1 | /*
|
---|
2 | * Project: MoleCuilder
|
---|
3 | * Description: creates and alters molecular systems
|
---|
4 | * Copyright (C) 2010 University of Bonn. All rights reserved.
|
---|
5 | * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
|
---|
6 | */
|
---|
7 |
|
---|
8 | /**
|
---|
9 | * \file qt-gui.dox
|
---|
10 | *
|
---|
11 | * Created on: Jan 5, 2012
|
---|
12 | * Author: heber
|
---|
13 | */
|
---|
14 |
|
---|
15 | /**
|
---|
16 | * \page qt-gui Qt GUI
|
---|
17 | *
|
---|
18 | * The Qt GUI is the most advanced interface and thus the most complex.
|
---|
19 | *
|
---|
20 | * In the following we want to explain some of the details that are involved.
|
---|
21 | *
|
---|
22 | * \section qt-gui-general General Concepts
|
---|
23 | *
|
---|
24 | * Let us first discuss about the general concepts.
|
---|
25 | *
|
---|
26 | * MoleCuilder is about atoms, bonds and the molecules made up by them. But
|
---|
27 | * there is more: There are fragments, potentials, shapes, and so on.
|
---|
28 | *
|
---|
29 | * In the Qt GUI all of these are displayed in certain areas of the screen
|
---|
30 | * and also in a certain manner:
|
---|
31 | * -# the 3D view represents a three-dimensional representation of all atoms,
|
---|
32 | * and their bonds or possibly the molecules they form alone. Also the
|
---|
33 | * bounding box is shown and all selected shapes. Atoms or molecules can
|
---|
34 | * be selected by clicking. The view can be manipulated through rotation
|
---|
35 | * and translation.
|
---|
36 | * -# an element list shows all available elements of the period table.
|
---|
37 | * -# a molecule list shows all present molecules sorted by their formula.
|
---|
38 | * -# a fragment list shows all fragments with their energies and contributions
|
---|
39 | * -# a potential list shows all currently instantiated potentials and
|
---|
40 | * gives a 2D plot.
|
---|
41 | * -# a shape list displays all currently available shapes, allows to select
|
---|
42 | * them and buttons allow to combine them via boolean operation.
|
---|
43 | * -# an info box informs about the current atom/molecule the mouse pointer
|
---|
44 | * is hovering over.
|
---|
45 | *
|
---|
46 | * So, there are many objects that need to be filled with information and
|
---|
47 | * they need to access the World and other singletons in order to obtain
|
---|
48 | * this information.
|
---|
49 | *
|
---|
50 | * One major obstacle, or rather THE major obstacle, is that Qt is threaded,
|
---|
51 | * i.e. the Actions are processed in one thread and the Gui does its event
|
---|
52 | * processing in another one. Qt's Signal/Slot system is handled via this
|
---|
53 | * event system, i.e. a signal launched by one thread may be handled by
|
---|
54 | * the slot function in another thread. The Observer/Observable system
|
---|
55 | * of the CodePatterns which we used internally/outside Qt's scope does
|
---|
56 | * not do this.
|
---|
57 | *
|
---|
58 | * Also, signals may get delayed. This can happen either deliberately, e.g.
|
---|
59 | * there is a QTimer that only updates an object in regular intervals, or
|
---|
60 | * because of asynchronous threads. Elsewhen, the slot callback for a
|
---|
61 | * certain signal is called directly. For all of these cases we have to
|
---|
62 | * accommodate. This is especially problematic with the instantiation and
|
---|
63 | * destruction of objects.
|
---|
64 | *
|
---|
65 | * A clarifying example: Imagine an atom is constructed, the AtomObserver
|
---|
66 | * notifies about it, but the information is not processed immediately.
|
---|
67 | * Shortly after, the atom is destroyed again before its representation is
|
---|
68 | * instantiated in the GUI. Afterwards the GUI attempts to instantiate it
|
---|
69 | * but can not longer access the atom for its position and element.
|
---|
70 | *
|
---|
71 | * The only possible way out is to duplicate information. This is the usual
|
---|
72 | * way how to deal with environments with multiple threads. I.e. all the
|
---|
73 | * information that the GUI representants of information inside the World
|
---|
74 | * needs to be doubled such that when the original information is destroyed
|
---|
75 | * the representant can still be accessed as long as needed.
|
---|
76 | *
|
---|
77 | * \subsection qt-gui-general-observedvalue Observed Value
|
---|
78 | *
|
---|
79 | * These representants are called \a ObservedValue in CodePatterns and they
|
---|
80 | * are used everywhere in the Qt Gui.
|
---|
81 | *
|
---|
82 | * They contain an internal information, e.g. a boolean, a Vector or even
|
---|
83 | * a complex structure such as a Tesselation. They require an updater
|
---|
84 | * function to obtain the derived information from the original source. And
|
---|
85 | * they signOn to the source in order to be notified either generally on
|
---|
86 | * updates or for specific channels only.
|
---|
87 | *
|
---|
88 | * The ObservedValue will automatically and immediately update its internal
|
---|
89 | * representation of the derived information by calling the updater function
|
---|
90 | * as soon as it has been informed about the update. Hence, the internal
|
---|
91 | * information is always up-to-date and lives beyond the scope of the
|
---|
92 | * source of the information until its own destruction. As updates are
|
---|
93 | * processed immediately, this pattern only makes sense for "small" pieces
|
---|
94 | * of information, i.e. when the updater function is very light-weight and
|
---|
95 | * does not do much in terms of using computing resources.
|
---|
96 | *
|
---|
97 | * Note that there is another concept that is opposite to the observed value,
|
---|
98 | * namely the Cacheable. This pattern will update itself only when requested,
|
---|
99 | * referred to as "lazy evaluation". Hence, this pattern is used for "large"
|
---|
100 | * pieces of information that require more computing resources within the
|
---|
101 | * updater. Also, the Cacheable's information can only be obtained as long
|
---|
102 | * as the source of information is still alive.
|
---|
103 | *
|
---|
104 | * Both concepts can be used in threaded environments as mutexed are used to
|
---|
105 | * protect read and write accesses.
|
---|
106 | *
|
---|
107 | * \subsection qt-gui-general-signalslot Observer/Observable and Signal/Slot
|
---|
108 | *
|
---|
109 | * In the following we refer to Observer/Observable as "O/O" and to Signal/Slot
|
---|
110 | * as "S/S".
|
---|
111 | *
|
---|
112 | * One thing we need to do is to translate between update() or
|
---|
113 | * recieveNotification() calls from an Observable and subsequent signal/slot
|
---|
114 | * calls. The general idea is to use these ObservedValues as translation
|
---|
115 | * points for small pieces of information and Cacheables for larger pieces.
|
---|
116 | *
|
---|
117 | * However, we need more of these translation points:
|
---|
118 | * -# GLWorldView checks for
|
---|
119 | * -# World's MoleculeInserted
|
---|
120 | * -# World's SelectionChanged
|
---|
121 | * -# WorldTime's TimeChanged
|
---|
122 | * -# each molecule's AtomInserted and AtomRemoved
|
---|
123 | * -# AtomObservable's AtomChanged.
|
---|
124 | * -# ShapeRegistry's ShapedAdded, ShapeRemoved, and SelectionChanged
|
---|
125 | * -# GLMoleculeObject_molecule checks for
|
---|
126 | * -# molecule's AtomInserted, AtomRemoved, AtomMoved, IndexChanged
|
---|
127 | * -# World's SelectionChanged
|
---|
128 | *
|
---|
129 | * \section qt-gui-qt3d Qt3D and the way to get atoms and bonds displayed
|
---|
130 | *
|
---|
131 | * By far the most difficult component of the Qt GUI is the 3D view. So,
|
---|
132 | * let us explain it in detail.
|
---|
133 | *
|
---|
134 | * The general widget making up the view is called \a GLWorldView. It contains
|
---|
135 | * the GLWorldScene (i.e. all atoms, bonds, molecules, and shapes). Also
|
---|
136 | * the "dreibein" and the domain. It processes key presses and mouse events
|
---|
137 | * to manipulate the view. And it also serves as the translator O/O to S/S
|
---|
138 | * system.
|
---|
139 | *
|
---|
140 | * The GLWorldScene contains the actual nodes of the molecular system, i.e.
|
---|
141 | * the atoms, bonds, molecules, and shapes. All of these are derived from
|
---|
142 | * GLMoleculeObject and have their parent to the instance of the GLWorldScene
|
---|
143 | * which goes through its list of children and to call draw() on them.
|
---|
144 | *
|
---|
145 | * The bottom-most structure is GLMoleculeObject_atom displaying a sphere
|
---|
146 | * of an element-specific color at the atom's position. The atom relies
|
---|
147 | * on its representants to be contain all required information but it
|
---|
148 | * is also signOn() to the atom itself whose O/O are translated to S/S
|
---|
149 | * for processing whenever desired.
|
---|
150 | *
|
---|
151 | * Next comes the GLMoleculeObject_bond which displays a cylinder between
|
---|
152 | * two atoms. Actual, a true bond consists of two of these objects. If the
|
---|
153 | * bond is between heterogeneous atoms each half will be displayed in the
|
---|
154 | * color of the closer atom. These bond objects are not associated with
|
---|
155 | * the atoms directly as the are linked to two atoms at the same time. They
|
---|
156 | * rely on ObservedValues for position and element of either atom and for
|
---|
157 | * the degree of the bond itself.
|
---|
158 | *
|
---|
159 | * Parallel to these are GLMoleculeObject_shape which display the surface
|
---|
160 | * of a selected shape. A shape in general does not change after instantation,
|
---|
161 | * hence the shape lives with the information it gets on instantiation till
|
---|
162 | * it dies.
|
---|
163 | *
|
---|
164 | * Finally, the GLMoleculeObject_molecule owns both atoms and bonds. This
|
---|
165 | * allows for switching the view between the classical ball-and-stick model
|
---|
166 | * and the tesselated surface of the molecule. The latter uses a lot less
|
---|
167 | * triangles and thus is faster. Also, it is especially suited for large
|
---|
168 | * molecules. The molecule also needs ObservedValues for its bounding box
|
---|
169 | * (used to show when it's selected), the index, the selection status,
|
---|
170 | * and the list of atom ids. As Cacheable we use the tesselation structure.
|
---|
171 | *
|
---|
172 | * \section qt-gui-cases Sample cases
|
---|
173 | *
|
---|
174 | * Let us discuss some cases and how the different instances interact.
|
---|
175 | *
|
---|
176 | * \section qt-gui-cases-start Start
|
---|
177 | *
|
---|
178 | * When molecuilder is started, several singletons such as the World and
|
---|
179 | * others are instantiated. No atoms are yet present, no bonds, no molecules.
|
---|
180 | * Hence, nothing to display yet.
|
---|
181 | *
|
---|
182 | * Before launching any Action the ActionQueue is forced to wait till the
|
---|
183 | * GUI is finished instantiating. This is to ensure that GLWorldView and
|
---|
184 | * others are in place to receive signals from the O/O system.
|
---|
185 | *
|
---|
186 | * When a molecule is loaded, the instantiation of a GLMoleculeObject_molecule
|
---|
187 | * does not happen immediately. Hence, GLWorldView listens to the World's
|
---|
188 | * MoleculeInserted. On receiving it, it also signOn()s to the molecule
|
---|
189 | * to get its subjectKilled(). It translates then these and also all
|
---|
190 | * AtomInserted and AtomRemoved to the S/S system as moleculeInserted,
|
---|
191 | * moleculeRemoved and atomInserted/atomRemoved respectively, which are
|
---|
192 | * processed by the GLWorldScene.
|
---|
193 | *
|
---|
194 | * The GLWorldScene records any atomInserted/atomRemoved until the molecule
|
---|
195 | * has been instantiated. On instantiation all recorded events are played.
|
---|
196 | * This is to ensure that there is no overlap in instantiation and signOn()
|
---|
197 | * to the molecule. If we would simply get all atoms which are present
|
---|
198 | * on processing the molecule's instantiation we might stumble over a signal
|
---|
199 | * of a molecule of a just added atom. This occurs frequently as both
|
---|
200 | * are very much correlated.
|
---|
201 | *
|
---|
202 | * GLWorldView keep track of all ObservedMolecules. And GLWorldScene keeps
|
---|
203 | * track of all shapes and molecules in the scene. Each
|
---|
204 | * GLMoleculeObject_molecule in turn keeps track of all atoms and bonds in
|
---|
205 | * its part of the scene.
|
---|
206 | *
|
---|
207 | * \section QtElementList
|
---|
208 | *
|
---|
209 | * Lists for each element how often it occurs in the world. Selecting an entry
|
---|
210 | * calls SelectionAtomByElementAction to select all atoms of that particular
|
---|
211 | * element.
|
---|
212 | *
|
---|
213 | * Initially, it fills itself by looking at all elements in the World's
|
---|
214 | * periodentafel. It also listens to AtomObserver's ElementChanged to know
|
---|
215 | * when to update a certain element in its list. By using an internal list
|
---|
216 | * for each atom's element, it can update each element's occurrence.
|
---|
217 | *
|
---|
218 | * \section QtMoleculeList
|
---|
219 | *
|
---|
220 | * Lists all the molecules currently in the world grouped by their formula.
|
---|
221 | * Selecting an entry calls the SelectionMoleculeByIdAction.
|
---|
222 | *
|
---|
223 | * The QtMoleculeList is also a rather complex beast. It is a tree of
|
---|
224 | * rows and each row consists of a number of elements. There are two
|
---|
225 | * levels, the group level where the common formula for all molecules
|
---|
226 | * is given, and the molecule level where are molecules of this specific
|
---|
227 | * formula are summarized.
|
---|
228 | *
|
---|
229 | * The group items are QStandardItems. Sadly, they are not derived from
|
---|
230 | * QObject and hence do not use the S/S system. The group items are
|
---|
231 | * directly controlled by the QtMoleculeList.
|
---|
232 | *
|
---|
233 | * However, the molecule items are different. They are derived from
|
---|
234 | * QtMoleculeList and use an ObservedValue internally to contain an always
|
---|
235 | * valid copy of the required information. They inform the QtMoleculeList on
|
---|
236 | * updates via a callback (as QStandardItem, from which they are also derived,
|
---|
237 | * does not use the S/S system). The callback takes care of then also updating
|
---|
238 | * the group items and possibly moving the molecule items around, e.g. if
|
---|
239 | * their formula has changed they suddenly belong to another group.
|
---|
240 | *
|
---|
241 | * All items are instantiated by the QtMoleculeItemFactory.
|
---|
242 | *
|
---|
243 | * QtMoleculeList uses an internal QTimer to only update itself at regular
|
---|
244 | * intervals. Hence, updates are processed rather lazily. We keep lists
|
---|
245 | * of changes, separated for group and molecule items. And these are processed
|
---|
246 | * one after the other at the intervals dictated by the QTimer in
|
---|
247 | * updateItemStates().
|
---|
248 | *
|
---|
249 | * \section QtShapeController
|
---|
250 | *
|
---|
251 | * This is the interface for the ShapeRegistry. It lists all the shapes in the
|
---|
252 | * registry and lets the user select them. It also features buttons to call
|
---|
253 | * actions creating and manipulating the selected shapes.
|
---|
254 | *
|
---|
255 | * As an Observer it handles the following messages from ShapeRegistry:
|
---|
256 | * - ShapeRegistry::ShapeInserted
|
---|
257 | * - ShapeRegistry::ShapeRemoved
|
---|
258 | * - ShapeRegistry::SelectionChanged
|
---|
259 | *
|
---|
260 | * \section QtInfoBox
|
---|
261 | *
|
---|
262 | * Shows information about the atom and molecule the cursor is currently hovering
|
---|
263 | * over inside the GLWorldView.
|
---|
264 | *
|
---|
265 | * GLWorldView emits hoverChanged signals (via QT's signal slot mechanism) which
|
---|
266 | * the QtInfoBox receives. QtInfoBox then creates its info pages for the atom
|
---|
267 | * being transmitted as the signal's parameter.
|
---|
268 | *
|
---|
269 | * The info pages are Observers for the atom/molecule. When recieving subjectKilled
|
---|
270 | * they automatically clear the info box.
|
---|
271 | *
|
---|
272 | * \date 2015-07-15
|
---|
273 | */
|
---|