source: src/UIElements/Qt4/InstanceBoard/QtObservedBond.hpp@ d48a16

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 d48a16 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: 10.3 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 "types.hpp"
31
32class atom;
33class molecule;
34class QtObservedInstanceBoard;
35class QtObservedMolecule;
36
37/** This instance is the ObservedValue representation of a World's bond.
38 *
39 * Due to the signal/slot mechanism and its delays, lifetime of objects in the
40 * World and their QtGui representation cannot directly be related (without
41 * slowing down Actions just for having the representation up to speed).
42 * Hence, the required information for displaying and representing these
43 * objects must be contained in an extra instance.
44 *
45 * This is the instance for information about a particular bond.
46 *
47 * Essentially, this is the interface between molecuilder's World (and a
48 * particular bond) and the QtGui part of the code.
49 */
50class QtObservedBond : public QWidget, public Observer
51{
52 Q_OBJECT
53
54public:
55 typedef std::pair<atomId_t, atomId_t> bondId_t;
56
57 //!> typedef for instance wrapped in shared ptr
58 typedef boost::shared_ptr<QtObservedBond> ptr;
59
60 //!> typedef for instance wrapped in weak shared ptr
61 typedef boost::weak_ptr<QtObservedBond> weak_ptr;
62
63private:
64 //!> ObservedValuesContainer needs to access private cstor and dstor
65 friend class ObservedValuesContainer<QtObservedBond, ObservedValue_Index_t>;
66 //!> QtObservedInstanceBoard needs to access private cstor and dstor
67 friend class QtObservedInstanceBoard;
68
69 /** Cstor of QtObservedBond.
70 *
71 * \param _id id of observed bond
72 * \param _bond ref to observed bond
73 * \param _board ref to InstanceBoard for callbacks on occasion of subjectKilled()
74 * \param _parent Qt parent to automatically destroy when parent is destroyed
75 */
76 QtObservedBond(
77 const bondId_t _id,
78 const bond::ptr _bond,
79 QtObservedInstanceBoard &_board,
80 QWidget * _parent=0);
81
82public:
83
84 /** Dstor of QtObservedBond.
85 *
86 */
87 ~QtObservedBond();
88
89 // Observer functions
90 void update(Observable *publisher);
91 void subjectKilled(Observable *publisher);
92 void recieveNotification(Observable *publisher, Notification_ptr notification);
93
94 /** Getter for a permanent and unique index of this instance.
95 *
96 * \note ALWAYS use this index if you need to store and identifier to this
97 * instance which you might need to retrieve at some later date.
98 *
99 * \warning DO NOT STORE the QtObserved...:ptr directly. This will possibly
100 * prevent their eventual destruction. Only store the ObservedValue_Index_t
101 * as means to obtain the ptr from the QtObservedInstanceBoard.
102 *
103 * \return returns a unique and permanent index that can be used to retrieve this
104 * instance from the QtObservedInstanceBoard as it must not be stored.
105 */
106 ObservedValue_Index_t getIndex() const;
107
108 /** Getter to bond's index pair contained in \a ObservedValues.
109 *
110 * \return bond's index pair
111 */
112 const bondId_t getBondIndex() const;
113
114 /** Getter to bond's degree contained in \a ObservedValues.
115 *
116 * \return bond's degree
117 */
118 const int& getBondDegree() const;
119
120 /** Getter to bond's left atom index contained in \a ObservedValues.
121 *
122 * \return bond's left atom index
123 */
124 const atomId_t& getLeftAtomIndex() const;
125
126 /** Getter to bond's left atom element contained in \a ObservedValues.
127 *
128 * \return bond's left atom element
129 */
130 const atomicNumber_t& getLeftAtomElement() const;
131
132 /** Getter to bond's right atom position contained in \a ObservedValues.
133 *
134 * \return bond's left atom position
135 */
136 const Vector& getLeftAtomPosition() const;
137
138 /** Getter to bond's right atom index contained in \a ObservedValues.
139 *
140 * \return bond's right atom index
141 */
142 const atomId_t& getRightAtomIndex() const;
143
144 /** Getter to bond's right atom element contained in \a ObservedValues.
145 *
146 * \return bond's right atom element
147 */
148 const atomicNumber_t& getRightAtomElement() const;
149
150 /** Getter to bond's right atom position contained in \a ObservedValues.
151 *
152 * \return bond's right atom position
153 */
154 const Vector& getRightAtomPosition() const;
155
156 /** Getter to bond's molecule index contained in \a ObservedValues.
157 *
158 * \return bond's molecule index
159 */
160 const moleculeId_t& getMoleculeIndex() const;
161
162 //!> typedef for internal observable counter maps
163 typedef std::map<Observable * const, unsigned int> ObservableCount_t;
164
165signals:
166
167 void indexChanged(bondId_t, bondId_t);
168 void degreeChanged();
169 void leftAtomIndexChanged(atomId_t, atomId_t);
170 void leftAtomElementChanged();
171 void leftAtomPositionChanged();
172 void rightAtomIndexChanged(atomId_t, atomId_t);
173 void rightAtomElementChanged();
174 void rightAtomPositionChanged();
175 void moleculeIndexChanged(moleculeId_t, moleculeId_t);
176 void bondRemoved();
177
178//private slots:
179
180private:
181 void activateObserver();
182 void deactivateObserver();
183
184 static const atom * const getAtomConst(const atomId_t _id);
185 static atom * const getAtom(const atomId_t _id);
186
187private:
188 static int updateDegree(const bond &_bond);
189 static atomId_t updateLeftAtomIndex(const atom &_atomref);
190 static atomicNumber_t updateLeftAtomElement(const atom &_atomref);
191 static Vector updateLeftAtomPosition(const atom &_atomref);
192 static atomId_t updateRightAtomIndex(const atom &_atomref);
193 static atomicNumber_t updateRightAtomElement(const atom &_atomref);
194 static Vector updateRightAtomPosition(const atom &_atomref);
195 static moleculeId_t updateMoleculeIndex(const molecule &_molref);
196
197 //!> enumeration of observed values to match with entries in ObservedValues
198 enum ObservedTypes {
199 //!> contains the current bond degree
200 BondDegree,
201 //!> contains the index of the left atom
202 leftAtomIndex,
203 //!> contains the position of the left atom
204 leftAtomPosition,
205 //!> contains the element of the left atom
206 leftAtomElement,
207 //!> contains the index of the right atom
208 rightAtomIndex,
209 //!> contains the position of the right atom
210 rightAtomPosition,
211 //!> contains the element of the right atom
212 rightAtomElement,
213 //!> contains the id of the molecule this bond is associated with
214 moleculeIndex,
215 //!> gives the size of the enumeration
216 MAX_ObservedTypes
217 };
218
219 /** Initializes all \a ObservedValues entries.
220 *
221 * \param _ObservedValues vector of ObservedValue to be filled
222 * \param _id bond id
223 * \param _bondref reference to bond
224 * \param _bondsubjectKilled ref to function to call on subjectKilled() from bond
225 * \param _leftatomsubjectKilled ref to function to call on subjectKilled() from leftatom
226 * \param _rightatomsubjectKilled ref to function to call on subjectKilled() from rightatom
227 * \param _moleculesubjectKilled ref to function to call on subjectKilled() from molecule
228 */
229 void initObservedValues(
230 ObservedValues_t &_ObservedValues,
231 const bondId_t _id,
232 const bond::ptr _bondref,
233 const boost::function<void()> &_bondsubjectKilled,
234 const boost::function<void()> &_leftatomsubjectKilled,
235 const boost::function<void()> &_rightatomsubjectKilled,
236 const boost::function<void()> &_moleculesubjectKilled);
237
238 /** Destroys all \a ObservedValues entries.
239 *
240 * \param _ObservedValues vector of ObservedValue to be destroyed
241 */
242 static void destroyObservedValues(
243 std::vector<boost::any> &_ObservedValues);
244
245 /** Function is called by InstanceBoard to inform about its destruction.
246 *
247 * \note callbacks must not be used after this
248 */
249 void noteBoardIsGone()
250 { BoardIsGone = true; }
251
252 /** Counts the number of subject killed received from the observed values.
253 *
254 * \param _id id to check against ours
255 * \param _counter counter to decrease
256 */
257 void countValuesSubjectKilled(ObservedValue_Index_t _id, unsigned int &_counter);
258
259 //!> counts how many ObservedValues have already been subjectKilled() for a given observable
260 mutable ObservableCount_t subjectKilledCount;
261
262 /** Helper function to check that all subjectKilled have been received for both
263 * this instance and all its internal observed values.
264 *
265 * \param _id id to check against ours
266 */
267 void checkForRemoval(ObservedValue_Index_t _id);
268
269private:
270
271 //!> list of channels when index needs to update
272 static const Observable::channels_t BondDegreeChannels;
273
274 //!> we get multiple subjectKilled(), count and call callback() only on last
275 const ObservableCount_t AllsignedOnChannels;
276 ObservableCount_t signedOffChannels;
277
278 //!> the Observable we are signed on, also indicates whether we are sign on (not NULL)
279 const Observable *bondowner;
280 const Observable *leftatomowner;
281 const Observable *rightatomowner;
282 const Observable *moleculeowner;
283
284private:
285
286 /** Internal setter for the weak shared_ptr instance that we sometimes
287 * need to convert the ref to this instance into an shared ptr instance that
288 * is safe to hand around.
289 *
290 * \param _selfref ref to shared ptr instance that is internally stored
291 */
292 void setSelfRef(const weak_ptr &_selfref)
293 { const_cast<weak_ptr &>(selfref) = _selfref; }
294
295 //!> reference to this instance wrapped in a shared ptr for handing around
296 const weak_ptr selfref;
297
298public:
299
300 /** Getter for this instance safely wrapped in a shared ptr instance for
301 * handing arount.
302 *
303 * \return shared ptr of this instance
304 */
305 ptr getRef() const
306 { return ptr(selfref); }
307
308private:
309 //!> contains still the old id after the index of the bond changed
310 bondId_t oldbondId;
311
312 //!> contains still the old id after the index of the left atom changed
313 atomId_t oldleftatomId;
314
315 //!> contains still the old id after the index of the right atom changed
316 atomId_t oldrightatomId;
317
318 //!> contains still the old id after the index of the molecule changed
319 moleculeId_t oldmoleculeId;
320
321 //!> reference to InstanceBoard for callbacks on subjectKilled()
322 QtObservedInstanceBoard & board;
323
324 //!> is board still alive or not, impacts callbacks
325 bool BoardIsGone;
326
327 //!> internal reference to ObservedValues held by QtObservedInstanceBoard
328 ObservedValues_t ObservedValues;
329};
330
331
332#endif /* QTOBSERVEDBOND_HPP_ */
Note: See TracBrowser for help on using the repository browser.