source: src/builder_init.cpp@ c9bc2b7

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 c9bc2b7 was c9bc2b7, checked in by Frederik Heber <heber@…>, 14 years ago

Bigger rewrite of RandomNumbers ... due to cloning of prototypes.

  • in order to copy the prototypes and not use the original instance, we have implemented a new pattern called "Creator" that wraps a templated class in a creation interface class such that this abstract class can instaniate the particular types (see here http://stackoverflow.com/questions/3506026/c-clone-abstract-base-class-without-meddling-with-derived). This is also wrapped up in ..._Creator.hpp files.
  • meanwhile we also tried to have factories for Engine and Distribution but this failed due to boost::variate_operator<> having to know the particular types of engine and distribution. One could go forth with some cast's but this is very unclean and not what we want. ... Downside is that we can't set global options for engines or distributions as of now.
  • For the moment Engine- and DistributionFactory both have a prototype table, i.e. the same wrapped ones as above, but they are not used for the GeneratorFactory.
  • Property mode set to 100644
File size: 6.7 KB
Line 
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 * builder_init.cpp
10 *
11 * Created on: Dec 15, 2010
12 * Author: heber
13 */
14
15// include config.h
16#ifdef HAVE_CONFIG_H
17#include <config.h>
18#endif
19
20#include "CodePatterns/MemDebug.hpp"
21
22#include "bondgraph.hpp"
23#include "config.hpp"
24#include "CodePatterns/Log.hpp"
25#include "molecule.hpp"
26#include "periodentafel.hpp"
27#include "tesselationhelpers.hpp"
28#include "UIElements/UIFactory.hpp"
29#include "UIElements/Menu/MenuDescription.hpp"
30#include "UIElements/TextUI/TextUIFactory.hpp"
31#include "UIElements/CommandLineUI/CommandLineUIFactory.hpp"
32#include "UIElements/CommandLineUI/CommandLineParser.hpp"
33#ifdef USE_GUI_QT
34#include "UIElements/Qt4/QtUIFactory.hpp"
35#endif
36#include "UIElements/MainWindow.hpp"
37#include "UIElements/Dialog.hpp"
38//#include "Menu/ActionMenuItem.hpp"
39#include "CodePatterns/Verbose.hpp"
40#include "World.hpp"
41
42#include "Actions/ActionRegistry.hpp"
43#include "Actions/ActionHistory.hpp"
44
45#include "RandomNumbers/RandomNumberGeneratorFactory.hpp"
46
47#include "Parser/ChangeTracker.hpp"
48#include "Parser/FormatParserStorage.hpp"
49
50#include "UIElements/UIFactory.hpp"
51#include "UIElements/TextUI/TextUIFactory.hpp"
52#include "UIElements/CommandLineUI/CommandLineUIFactory.hpp"
53#include "UIElements/MainWindow.hpp"
54#include "UIElements/Dialog.hpp"
55
56#include "version.h"
57
58#include "builder_init.hpp"
59
60/** Print some initial information output the program.
61 *
62 */
63void ProgramHeader()
64{
65 // print version check and copyright notice
66 cout << MOLECUILDERVERSION << endl;
67 cout << "MoleCuilder comes with ABSOLUTELY NO WARRANTY; for details type" << endl;
68 cout << "`molecuilder --warranty'." << endl;
69 cout << "`MoleCuilder - to create and alter molecular systems." << endl;
70 cout << "Copyright (C) 2010 University Bonn. All rights reserved." << endl;
71 cout << endl;
72}
73
74/** General stuff to intialize before UI.
75 *
76 */
77void initGeneral()
78{
79 // while we are non interactive, we want to abort from asserts
80 ASSERT_DO(Assert::Abort);
81 ASSERT_HOOK(dumpMemory);
82
83 ProgramHeader();
84
85 setVerbosity(1);
86 // need to init the history before any action is created
87 ActionHistory::init();
88
89 // from this moment on, we need to be sure to deeinitialize in the correct order
90 // this is handled by the cleanup function
91 atexit(cleanUp);
92}
93
94/** Initialize specific UIFactory.
95 *
96 * @param argc argument count
97 * @param argv argument array
98 */
99void initUI(int argc, char **argv)
100{
101 std::string BondGraphFileName("\n");
102 // Parse command line options and if present create respective UI
103 // construct bond graph
104 if (World::getInstance().getConfig()->BG == NULL) {
105 World::getInstance().getConfig()->BG = new BondGraph(World::getInstance().getConfig()->GetIsAngstroem());
106 if (boost::filesystem::exists(BondGraphFileName)) {
107 if (World::getInstance().getConfig()->BG->LoadBondLengthTable(BondGraphFileName)) {
108 DoLog(0) && (Log() << Verbose(0) << "Bond length table loaded successfully." << endl);
109 } else {
110 DoeLog(1) && (eLog()<< Verbose(1) << "Bond length table loading failed." << endl);
111 }
112 }
113 }
114 // handle remaining arguments by CommandLineParser
115 if (argc>1) {
116 DoLog(0) && (Log() << Verbose(0) << "Setting UI to CommandLine." << endl);
117 CommandLineParser::getInstance().InitializeCommandArguments();
118 CommandLineParser::getInstance().Run(argc,argv);
119 UIFactory::registerFactory(new CommandLineUIFactory::description());
120 UIFactory::makeUserInterface("CommandLine");
121 } else {
122 // In the interactive mode, we can leave the user the choice in case of error
123 ASSERT_DO(Assert::Ask);
124 #ifdef USE_GUI_QT
125 DoLog(0) && (Log() << Verbose(0) << "Setting UI to Qt4." << endl);
126 UIFactory::registerFactory(new QtUIFactory::description());
127 UIFactory::makeUserInterface("Qt4");
128 #else
129 DoLog(0) && (Log() << Verbose(0) << "Setting UI to Text." << endl);
130 cout << MOLECUILDERVERSION << endl;
131 UIFactory::registerFactory(new TextUIFactory::description());
132 UIFactory::makeUserInterface("Text");
133 #endif
134 }
135}
136
137/** Create MainWindow and displays.
138 * I.e. here all the Actions are parsed and done.
139 */
140void doUI()
141{
142 MainWindow *mainWindow = UIFactory::getInstance().makeMainWindow();
143 mainWindow->display();
144 delete mainWindow;
145}
146
147
148/** In this function all dynamicly allocated member variables to static/global
149 * variables are added to the ignore list of Memory/MemDebug.
150 *
151 * Use this to prevent their listing in the Memory::getState() at the end of the
152 * program. Check with valgrind that truely no memory leak occurs!
153 */
154void AddStaticEntitiestoIgnoreList()
155{
156 // zeroVec and unitVec are global variables (on the stack) but vectorContent
157 // within is situated on the heap and has to be ignored
158 Memory::ignore(zeroVec.get());
159 Memory::ignore(unitVec[0].get());
160 Memory::ignore(unitVec[1].get());
161 Memory::ignore(unitVec[2].get());
162}
163
164/** Cleans all singleton instances in an orderly fashion.
165 * C++ does not guarantee any specific sequence of removal of single instances
166 * which have static/global variables. Some singletons depend on others hence we
167 * acertain a specific ordering here, which is is used via the atexit() hook.
168 */
169void cleanUp()
170{
171 RandomNumberDistributionFactory::purgeInstance();
172 RandomNumberEngineFactory::purgeInstance();
173 RandomNumberGeneratorFactory::purgeInstance();
174 FormatParserStorage::purgeInstance();
175 ChangeTracker::purgeInstance();
176 World::purgeInstance();
177 MenuDescription::purgeInstance();
178 UIFactory::purgeInstance();
179 ValueStorage::purgeInstance();
180 CommandLineParser::purgeInstance();
181 ActionRegistry::purgeInstance();
182 OptionRegistry::purgeInstance();
183 ActionHistory::purgeInstance();
184 // we have to remove these two static as otherwise their boost::shared_ptrs are still present
185 Action::removeStaticStateEntities();
186 // put some static variables' dynamic contents on the Memory::ignore map to avoid their
187 // admonishing lateron
188 AddStaticEntitiestoIgnoreList();
189 logger::purgeInstance();
190 errorLogger::purgeInstance();
191#ifdef LOG_OBSERVER
192 cout << observerLog().getLog();
193#endif
194 Memory::getState();
195}
196
197/** Dump current memory chunks.
198 *
199 */
200void dumpMemory()
201{
202 ofstream ost("molecuilder.memdump");
203 Memory::dumpMemory(ost);
204}
205
206/** Save the current World to output files and exit.
207 *
208 * @return retrieved from World::getExitFlag()
209 */
210int saveAll()
211{
212 int test[500000];
213 for (size_t i=0;i<500000;++i) {
214 test[i] = (int)i;
215 }
216 FormatParserStorage::getInstance().SaveAll();
217 ChangeTracker::getInstance().saveStatus();
218
219 int ExitFlag = World::getInstance().getExitFlag();
220 return (ExitFlag == 1 ? 0 : ExitFlag);
221}
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