source: src/builder_init.cpp@ b43585

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 b43585 was 687ef1, checked in by Frederik Heber <heber@…>, 9 years ago

FIX: molecuilder.py is now loaded after GUI is done initializing.

  • otherwise consequences of loaded session (atoms, ...) are not displayed.
  • originally, this was done on purpose as it is quicker to just load stuff into the world and then tell the GUI to show what's there. However, now, due to constraints with different threads, this is no longer possible.
  • Property mode set to 100644
File size: 5.4 KB
Line 
1/*
2 * Project: MoleCuilder
3 * Description: creates and alters molecular systems
4 * Copyright (C) 2010-2012 University of Bonn. All rights reserved.
5 *
6 *
7 * This file is part of MoleCuilder.
8 *
9 * MoleCuilder is free software: you can redistribute it and/or modify
10 * it under the terms of the GNU General Public License as published by
11 * the Free Software Foundation, either version 2 of the License, or
12 * (at your option) any later version.
13 *
14 * MoleCuilder is distributed in the hope that it will be useful,
15 * but WITHOUT ANY WARRANTY; without even the implied warranty of
16 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
17 * GNU General Public License for more details.
18 *
19 * You should have received a copy of the GNU General Public License
20 * along with MoleCuilder. If not, see <http://www.gnu.org/licenses/>.
21 */
22
23/*
24 * builder_init.cpp
25 *
26 * Created on: Dec 15, 2010
27 * Author: heber
28 */
29
30// include config.h
31#ifdef HAVE_CONFIG_H
32#include <config.h>
33#endif
34
35// boost::python uses placement new which is incompatible with MemDebug.
36#ifdef HAVE_PYTHON
37#include "Python/PythonScripting.hpp"
38#endif
39
40#include "CodePatterns/MemDebug.hpp"
41
42#include <boost/filesystem.hpp>
43#include <fstream>
44#include <iomanip>
45#include <iostream>
46#include <iterator>
47#ifdef HAVE_PTHREAD
48#include "ThreadGuard.hpp"
49#endif
50#include <string>
51
52#include "Actions/ActionExceptions.hpp"
53
54#include "builder_init.hpp"
55#include "cleanUp.hpp"
56
57#include "CodePatterns/Log.hpp"
58
59//#include "Graph/BondGraph.hpp"
60
61#include "UIElements/UIFactory.hpp"
62#include "UIElements/CommandLineUI/CommandLineParser.hpp"
63#include "UIElements/CommandLineUI/CommandLineUIFactory.hpp"
64#ifdef USE_GUI_QT
65#include "UIElements/Qt4/QtUIFactory.hpp"
66#endif
67#include "UIElements/TextUI/TextUIFactory.hpp"
68#include "UIElements/MainWindow.hpp"
69
70#include "version.h"
71
72#include <boost/filesystem.hpp>
73
74/** Print some initial information output the program.
75 *
76 */
77void ProgramHeader()
78{
79 // print version check and copyright notice
80 cout << MOLECUILDERVERSION << endl;
81 cout << "MoleCuilder comes with ABSOLUTELY NO WARRANTY; for details type" << endl;
82 cout << "`molecuilder --warranty'." << endl;
83 cout << "MoleCuilder - to create and alter molecular systems." << endl;
84 cout << "Copyright (C) 2008-2012 University Bonn. All rights reserved." << endl;
85 cout << "Copyright (C) 2013 Frederik Heber. All rights reserved." << endl;
86 cout << "This is free software, and you are welcome to redistribute it under" << endl;
87 cout << "certain conditions; type `molecuilder --help-redistribute' for details" << endl;
88 cout << endl;
89}
90
91#ifdef HAVE_PTHREAD
92pthread_t actionqueue_global_threadid = 0;
93#endif
94
95/** General stuff to intialize before UI.
96 *
97 */
98void initGeneral()
99{
100 // while we are non interactive, we want to abort from asserts
101 ASSERT_DO(Assert::Abort);
102 ASSERT_HOOK(dumpMemory);
103
104 ProgramHeader();
105
106 setVerbosity(1);
107
108#ifdef HAVE_PTHREAD
109 actionqueue_global_threadid = pthread_self();
110#endif
111
112 // from this moment on, we need to be sure to deeinitialize in the correct order
113 // this is handled by the cleanup function
114 atexit(cleanUp);
115}
116
117/** Initialize specific UIFactory.
118 *
119 * @param argc argument count
120 * @param argv argument array
121 */
122void initUI(int argc, char **argv)
123{
124 //std::string BondGraphFileName("\n");
125 // Parse command line options and if present create respective UI
126 // construct bond graph
127 //if (boost::filesystem::exists(BondGraphFileName)) {
128 // std::ifstream input(BondGraphFileName.c_str());
129 // if ((input.good()) && (World::getInstance().getBondGraph()->LoadBondLengthTable(input))) {
130 // LOG(0, "Bond length table loaded successfully.");
131 // } else {
132 // ELOG(1, "Bond length table loading failed.");
133 // }
134 // input.close();
135 //}
136
137 // handle remaining arguments by CommandLineParser
138 // first argument of "--test" initializes special molecuilder gui test mode
139 if ((argc>1)
140#ifdef USE_GUI_QT
141 && !QtUIFactory::isTestMode(argv[1])
142#endif
143 ) {
144 LOG(0, "Setting UI to CommandLine.");
145 CommandLineParser::getInstance().InitializeCommandArguments();
146 CommandLineParser::getInstance().Run(argc,argv);
147 UIFactory::registerFactory(new CommandLineUIFactory::description());
148 UIFactory::makeUserInterface("CommandLine");
149 } else {
150 // In the interactive mode, we can leave the user the choice in case of error
151 #ifdef USE_GUI_QT
152 if ((argc>1) && (QtUIFactory::isTestMode(argv[1])))
153 ASSERT_DO(Assert::Abort);
154 else
155 ASSERT_DO(Assert::Ask);
156 LOG(0, "Setting UI to Qt4.");
157 UIFactory::registerFactory(new QtUIFactory::description(argc, argv));
158 UIFactory::makeUserInterface("Qt4");
159 #else
160 ASSERT_DO(Assert::Ask);
161 LOG(0, "Setting UI to Text.");
162 cout << MOLECUILDERVERSION << endl;
163 UIFactory::registerFactory(new TextUIFactory::description());
164 UIFactory::makeUserInterface("Text");
165 #endif
166 }
167}
168
169/** Create MainWindow and displays.
170 * I.e. here all the Actions are parsed and done.
171 */
172void doUI()
173{
174 MainWindow *mainWindow = UIFactory::getInstance().makeMainWindow();
175
176 // wait till is done initializing
177 while (!UIFactory::isDoneInitializing());
178
179 LOG(0, "UI is done initializing.");
180
181 // if we have python, autoexecute a molecuilder script in current folder
182#ifdef HAVE_PYTHON
183 const boost::filesystem::path pythonfilename("./molecuilder.py");
184 executePythonScriptFile(pythonfilename);
185#endif
186
187 mainWindow->display();
188
189 delete mainWindow;
190}
191
Note: See TracBrowser for help on using the repository browser.