source: src/UIElements/Qt4/InstanceBoard/QtObservedBond.hpp@ f1b5ca

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 f1b5ca was 785d89, checked in by Frederik Heber <heber@…>, 9 years ago

FIX: QtObservedAtom: getAtomMolecule() -> getMoleculeIndex().

  • changed QtInfoBox and QtObservedBond::getMoleculeIndex() which used it.
  • Property mode set to 100644
File size: 9.5 KB
Line 
1/*
2 * QtObservedBond.hpp
3 *
4 * Created on: Mar 03, 2016
5 * Author: heber
6 */
7
8
9#ifndef QTOBSERVEDBOND_HPP_
10#define QTOBSERVEDBOND_HPP_
11
12// include config.h
13#ifdef HAVE_CONFIG_H
14#include <config.h>
15#endif
16
17#include <QtGui/QWidget>
18
19#include <boost/function.hpp>
20#include <boost/shared_ptr.hpp>
21
22#include "CodePatterns/Observer/Observable.hpp"
23#include "CodePatterns/Observer/Observer.hpp"
24
25#include "LinearAlgebra/Vector.hpp"
26
27#include "Bond/bond.hpp"
28#include "UIElements/Qt4/InstanceBoard/ObservedValue_types.hpp"
29#include "UIElements/Qt4/InstanceBoard/ObservedValuesContainer.hpp"
30#include "UIElements/Qt4/InstanceBoard/QtObservedAtom.hpp"
31#include "types.hpp"
32
33class atom;
34class molecule;
35class QtObservedInstanceBoard;
36class QtObservedMolecule;
37
38/** This instance is the ObservedValue representation of a World's bond.
39 *
40 * Due to the signal/slot mechanism and its delays, lifetime of objects in the
41 * World and their QtGui representation cannot directly be related (without
42 * slowing down Actions just for having the representation up to speed).
43 * Hence, the required information for displaying and representing these
44 * objects must be contained in an extra instance.
45 *
46 * This is the instance for information about a particular bond.
47 *
48 * Essentially, this is the interface between molecuilder's World (and a
49 * particular bond) and the QtGui part of the code.
50 */
51class QtObservedBond : public QWidget, public Observer
52{
53 Q_OBJECT
54
55public:
56 typedef std::pair<atomId_t, atomId_t> bondId_t;
57
58 //!> typedef for instance wrapped in shared ptr
59 typedef boost::shared_ptr<QtObservedBond> ptr;
60
61 //!> typedef for instance wrapped in weak shared ptr
62 typedef boost::weak_ptr<QtObservedBond> weak_ptr;
63
64private:
65 //!> ObservedValuesContainer needs to access private cstor and dstor
66 friend class ObservedValuesContainer<QtObservedBond, ObservedValue_Index_t>;
67 //!> QtObservedInstanceBoard needs to access private cstor and dstor
68 friend class QtObservedInstanceBoard;
69
70 /** Cstor of QtObservedBond.
71 *
72 * \param _id id of observed bond
73 * \param _bond ref to observed bond
74 * \param _leftatom bond's observed left atom for position, element, ...
75 * \param _rightatom bond's observed right atom for position, element, ...
76 * \param _board ref to InstanceBoard for callbacks on occasion of subjectKilled()
77 * \param _parent Qt parent to automatically destroy when parent is destroyed
78 */
79 QtObservedBond(
80 const bondId_t _id,
81 const bond::ptr _bond,
82 const QtObservedAtom::ptr &_leftatom,
83 const QtObservedAtom::ptr &_rightatom,
84 QtObservedInstanceBoard &_board,
85 QWidget * _parent=0);
86
87public:
88
89 /** Dstor of QtObservedBond.
90 *
91 */
92 ~QtObservedBond();
93
94 // Observer functions
95 void update(Observable *publisher);
96 void subjectKilled(Observable *publisher);
97 void recieveNotification(Observable *publisher, Notification_ptr notification);
98
99 /** Getter for a permanent and unique index of this instance.
100 *
101 * \note ALWAYS use this index if you need to store and identifier to this
102 * instance which you might need to retrieve at some later date.
103 *
104 * \warning DO NOT STORE the QtObserved...:ptr directly. This will possibly
105 * prevent their eventual destruction. Only store the ObservedValue_Index_t
106 * as means to obtain the ptr from the QtObservedInstanceBoard.
107 *
108 * \return returns a unique and permanent index that can be used to retrieve this
109 * instance from the QtObservedInstanceBoard as it must not be stored.
110 */
111 ObservedValue_Index_t getIndex() const;
112
113 /** Getter to bond's index pair contained in \a ObservedValues.
114 *
115 * \return bond's index pair
116 */
117 const bondId_t getBondIndex() const;
118
119 /** Getter to bond's degree contained in \a ObservedValues.
120 *
121 * \return bond's degree
122 */
123 const int& getBondDegree() const;
124
125 /** Getter to bond's left atom index contained in \a ObservedValues.
126 *
127 * \return bond's left atom index
128 */
129 const atomId_t& getLeftAtomIndex() const;
130
131 /** Getter to bond's left atom element contained in \a ObservedValues.
132 *
133 * \return bond's left atom element
134 */
135 const atomicNumber_t& getLeftAtomElement() const;
136
137 /** Getter to bond's right atom position contained in \a ObservedValues.
138 *
139 * \return bond's left atom position
140 */
141 const Vector& getLeftAtomPosition() const;
142
143 /** Getter to bond's right atom index contained in \a ObservedValues.
144 *
145 * \return bond's right atom index
146 */
147 const atomId_t& getRightAtomIndex() const;
148
149 /** Getter to bond's right atom element contained in \a ObservedValues.
150 *
151 * \return bond's right atom element
152 */
153 const atomicNumber_t& getRightAtomElement() const;
154
155 /** Getter to bond's right atom position contained in \a ObservedValues.
156 *
157 * \return bond's right atom position
158 */
159 const Vector& getRightAtomPosition() const;
160
161 /** Getter to bond's molecule index contained in \a ObservedValues.
162 *
163 * \return bond's molecule index
164 */
165 const moleculeId_t getMoleculeIndex() const;
166
167 //!> typedef for internal observable counter maps
168 typedef std::map<Observable * const, unsigned int> ObservableCount_t;
169
170signals:
171
172 void indexChanged(bondId_t, bondId_t);
173 void degreeChanged();
174 void leftAtomIndexChanged(atomId_t, atomId_t);
175 void leftAtomElementChanged();
176 void leftAtomPositionChanged();
177 void rightAtomIndexChanged(atomId_t, atomId_t);
178 void rightAtomElementChanged();
179 void rightAtomPositionChanged();
180 void moleculeIndexChanged(moleculeId_t, moleculeId_t);
181 void bondRemoved();
182
183private slots:
184
185 void leftAtomIndexChanges(atomId_t, atomId_t);
186 void rightAtomIndexChanges(atomId_t, atomId_t);
187 void moleculeIndexChanges(moleculeId_t, moleculeId_t);
188
189private:
190 void activateObserver();
191 void deactivateObserver();
192
193 static const atom * const getAtomConst(const atomId_t _id);
194 static atom * const getAtom(const atomId_t _id);
195
196private:
197 static int updateDegree(const bond &_bond);
198
199 //!> enumeration of observed values to match with entries in ObservedValues
200 enum ObservedTypes {
201 //!> contains the current bond degree
202 BondDegree,
203 //!> gives the size of the enumeration
204 MAX_ObservedTypes
205 };
206
207 /** Initializes all \a ObservedValues entries.
208 *
209 * \param _ObservedValues vector of ObservedValue to be filled
210 * \param _id bond id
211 * \param _bondref reference to bond
212 * \param _bondsubjectKilled ref to function to call on subjectKilled() from bond
213 */
214 void initObservedValues(
215 ObservedValues_t &_ObservedValues,
216 const bondId_t _id,
217 const bond::ptr _bondref,
218 const boost::function<void()> &_bondsubjectKilled);
219
220 /** Destroys all \a ObservedValues entries.
221 *
222 * \param _ObservedValues vector of ObservedValue to be destroyed
223 */
224 static void destroyObservedValues(
225 std::vector<boost::any> &_ObservedValues);
226
227 /** Function is called by InstanceBoard to inform about its destruction.
228 *
229 * \note callbacks must not be used after this
230 */
231 void noteBoardIsGone()
232 { BoardIsGone = true; }
233
234 /** Counts the number of subject killed received from the observed values.
235 *
236 * \param _id id to check against ours
237 * \param _counter counter to decrease
238 */
239 void countValuesSubjectKilled(ObservedValue_Index_t _id, unsigned int &_counter);
240
241 //!> counts how many ObservedValues have already been subjectKilled() for a given observable
242 mutable ObservableCount_t subjectKilledCount;
243
244 /** Helper function to check that all subjectKilled have been received for both
245 * this instance and all its internal observed values.
246 *
247 * \param _id id to check against ours
248 */
249 void checkForRemoval(ObservedValue_Index_t _id);
250
251private:
252
253 //!> list of channels when index needs to update
254 static const Observable::channels_t BondDegreeChannels;
255
256 //!> we get multiple subjectKilled(), count and call callback() only on last
257 const ObservableCount_t AllsignedOnChannels;
258 ObservableCount_t signedOffChannels;
259
260 //!> the Observable we are signed on, also indicates whether we are sign on (not NULL)
261 const Observable *bondowner;
262
263private:
264
265 /** Internal setter for the weak shared_ptr instance that we sometimes
266 * need to convert the ref to this instance into an shared ptr instance that
267 * is safe to hand around.
268 *
269 * \param _selfref ref to shared ptr instance that is internally stored
270 */
271 void setSelfRef(const weak_ptr &_selfref)
272 { const_cast<weak_ptr &>(selfref) = _selfref; }
273
274 //!> reference to this instance wrapped in a shared ptr for handing around
275 const weak_ptr selfref;
276
277public:
278
279 /** Getter for this instance safely wrapped in a shared ptr instance for
280 * handing arount.
281 *
282 * \return shared ptr of this instance
283 */
284 ptr getRef() const
285 { return ptr(selfref); }
286
287private:
288 //!> contains still the old id after the index of the bond changed
289 bondId_t oldbondId;
290
291 //!> observed left atom of bond for position, element, ...
292 const QtObservedAtom::ptr leftatom;
293
294 //!> observed right atom of bond for position, element, ...
295 const QtObservedAtom::ptr rightatom;
296
297 //!> contains still the old leftatom id after the index of the bond changed
298 atomId_t oldleftatomId;
299
300 //!> contains still the old rightatom id after the index of the bond changed
301 atomId_t oldrightatomId;
302
303 //!> contains still the old molecule id after the index of the bond changed
304 moleculeId_t oldmoleculeId;
305
306 //!> reference to InstanceBoard for callbacks on subjectKilled()
307 QtObservedInstanceBoard & board;
308
309 //!> is board still alive or not, impacts callbacks
310 bool BoardIsGone;
311
312 //!> internal reference to ObservedValues held by QtObservedInstanceBoard
313 ObservedValues_t ObservedValues;
314};
315
316
317#endif /* QTOBSERVEDBOND_HPP_ */
Note: See TracBrowser for help on using the repository browser.