source: src/UIElements/Qt4/InstanceBoard/QtObservedMolecule.cpp@ 2560f1

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 2560f1 was 2560f1, checked in by Frederik Heber <heber@…>, 9 years ago

QtObservedMolecule uses fixed index which it returns.

  • Property mode set to 100644
File size: 18.7 KB
Line 
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
38#include "UIElements/Qt4/InstanceBoard/QtObservedInstanceBoard.hpp"
39
40#include "CodePatterns/MemDebug.hpp"
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,
60 molecule::AtomMoved,
61 molecule::AtomRemoved,
62 molecule::FormulaChanged,
63 molecule::IndexChanged,
64 molecule::MoleculeNameChanged,
65 molecule::BoundingBoxChanged,
66 molecule::SelectionChanged;
67 return channels;
68}
69
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
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
89// static instances
90const Observable::channels_t QtObservedMolecule::AtomCountChannels(getAllAtomCountChannels());
91const Observable::channels_t QtObservedMolecule::BondCountChannels(getAllAtomCountChannels());
92const Observable::channels_t QtObservedMolecule::BoundingBoxChannels(1, molecule::BoundingBoxChanged);
93const Observable::channels_t QtObservedMolecule::FormulaStringChannels(1, molecule::FormulaChanged);
94const Observable::channels_t QtObservedMolecule::CenterChannels(getAllCenterChannels());
95const Observable::channels_t QtObservedMolecule::IndexChannels(1, molecule::IndexChanged);
96const Observable::channels_t QtObservedMolecule::NameChannels(1, molecule::MoleculeNameChanged);
97const Observable::channels_t QtObservedMolecule::NonHydrogenCountChannels(1, molecule::FormulaChanged);
98const Observable::channels_t QtObservedMolecule::SelectedChannels(1, molecule::SelectionChanged);
99
100QtObservedMolecule::QtObservedMolecule(
101 const moleculeId_t _id,
102 const molecule * const _mol,
103 QtObservedInstanceBoard &_board,
104 QWidget * _parent) :
105 QWidget(_parent),
106 Observer("QtObservedMolecule"),
107 subjectKilledCount(0),
108 AllsignedOnChannels(getAllObservedChannels().size()),
109 signedOffChannels(0),
110 owner(NULL),
111 oldId(_id),
112 index(static_cast<const ObservedValue_Index_t>(_mol)),
113 board(_board),
114 BoardIsGone(false),
115 ObservedValues(QtObservedMolecule::MAX_ObservedTypes)
116{
117 boost::function<void ()> moleculeSubjectKilled(
118 boost::bind(&QtObservedMolecule::countValuesSubjectKilled,
119 boost::ref(*this),
120 boost::bind(&QtObservedMolecule::getIndex, boost::ref(*this))));
121 initObservedValues(ObservedValues, _id, _mol, moleculeSubjectKilled);
122
123 // activating Observer is done by ObservedValueContainer when it's prepared
124}
125
126QtObservedMolecule::~QtObservedMolecule()
127{
128 boost::any_cast<ObservedValue_wCallback<moleculeId_t, ObservedValue_Index_t> *>(ObservedValues[MolIndex])->noteCallBackIsGone();
129 boost::any_cast<ObservedValue_wCallback<int, ObservedValue_Index_t> *>(ObservedValues[AtomCount])->noteCallBackIsGone();
130 boost::any_cast<ObservedValue_wCallback<int, ObservedValue_Index_t> *>(ObservedValues[BondCount])->noteCallBackIsGone();
131 boost::any_cast<ObservedValue_wCallback<molecule::BoundingBoxInfo, ObservedValue_Index_t> *>(ObservedValues[BoundingBox])->noteCallBackIsGone();
132 boost::any_cast<ObservedValue_wCallback<std::string, ObservedValue_Index_t> *>(ObservedValues[FormulaString])->noteCallBackIsGone();
133 boost::any_cast<ObservedValue_wCallback<Vector, ObservedValue_Index_t> *>(ObservedValues[MolCenter])->noteCallBackIsGone();
134 boost::any_cast<ObservedValue_wCallback<std::string, ObservedValue_Index_t> *>(ObservedValues[MolName])->noteCallBackIsGone();
135 boost::any_cast<ObservedValue_wCallback<int, ObservedValue_Index_t> *>(ObservedValues[NonHydrogenCount])->noteCallBackIsGone();
136 boost::any_cast<ObservedValue_wCallback<bool, ObservedValue_Index_t> *>(ObservedValues[MolSelected])->noteCallBackIsGone();
137
138 deactivateObserver();
139
140 destroyObservedValues(ObservedValues);
141}
142
143void QtObservedMolecule::deactivateObserver()
144{
145 if (owner != NULL) {
146 Observable::channels_t channels = getAllObservedChannels();
147 for (Observable::channels_t::const_iterator iter = channels.begin();
148 iter != channels.end(); ++iter)
149 owner->signOff(this, *iter);
150 owner = NULL;
151 signedOffChannels = AllsignedOnChannels;
152 if (!BoardIsGone)
153 board.markObservedMoleculeAsDisconnected(getIndex());
154 }
155}
156
157void QtObservedMolecule::activateObserver()
158{
159 // sign on as observer (obtain non-const instance before)
160 const molecule * const _molecule = getMolecule(getMolIndex());
161 if (_molecule != NULL) {
162 Observable::channels_t channels = getAllObservedChannels();
163 owner = static_cast<const Observable *>(_molecule);
164 for (Observable::channels_t::const_iterator iter = channels.begin();
165 iter != channels.end(); ++iter)
166 owner->signOn(this, *iter);
167 if (!BoardIsGone)
168 board.markObservedMoleculeAsConnected(getIndex());
169 } else
170 signedOffChannels = AllsignedOnChannels;
171}
172
173void QtObservedMolecule::update(Observable *publisher)
174{
175 ASSERT(0,
176 "QtObservedMolecule::update() - general update from unexpected source.");
177}
178
179void QtObservedMolecule::subjectKilled(Observable *publisher)
180{
181 ++signedOffChannels;
182
183 checkForRemoval(getIndex());
184}
185
186void QtObservedMolecule::countValuesSubjectKilled(ObservedValue_Index_t _id)
187{
188 ASSERT( _id == getIndex(),
189 "QtObservedAtom::countValuesSubjectKilled() - molecule "+toString(getIndex())
190 +" received countValuesSubjectKilled for molecule id "+toString(_id)+".");
191
192 ++subjectKilledCount;
193
194 checkForRemoval(_id);
195}
196
197void QtObservedMolecule::checkForRemoval(ObservedValue_Index_t _id)
198{
199 if ((signedOffChannels == AllsignedOnChannels) && (subjectKilledCount == MAX_ObservedTypes)) {
200 // remove owner: no more signOff needed
201 owner = NULL;
202
203 emit moleculeRemoved();
204
205 if (!BoardIsGone) {
206 board.markObservedMoleculeAsDisconnected(_id);
207 board.markObservedMoleculeForErase(_id);
208 }
209 }
210}
211
212void QtObservedMolecule::recieveNotification(Observable *publisher, Notification_ptr notification)
213{
214 const molecule * const _molecule = getMolecule(getMolIndex());
215 // when molecule is NULL we will soon get destroyed anyway
216 if (_molecule == NULL)
217 return;
218 if (publisher == dynamic_cast<const Observable*>(_molecule)){
219 // notification from atom
220#ifdef LOG_OBSERVER
221 observerLog().addMessage() << "++ Update of Observer "<< observerLog().getName(static_cast<Observer *>(this))
222 << " received notification from molecule " << getMolIndex() << " for channel "
223 << notification->getChannelNo() << ".";
224#endif
225 switch (notification->getChannelNo()) {
226 case molecule::AtomInserted:
227 {
228 const atomId_t _id = _molecule->lastChangedAtomId();
229 QtObservedAtom::ptr _atom = board.getObservedAtom(_id);
230 emit atomcountChanged();
231 emit atomInserted(_atom, this);
232 emit bondcountChanged();
233 emit boundingboxChanged();
234 emit centerChanged();
235 emit tesselationhullChanged();
236 break;
237 }
238 case molecule::AtomMoved:
239 {
240 emit boundingboxChanged();
241 emit centerChanged();
242 emit tesselationhullChanged();
243 break;
244 }
245 case molecule::AtomRemoved:
246 {
247 const atomId_t _id = _molecule->lastChangedAtomId();
248 QtObservedAtom::ptr _atom = board.getObservedAtom(_id);
249 emit atomcountChanged();
250 emit atomRemoved(_atom->getIndex(), this);
251 emit bondcountChanged();
252 emit boundingboxChanged();
253 emit centerChanged();
254 emit tesselationhullChanged();
255 break;
256 }
257 case molecule::BoundingBoxChanged:
258 {
259 #ifdef LOG_OBSERVER
260 observerLog().addMessage() << "++ Observer " << observerLog().getName(static_cast<Observer *>(this)) << " received notification that bounding box has changed.";
261 #endif
262 emit tesselationhullChanged();
263 emit boundingboxChanged();
264 break;
265 }
266 case molecule::FormulaChanged:
267 {
268 emit formulaChanged();
269 emit nononhydrogenChanged();
270 break;
271 }
272 case molecule::IndexChanged:
273 {
274 #ifdef LOG_OBSERVER
275 const atomId_t _id = _molecule->lastChangedAtomId();
276 observerLog().addMessage() << "++ Observer " << observerLog().getName(static_cast<Observer *>(this)) << " received notification that atom "+toString(_id)+"'s index has changed.";
277 #endif
278 const moleculeId_t newId = getMolIndex();
279 emit indexChanged(oldId, newId);
280 oldId = newId;
281 break;
282 }
283 case molecule::MoleculeNameChanged:
284 {
285 #ifdef LOG_OBSERVER
286 observerLog().addMessage() << "++ Observer " << observerLog().getName(static_cast<Observer *>(this)) << " received notification that name has changed.";
287 #endif
288 emit nameChanged();
289 break;
290 }
291 case molecule::SelectionChanged:
292 {
293 #ifdef LOG_OBSERVER
294 observerLog().addMessage() << "++ Observer " << observerLog().getName(static_cast<Observer *>(this)) << " received notification that selected has changed.";
295 #endif
296 emit selectedChanged();
297 break;
298 }
299 default:
300 break;
301 }
302 }
303}
304
305const molecule * const QtObservedMolecule::getMolecule(const moleculeId_t _id)
306{
307 const molecule * const mol = const_cast<const World &>(World::getInstance()).
308 getMolecule(MoleculeById(_id));
309 return mol;
310}
311
312static molecule::BoundingBoxInfo initBoundingBox()
313{
314 molecule::BoundingBoxInfo info;
315 info.position = zeroVec;
316 info.radius = 0.;
317 return info;
318}
319
320void QtObservedMolecule::initObservedValues(
321 ObservedValues_t &_ObservedValues,
322 const moleculeId_t _molid,
323 const molecule * const _molref,
324 const boost::function<void()> &_subjectKilled)
325{
326 ASSERT( _ObservedValues.size() == MAX_ObservedTypes,
327 "QtObservedMolecule::initObservedValues() - given ObservedValues has not correct size.");
328
329 // fill ObservedValues: then all the other that need index
330 const boost::function<moleculeId_t ()> MolIndexUpdater(
331 boost::bind(&QtObservedMolecule::updateIndex, boost::cref(*_molref)));
332 const boost::function<int ()> AtomCountUpdater(
333 boost::bind(&QtObservedMolecule::updateAtomCount, boost::cref(*_molref)));
334 const boost::function<int ()> BondCountUpdater(
335 boost::bind(&QtObservedMolecule::updateBondCount, boost::cref(*_molref)));
336 const boost::function<Vector ()> MolCenterUpdater(
337 boost::bind(&QtObservedMolecule::updateCenter, boost::cref(*_molref)));
338 const boost::function<std::string ()> MolFormulaUpdater(
339 boost::bind(&QtObservedMolecule::updateFormulaString, boost::cref(*_molref)));
340 const boost::function<std::string ()> MolNameUpdater(
341 boost::bind(&QtObservedMolecule::updateName, boost::cref(*_molref)));
342 const boost::function<int ()> NonHydrogenCountUpdater(
343 boost::bind(&QtObservedMolecule::updateNonHydrogenCount, boost::cref(*_molref)));
344 const boost::function<molecule::BoundingBoxInfo ()> BoundingBoxUpdater(
345 boost::bind(&QtObservedMolecule::updateBoundingBox, boost::cref(*_molref)));
346 const boost::function<bool ()> SelectedUpdater(
347 boost::bind(&QtObservedMolecule::updateSelected, boost::cref(*_molref)));
348
349 _ObservedValues[MolIndex] = new ObservedValue_wCallback<moleculeId_t, ObservedValue_Index_t>(
350 _molref,
351 MolIndexUpdater,
352 "MoleculeIndex_"+toString(_molid),
353 _molid,
354 IndexChannels,
355 _subjectKilled);
356 _ObservedValues[AtomCount] = new ObservedValue_wCallback<int, ObservedValue_Index_t>(
357 _molref,
358 AtomCountUpdater,
359 "MoleculeAtomCount_"+toString(_molid),
360 AtomCountUpdater(),
361 AtomCountChannels,
362 _subjectKilled);
363 _ObservedValues[BondCount] = new ObservedValue_wCallback<int, ObservedValue_Index_t>(
364 _molref,
365 BondCountUpdater,
366 "MoleculeBondCount_"+toString(_molid),
367 BondCountUpdater(),
368 BondCountChannels,
369 _subjectKilled);
370 _ObservedValues[BoundingBox] = new ObservedValue_wCallback<molecule::BoundingBoxInfo, ObservedValue_Index_t>(
371 _molref,
372 BoundingBoxUpdater,
373 "MoleculeBoundingBox_"+toString(_molid),
374 initBoundingBox(),
375 BoundingBoxChannels,
376 _subjectKilled);
377 _ObservedValues[FormulaString] = new ObservedValue_wCallback<std::string, ObservedValue_Index_t>(
378 _molref,
379 MolFormulaUpdater,
380 "MoleculeFormula_"+toString(_molid),
381 MolFormulaUpdater(),
382 FormulaStringChannels,
383 _subjectKilled);
384 _ObservedValues[MolCenter] = new ObservedValue_wCallback<Vector, ObservedValue_Index_t>(
385 _molref,
386 MolCenterUpdater,
387 "MoleculeCenter_"+toString(_molid),
388 MolCenterUpdater(),
389 CenterChannels,
390 _subjectKilled);
391 _ObservedValues[MolName] = new ObservedValue_wCallback<std::string, ObservedValue_Index_t>(
392 _molref,
393 MolNameUpdater,
394 "MoleculeName_"+toString(_molid),
395 MolNameUpdater(),
396 NameChannels,
397 _subjectKilled);
398 _ObservedValues[NonHydrogenCount] = new ObservedValue_wCallback<int, ObservedValue_Index_t>(
399 _molref,
400 NonHydrogenCountUpdater,
401 "MoleculeNonHydrogenCount_"+toString(_molid),
402 NonHydrogenCountUpdater(),
403 NonHydrogenCountChannels,
404 _subjectKilled);
405 _ObservedValues[MolSelected] = new ObservedValue_wCallback<bool, ObservedValue_Index_t>(
406 _molref,
407 SelectedUpdater,
408 "MoleculeSelected_"+toString(_molid),
409 SelectedUpdater(),
410 SelectedChannels,
411 _subjectKilled);
412}
413
414void QtObservedMolecule::destroyObservedValues(
415 std::vector<boost::any> &_ObservedValues)
416{
417 delete boost::any_cast<ObservedValue_wCallback<moleculeId_t, ObservedValue_Index_t> *>(_ObservedValues[MolIndex]);
418 delete boost::any_cast<ObservedValue_wCallback<int, ObservedValue_Index_t> *>(_ObservedValues[AtomCount]);
419 delete boost::any_cast<ObservedValue_wCallback<int, ObservedValue_Index_t> *>(_ObservedValues[BondCount]);
420 delete boost::any_cast<ObservedValue_wCallback<molecule::BoundingBoxInfo, ObservedValue_Index_t> *>(_ObservedValues[BoundingBox]);
421 delete boost::any_cast<ObservedValue_wCallback<std::string, ObservedValue_Index_t> *>(_ObservedValues[FormulaString]);
422 delete boost::any_cast<ObservedValue_wCallback<Vector, ObservedValue_Index_t> *>(_ObservedValues[MolCenter]);
423 delete boost::any_cast<ObservedValue_wCallback<std::string, ObservedValue_Index_t> *>(_ObservedValues[MolName]);
424 delete boost::any_cast<ObservedValue_wCallback<int, ObservedValue_Index_t> *>(_ObservedValues[NonHydrogenCount]);
425 delete boost::any_cast<ObservedValue_wCallback<bool, ObservedValue_Index_t> *>(_ObservedValues[MolSelected]);
426 _ObservedValues.clear();
427}
428
429#ifdef HAVE_INLINE
430inline
431#endif
432int QtObservedMolecule::updateAtomCount(const molecule &mol)
433{
434 return mol.getAtomCount();
435}
436
437#ifdef HAVE_INLINE
438inline
439#endif
440int QtObservedMolecule::updateBondCount(const molecule &mol)
441{
442 return mol.getBondCount();
443}
444
445#ifdef HAVE_INLINE
446inline
447#endif
448molecule::BoundingBoxInfo QtObservedMolecule::updateBoundingBox(const molecule &mol)
449{
450 return mol.getBoundingBox();
451}
452
453#ifdef HAVE_INLINE
454inline
455#endif
456std::string QtObservedMolecule::updateFormulaString(const molecule &mol)
457{
458 return mol.getFormula().toString();
459}
460
461#ifdef HAVE_INLINE
462inline
463#endif
464Vector QtObservedMolecule::updateCenter(const molecule &mol)
465{
466 return mol.DetermineCenterOfAll();
467}
468
469#ifdef HAVE_INLINE
470inline
471#endif
472moleculeId_t QtObservedMolecule::updateIndex(const molecule &mol)
473{
474 return mol.getId();
475}
476
477#ifdef HAVE_INLINE
478inline
479#endif
480std::string QtObservedMolecule::updateName(const molecule &mol)
481{
482 return mol.getName();
483}
484
485#ifdef HAVE_INLINE
486inline
487#endif
488int QtObservedMolecule::updateNonHydrogenCount(const molecule &mol)
489{
490 return mol.getNoNonHydrogen();
491}
492
493#ifdef HAVE_INLINE
494inline
495#endif
496bool QtObservedMolecule::updateSelected(const molecule &mol)
497{
498 return mol.getSelected();
499}
500
501ObservedValue_Index_t QtObservedMolecule::getIndex() const
502{
503 ASSERT( index != NULL,
504 "QtObservedMolecule::getIndex() - index is NULL");
505 return index;
506}
507
508const int& QtObservedMolecule::getAtomCount() const
509{
510 return boost::any_cast<ObservedValue_wCallback<int, ObservedValue_Index_t> *>(ObservedValues[AtomCount])->get();
511}
512
513const int& QtObservedMolecule::getBondCount() const
514{
515 return boost::any_cast<ObservedValue_wCallback<int, ObservedValue_Index_t> *>(ObservedValues[BondCount])->get();
516}
517
518const std::string& QtObservedMolecule::getMolFormula() const
519{
520 return boost::any_cast<ObservedValue_wCallback<std::string, ObservedValue_Index_t> *>(ObservedValues[FormulaString])->get();
521}
522
523const Vector& QtObservedMolecule::getMolCenter() const
524{
525 return boost::any_cast<ObservedValue_wCallback<Vector, ObservedValue_Index_t> *>(ObservedValues[MolCenter])->get();
526}
527
528const moleculeId_t& QtObservedMolecule::getMolIndex() const
529{
530 return boost::any_cast<ObservedValue_wCallback<moleculeId_t, ObservedValue_Index_t> *>(ObservedValues[MolIndex])->get();
531}
532
533const std::string& QtObservedMolecule::getMolName() const
534{
535 return boost::any_cast<ObservedValue_wCallback<std::string, ObservedValue_Index_t> *>(ObservedValues[MolName])->get();
536}
537
538const int& QtObservedMolecule::getNonHydrogenCount() const
539{
540 return boost::any_cast<ObservedValue_wCallback<int, ObservedValue_Index_t> *>(ObservedValues[NonHydrogenCount])->get();
541}
542
543const molecule::BoundingBoxInfo& QtObservedMolecule::getBoundingBox() const
544{
545 return boost::any_cast<ObservedValue_wCallback<molecule::BoundingBoxInfo, ObservedValue_Index_t> *>(ObservedValues[BoundingBox])->get();
546}
547
548const bool& QtObservedMolecule::getMolSelected() const
549{
550 return boost::any_cast<ObservedValue_wCallback<bool, ObservedValue_Index_t> *>(ObservedValues[MolSelected])->get();
551}
Note: See TracBrowser for help on using the repository browser.