source: src/builder_init.cpp@ 1f91f4

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 1f91f4 was ad011c, checked in by Frederik Heber <heber@…>, 14 years ago

CodePatterns places all includes now in subfolder CodePatterns/.

  • change all includes accordingly.
  • this was necessary as Helpers and Patterns are not very distinctive names for include folders. Already now, we had a conflict between Helpers from CodePatterns and Helpers from this project.
  • changed compilation test in ax_codepatterns.m4 when changing CodePatterns includes.
  • Property mode set to 100644
File size: 6.5 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 "Parser/ChangeTracker.hpp"
46#include "Parser/FormatParserStorage.hpp"
47
48#include "UIElements/UIFactory.hpp"
49#include "UIElements/TextUI/TextUIFactory.hpp"
50#include "UIElements/CommandLineUI/CommandLineUIFactory.hpp"
51#include "UIElements/MainWindow.hpp"
52#include "UIElements/Dialog.hpp"
53
54#include "version.h"
55
56#include "builder_init.hpp"
57
58/** Print some initial information output the program.
59 *
60 */
61void ProgramHeader()
62{
63 // print version check and copyright notice
64 cout << MOLECUILDERVERSION << endl;
65 cout << "MoleCuilder comes with ABSOLUTELY NO WARRANTY; for details type" << endl;
66 cout << "`molecuilder --warranty'." << endl;
67 cout << "`MoleCuilder - to create and alter molecular systems." << endl;
68 cout << "Copyright (C) 2010 University Bonn. All rights reserved." << endl;
69 cout << endl;
70}
71
72/** General stuff to intialize before UI.
73 *
74 */
75void initGeneral()
76{
77 // while we are non interactive, we want to abort from asserts
78 ASSERT_DO(Assert::Abort);
79 ASSERT_HOOK(dumpMemory);
80
81 ProgramHeader();
82
83 setVerbosity(1);
84 // need to init the history before any action is created
85 ActionHistory::init();
86
87 // from this moment on, we need to be sure to deeinitialize in the correct order
88 // this is handled by the cleanup function
89 atexit(cleanUp);
90}
91
92/** Initialize specific UIFactory.
93 *
94 * @param argc argument count
95 * @param argv argument array
96 */
97void initUI(int argc, char **argv)
98{
99 std::string BondGraphFileName("\n");
100 // Parse command line options and if present create respective UI
101 // construct bond graph
102 if (World::getInstance().getConfig()->BG == NULL) {
103 World::getInstance().getConfig()->BG = new BondGraph(World::getInstance().getConfig()->GetIsAngstroem());
104 if (boost::filesystem::exists(BondGraphFileName)) {
105 if (World::getInstance().getConfig()->BG->LoadBondLengthTable(BondGraphFileName)) {
106 DoLog(0) && (Log() << Verbose(0) << "Bond length table loaded successfully." << endl);
107 } else {
108 DoeLog(1) && (eLog()<< Verbose(1) << "Bond length table loading failed." << endl);
109 }
110 }
111 }
112 // handle remaining arguments by CommandLineParser
113 if (argc>1) {
114 DoLog(0) && (Log() << Verbose(0) << "Setting UI to CommandLine." << endl);
115 CommandLineParser::getInstance().InitializeCommandArguments();
116 CommandLineParser::getInstance().Run(argc,argv);
117 UIFactory::registerFactory(new CommandLineUIFactory::description());
118 UIFactory::makeUserInterface("CommandLine");
119 } else {
120 // In the interactive mode, we can leave the user the choice in case of error
121 ASSERT_DO(Assert::Ask);
122 #ifdef USE_GUI_QT
123 DoLog(0) && (Log() << Verbose(0) << "Setting UI to Qt4." << endl);
124 UIFactory::registerFactory(new QtUIFactory::description());
125 UIFactory::makeUserInterface("Qt4");
126 #else
127 DoLog(0) && (Log() << Verbose(0) << "Setting UI to Text." << endl);
128 cout << MOLECUILDERVERSION << endl;
129 UIFactory::registerFactory(new TextUIFactory::description());
130 UIFactory::makeUserInterface("Text");
131 #endif
132 }
133}
134
135/** Create MainWindow and displays.
136 * I.e. here all the Actions are parsed and done.
137 */
138void doUI()
139{
140 MainWindow *mainWindow = UIFactory::getInstance().makeMainWindow();
141 mainWindow->display();
142 delete mainWindow;
143}
144
145
146/** In this function all dynamicly allocated member variables to static/global
147 * variables are added to the ignore list of Memory/MemDebug.
148 *
149 * Use this to prevent their listing in the Memory::getState() at the end of the
150 * program. Check with valgrind that truely no memory leak occurs!
151 */
152void AddStaticEntitiestoIgnoreList()
153{
154 // zeroVec and unitVec are global variables (on the stack) but vectorContent
155 // within is situated on the heap and has to be ignored
156 Memory::ignore(zeroVec.get());
157 Memory::ignore(unitVec[0].get());
158 Memory::ignore(unitVec[1].get());
159 Memory::ignore(unitVec[2].get());
160}
161
162/** Cleans all singleton instances in an orderly fashion.
163 * C++ does not guarantee any specific sequence of removal of single instances
164 * which have static/global variables. Some singletons depend on others hence we
165 * acertain a specific ordering here, which is is used via the atexit() hook.
166 */
167void cleanUp()
168{
169 FormatParserStorage::purgeInstance();
170 ChangeTracker::purgeInstance();
171 World::purgeInstance();
172 MenuDescription::purgeInstance();
173 UIFactory::purgeInstance();
174 ValueStorage::purgeInstance();
175 CommandLineParser::purgeInstance();
176 ActionRegistry::purgeInstance();
177 OptionRegistry::purgeInstance();
178 ActionHistory::purgeInstance();
179 // we have to remove these two static as otherwise their boost::shared_ptrs are still present
180 Action::removeStaticStateEntities();
181 // put some static variables' dynamic contents on the Memory::ignore map to avoid their
182 // admonishing lateron
183 AddStaticEntitiestoIgnoreList();
184 logger::purgeInstance();
185 errorLogger::purgeInstance();
186#ifdef LOG_OBSERVER
187 cout << observerLog().getLog();
188#endif
189 Memory::getState();
190}
191
192/** Dump current memory chunks.
193 *
194 */
195void dumpMemory()
196{
197 ofstream ost("molecuilder.memdump");
198 Memory::dumpMemory(ost);
199}
200
201/** Save the current World to output files and exit.
202 *
203 * @return retrieved from World::getExitFlag()
204 */
205int saveAll()
206{
207 int test[500000];
208 for (size_t i=0;i<500000;++i) {
209 test[i] = (int)i;
210 }
211 FormatParserStorage::getInstance().SaveAll();
212 ChangeTracker::getInstance().saveStatus();
213
214 int ExitFlag = World::getInstance().getExitFlag();
215 return (ExitFlag == 1 ? 0 : ExitFlag);
216}
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