source: src/UIElements/Qt4/InstanceBoard/QtObservedMolecule.hpp@ 3b9aa1

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 3b9aa1 was 3b9aa1, checked in by Frederik Heber <heber@…>, 9 years ago

FIX: All ObservedValue getters now return const references.

  • this should avoid some unnecessary copying.
  • Property mode set to 100644
File size: 7.7 KB
Line 
1/*
2 * QtObservedMolecule.hpp
3 *
4 * Created on: Oct 28, 2015
5 * Author: heber
6 */
7
8
9#ifndef QTOBSERVEDMOLECULE_HPP_
10#define QTOBSERVEDMOLECULE_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 "molecule.hpp"
28#include "UIElements/Qt4/InstanceBoard/ObservedValue_types.hpp"
29#include "UIElements/Qt4/InstanceBoard/ObservedValuesContainer.hpp"
30#include "types.hpp"
31
32class QtObservedInstanceBoard;
33
34/** This instance is the ObservedValue representation of a World's molecule.
35 *
36 * Due to the signal/slot mechanism and its delays, lifetime of objects in the
37 * World and their QtGui representation cannot directly be related (without
38 * slowing down Actions just for having the representation up to speed).
39 * Hence, the required information for displaying and representing these
40 * objects must be contained in an extra instance.
41 *
42 * This is the instance for information about a particular molecule.
43 */
44class QtObservedMolecule : public QWidget, public Observer
45{
46 Q_OBJECT
47
48public:
49
50 //!> typedef for instance wrapped in shared ptr
51 typedef boost::shared_ptr<QtObservedMolecule> ptr;
52
53private:
54 //!> ObservedValuesContainer needs to access private cstor and dstor
55 friend class ObservedValuesContainer<QtObservedMolecule, moleculeId_t>;
56 //!> QtObservedInstanceBoard needs to access private cstor and dstor
57 friend class QtObservedInstanceBoard;
58
59 /** Cstor of QtObservedMolecule.
60 *
61 * \param _ObservedValues ref to set of observed values for this instance
62 * \param _board ref to InstanceBoard for callbacks on occasion of subjectKilled()
63 * \param _parent Qt parent to automatically destroy when parent is destroyed
64 */
65 QtObservedMolecule(
66 const ObservedValues_t &_ObservedValues,
67 QtObservedInstanceBoard &_board,
68 QWidget * _parent=0);
69
70public:
71
72 /** Dstor of QtObservedMolecule.
73 *
74 */
75 ~QtObservedMolecule();
76
77 // Observer functions
78 void update(Observable *publisher);
79 void subjectKilled(Observable *publisher);
80 void recieveNotification(Observable *publisher, Notification_ptr notification);
81
82 /** Getter to molecule atom count contained in \a ObservedValues.
83 *
84 * \return molecule's atom count
85 */
86 const int& getAtomCount() const;
87
88 /** Getter to molecule bond count contained in \a ObservedValues.
89 *
90 * \return molecule's bond count
91 */
92 const int& getBondCount() const;
93
94 /** Getter to molecule center contained in \a ObservedValues.
95 *
96 * \return molecule's center
97 */
98 const Vector& getMolCenter() const;
99
100 /** Getter to molecule index contained in \a ObservedValues.
101 *
102 * \return molecule's index
103 */
104 const moleculeId_t& getMolIndex() const;
105
106 /** Getter to molecule name contained in \a ObservedValues.
107 *
108 * \return molecule's name
109 */
110 const std::string& getMolName() const;
111
112 /** Getter to molecule formula contained in \a ObservedValues.
113 *
114 * \return molecule's formula
115 */
116 const std::string& getMolFormula() const;
117
118 /** Getter to molecule non-hydrogen atom count contained in \a ObservedValues.
119 *
120 * \return molecule's non-hydrogen atom count
121 */
122 const int& getNonHydrogenCount() const;
123
124 /** Getter to molecule's bounding box contained in \a ObservedValues.
125 *
126 * \return molecule's bounding box
127 */
128 const molecule::BoundingBoxInfo& getBoundingBox() const;
129
130 static const molecule * const getMolecule(const moleculeId_t _id);
131
132signals:
133 void atomcountChanged();
134 void bondcountChanged();
135 void formulaChanged();
136 void indexChanged();
137 void nameChanged();
138 void nononhydrogenChanged();
139 void centerChanged();
140 void tesselationhullChanged();
141 void boundingboxChanged();
142 void atomInserted(const atomId_t);
143 void atomRemoved(const atomId_t);
144 void moleculeRemoved();
145
146private:
147
148 void activateObserver();
149 void deactivateObserver();
150
151private:
152 static int updateAtomCount(
153 const boost::function<const moleculeId_t ()> &_getMolIndex);
154 static int updateBondCount(
155 const boost::function<const moleculeId_t ()> &_getMolIndex);
156 static molecule::BoundingBoxInfo updateBoundingBox(
157 const boost::function<const moleculeId_t ()> &_getMolIndex);
158 static std::string updateFormulaString(
159 const boost::function<const moleculeId_t ()> &_getMolIndex);
160 static Vector updateCenter(
161 const boost::function<const moleculeId_t ()> &_getMolIndex);
162 static moleculeId_t updateIndex();
163 static std::string updateName(
164 const boost::function<const moleculeId_t ()> &_getMolIndex);
165 static int updateNonHydrogenCount(
166 const boost::function<const moleculeId_t ()> &_getMolIndex);
167
168 //!> list of channels when atom count needs to update
169 static const Observable::channels_t AtomCountChannels;
170 //!> list of channels when bond count needs to update
171 static const Observable::channels_t BondCountChannels;
172 //!> list of channels when bounding box needs to update
173 static const Observable::channels_t BoundingBoxChannels;
174 //!> list of channels when formula needs to update
175 static const Observable::channels_t FormulaStringChannels;
176 //!> list of channels when the center needs to update
177 static const Observable::channels_t CenterChannels;
178 //!> list of channels when the index needs to update
179 static const Observable::channels_t IndexChannels;
180 //!> list of channels when the name needs to update
181 static const Observable::channels_t NameChannels;
182 //!> list of channels when the name needs to update
183 static const Observable::channels_t NonHydrogenCountChannels;
184
185private:
186 /** Observed Values **/
187
188 //!> enumeration of observed values to match with entries in ObservedValues
189 enum ObservedTypes {
190 //!> contains the current molecule's atom count
191 AtomCount,
192 //!> contains the current molecule's number of bonds
193 BondCount,
194 //!> contains newest version of the bounding box on request
195 BoundingBox,
196 //!> contains the current molecule's formula
197 FormulaString,
198 //!> contains the current molecule's center
199 MolCenter,
200 //!> contains the current molecule index
201 MolIndex,
202 //!> contains the current molecule name
203 MolName,
204 //!> contains the current molecule's non-hydrogen atom count
205 NonHydrogenCount,
206 //!> gives the size of the enumeration
207 MAX_ObservedTypes
208 };
209
210 /** Initializes all \a _ObservedValues entries.
211 *
212 * \param _ObservedValues vector of ObservedValue to be filled
213 * \param _moid molecule id
214 * \param _molref reference to molecule
215 * \param _subjectKilled ref to function to call on subjectKilled()
216 */
217 static void initObservedValues(
218 ObservedValues_t &_ObservedValues,
219 const moleculeId_t _molid,
220 const molecule * const _molref,
221 const boost::function<void(const moleculeId_t)> &_subjectKilled);
222
223 /** Destroys all \a ObservedValues entries.
224 *
225 * \param _ObservedValues vector of ObservedValue to be destroyed
226 */
227 static void destroyObservedValues(
228 std::vector<boost::any> &_ObservedValues);
229
230 //!> counts how many ObservedValues have already been subjectKilled()
231 mutable size_t subjectKilledCount;
232
233private:
234
235 //!> we get multiple subjectKilled(), count and call callback() only on last
236 const unsigned int AllsignedOnChannels;
237 unsigned int signedOffChannels;
238
239 //!> the Observable we are signed on, also indicates whether we are sign on (not NULL)
240 const Observable *owner;
241
242private:
243
244 //!> reference to InstanceBoard for callbacks on subjectKilled()
245 QtObservedInstanceBoard & board;
246
247 //!> internal reference to ObservedValues held by QtObservedInstanceBoard
248 ObservedValues_t ObservedValues;
249};
250
251
252#endif /* QTOBSERVEDMOLECULE_HPP_ */
Note: See TracBrowser for help on using the repository browser.