a16]321 const boost::function<void()> &_subjectKilled)
[494478]322{
323 ASSERT( _ObservedValues.size() == MAX_ObservedTypes,
324 "QtObservedMolecule::initObservedValues() - given ObservedValues has not correct size.");
325
326 // fill ObservedValues: then all the other that need index
[bf6245]327 const boost::function<moleculeId_t ()> MolIndexUpdater(
328 boost::bind(&QtObservedMolecule::updateIndex, boost::cref(*_molref)));
[1b6415a]329 const boost::function<int ()> AtomCountUpdater(
[f35f7e]330 boost::bind(&QtObservedMolecule::updateAtomCount, boost::cref(*_molref)));
[5a9e34]331 const boost::function<int ()> BondCountUpdater(
[f35f7e]332 boost::bind(&QtObservedMolecule::updateBondCount, boost::cref(*_molref)));
[5a9e34]333 const boost::function<Vector ()> MolCenterUpdater(
[f35f7e]334 boost::bind(&QtObservedMolecule::updateCenter, boost::cref(*_molref)));
[1b6415a]335 const boost::function<std::string ()> MolFormulaUpdater(
[f35f7e]336 boost::bind(&QtObservedMolecule::updateFormulaString, boost::cref(*_molref)));
[494478]337 const boost::function<std::string ()> MolNameUpdater(
[f35f7e]338 boost::bind(&QtObservedMolecule::updateName, boost::cref(*_molref)));
[5a9e34]339 const boost::function<int ()> NonHydrogenCountUpdater(
[f35f7e]340 boost::bind(&QtObservedMolecule::updateNonHydrogenCount, boost::cref(*_molref)));
[494478]341 const boost::function<molecule::BoundingBoxInfo ()> BoundingBoxUpdater(
[f35f7e]342 boost::bind(&QtObservedMolecule::updateBoundingBox, boost::cref(*_molref)));
[9e9100]343 const boost::function<bool ()> SelectedUpdater(
[f35f7e]344 boost::bind(&QtObservedMolecule::updateSelected, boost::cref(*_molref)));
[494478]345
[bf6245]346 _ObservedValues[MolIndex] = new ObservedValue_wCallback<moleculeId_t, ObservedValue_Index_t>(
347 _molref,
348 MolIndexUpdater,
349 "MoleculeIndex_"+toString(_molid),
350 _molid,
351 IndexChannels,
[d48a16]352 _subjectKilled);
[bf6245]353 _ObservedValues[AtomCount] = new ObservedValue_wCallback<int, ObservedValue_Index_t>(
[494478]354 _molref,
[1b6415a]355 AtomCountUpdater,
356 "MoleculeAtomCount_"+toString(_molid),
357 AtomCountUpdater(),
358 AtomCountChannels,
[d48a16]359 _subjectKilled);
[bf6245]360 _ObservedValues[BondCount] = new ObservedValue_wCallback<int, ObservedValue_Index_t>(
[5a9e34]361 _molref,
362 BondCountUpdater,
363 "MoleculeBondCount_"+toString(_molid),
364 BondCountUpdater(),
365 BondCountChannels,
[d48a16]366 _subjectKilled);
[bf6245]367 _ObservedValues[BoundingBox] = new ObservedValue_wCallback<molecule::BoundingBoxInfo, ObservedValue_Index_t>(
[494478]368 _molref,
369 BoundingBoxUpdater,
370 "MoleculeBoundingBox_"+toString(_molid),
371 initBoundingBox(),
372 BoundingBoxChannels,
[d48a16]373 _subjectKilled);
[bf6245]374 _ObservedValues[FormulaString] = new ObservedValue_wCallback<std::string, ObservedValue_Index_t>(
[1b6415a]375 _molref,
376 MolFormulaUpdater,
377 "MoleculeFormula_"+toString(_molid),
378 MolFormulaUpdater(),
379 FormulaStringChannels,
[d48a16]380 _subjectKilled);
[bf6245]381 _ObservedValues[MolCenter] = new ObservedValue_wCallback<Vector, ObservedValue_Index_t>(
[5a9e34]382 _molref,
383 MolCenterUpdater,
384 "MoleculeCenter_"+toString(_molid),
385 MolCenterUpdater(),
386 CenterChannels,
[d48a16]387 _subjectKilled);
[bf6245]388 _ObservedValues[MolName] = new ObservedValue_wCallback<std::string, ObservedValue_Index_t>(
[1b6415a]389 _molref,
390 MolNameUpdater,
391 "MoleculeName_"+toString(_molid),
392 MolNameUpdater(),
393 NameChannels,
[d48a16]394 _subjectKilled);
[bf6245]395 _ObservedValues[NonHydrogenCount] = new ObservedValue_wCallback<int, ObservedValue_Index_t>(
[5a9e34]396 _molref,
397 NonHydrogenCountUpdater,
398 "MoleculeNonHydrogenCount_"+toString(_molid),
399 NonHydrogenCountUpdater(),
400 NonHydrogenCountChannels,
[d48a16]401 _subjectKilled);
[bf6245]402 _ObservedValues[MolSelected] = new ObservedValue_wCallback<bool, ObservedValue_Index_t>(
[9e9100]403 _molref,
404 SelectedUpdater,
405 "MoleculeSelected_"+toString(_molid),
406 SelectedUpdater(),
407 SelectedChannels,
[d48a16]408 _subjectKilled);
[494478]409}
410
411void QtObservedMolecule::destroyObservedValues(
412 std::vector<boost::any> &_ObservedValues)
413{
[bf6245]414 delete boost::any_cast<ObservedValue_wCallback<moleculeId_t, ObservedValue_Index_t> *>(_ObservedValues[MolIndex]);
415 delete boost::any_cast<ObservedValue_wCallback<int, ObservedValue_Index_t> *>(_ObservedValues[AtomCount]);
416 delete boost::any_cast<ObservedValue_wCallback<int, ObservedValue_Index_t> *>(_ObservedValues[BondCount]);
417 delete boost::any_cast<ObservedValue_wCallback<molecule::BoundingBoxInfo, ObservedValue_Index_t> *>(_ObservedValues[BoundingBox]);
418 delete boost::any_cast<ObservedValue_wCallback<std::string, ObservedValue_Index_t> *>(_ObservedValues[FormulaString]);
419 delete boost::any_cast<ObservedValue_wCallback<Vector, ObservedValue_Index_t> *>(_ObservedValues[MolCenter]);
420 delete boost::any_cast<ObservedValue_wCallback<std::string, ObservedValue_Index_t> *>(_ObservedValues[MolName]);
421 delete boost::any_cast<ObservedValue_wCallback<int, ObservedValue_Index_t> *>(_ObservedValues[NonHydrogenCount]);
422 delete boost::any_cast<ObservedValue_wCallback<bool, ObservedValue_Index_t> *>(_ObservedValues[MolSelected]);
[494478]423 _ObservedValues.clear();
424}
425
[f35f7e]426#ifdef HAVE_INLINE
427inline
428#endif
429int QtObservedMolecule::updateAtomCount(const molecule &mol)
[1b6415a]430{
[f35f7e]431 return mol.getAtomCount();
[1b6415a]432}
433
[f35f7e]434#ifdef HAVE_INLINE
435inline
436#endif
437int QtObservedMolecule::updateBondCount(const molecule &mol)
[5a9e34]438{
[f35f7e]439 return mol.getBondCount();
[5a9e34]440}
441
[f35f7e]442#ifdef HAVE_INLINE
443inline
444#endif
445molecule::BoundingBoxInfo QtObservedMolecule::updateBoundingBox(const molecule &mol)
[494478]446{
[f35f7e]447 return mol.getBoundingBox();
[494478]448}
449
[f35f7e]450#ifdef HAVE_INLINE
451inline
452#endif
453std::string QtObservedMolecule::updateFormulaString(const molecule &mol)
[1b6415a]454{
[f35f7e]455 return mol.getFormula().toString();
[1b6415a]456}
457
[f35f7e]458#ifdef HAVE_INLINE
459inline
460#endif
461Vector QtObservedMolecule::updateCenter(const molecule &mol)
[5a9e34]462{
[f35f7e]463 return mol.DetermineCenterOfAll();
[5a9e34]464}
465
[f35f7e]466#ifdef HAVE_INLINE
467inline
468#endif
469moleculeId_t QtObservedMolecule::updateIndex(const molecule &mol)
[494478]470{
[f35f7e]471 return mol.getId();
[494478]472}
473
[f35f7e]474#ifdef HAVE_INLINE
475inline
476#endif
477std::string QtObservedMolecule::updateName(const molecule &mol)
[494478]478{
[f35f7e]479 return mol.getName();
[494478]480}
481
[f35f7e]482#ifdef HAVE_INLINE
483inline
484#endif
485int QtObservedMolecule::updateNonHydrogenCount(const molecule &mol)
[5a9e34]486{
[f35f7e]487 return mol.getNoNonHydrogen();
[5a9e34]488}
489
[f35f7e]490#ifdef HAVE_INLINE
491inline
492#endif
493bool QtObservedMolecule::updateSelected(const molecule &mol)
[9e9100]494{
[f35f7e]495 return mol.getSelected();
[9e9100]496}
497
[59eabc]498ObservedValue_Index_t QtObservedMolecule::getIndex() const
499{
[2560f1]500 ASSERT( index != NULL,
[59eabc]501 "QtObservedMolecule::getIndex() - index is NULL");
[2560f1]502 return index;
[59eabc]503}
504
[3b9aa1]505const int& QtObservedMolecule::getAtomCount() const
[1b6415a]506{
[bf6245]507 return boost::any_cast<ObservedValue_wCallback<int, ObservedValue_Index_t> *>(ObservedValues[AtomCount])->get();
[1b6415a]508}
509
[3b9aa1]510const int& QtObservedMolecule::getBondCount() const
[5a9e34]511{
[bf6245]512 return boost::any_cast<ObservedValue_wCallback<int, ObservedValue_Index_t> *>(ObservedValues[BondCount])->get();
[5a9e34]513}
514
[3b9aa1]515const std::string& QtObservedMolecule::getMolFormula() const
[1b6415a]516{
[bf6245]517 return boost::any_cast<ObservedValue_wCallback<std::string, ObservedValue_Index_t> *>(ObservedValues[FormulaString])->get();
[1b6415a]518}
519
[3b9aa1]520const Vector& QtObservedMolecule::getMolCenter() const
[5a9e34]521{
[bf6245]522 return boost::any_cast<ObservedValue_wCallback<Vector, ObservedValue_Index_t> *>(ObservedValues[MolCenter])->get();
[5a9e34]523}
524
[3b9aa1]525const moleculeId_t& QtObservedMolecule::getMolIndex() const
[494478]526{
[bf6245]527 return boost::any_cast<ObservedValue_wCallback<moleculeId_t, ObservedValue_Index_t> *>(ObservedValues[MolIndex])->get();
[494478]528}
529
[3b9aa1]530const std::string& QtObservedMolecule::getMolName() const
[494478]531{
[bf6245]532 return boost::any_cast<ObservedValue_wCallback<std::string, ObservedValue_Index_t> *>(ObservedValues[MolName])->get();
[494478]533}
534
[3b9aa1]535const int& QtObservedMolecule::getNonHydrogenCount() const
[5a9e34]536{
[bf6245]537 return boost::any_cast<ObservedValue_wCallback<int, ObservedValue_Index_t> *>(ObservedValues[NonHydrogenCount])->get();
[5a9e34]538}
539
[3b9aa1]540const molecule::BoundingBoxInfo& QtObservedMolecule::getBoundingBox() const
[494478]541{
[bf6245]542 return boost::any_cast<ObservedValue_wCallback<molecule::BoundingBoxInfo, ObservedValue_Index_t> *>(ObservedValues[BoundingBox])->get();
[494478]543}
[9e9100]544
545const bool& QtObservedMolecule::getMolSelected() const
546{
[bf6245]547 return boost::any_cast<ObservedValue_wCallback<bool, ObservedValue_Index_t> *>(ObservedValues[MolSelected])->get();
[9e9100]548}
Note: See TracBrowser for help on using the repository browser.