source: src/builder_init.cpp@ 64cafb2

Action_Thermostats Add_AtomRandomPerturbation Add_FitFragmentPartialChargesAction Add_RotateAroundBondAction Add_SelectAtomByNameAction Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_StructOpt_integration_tests Automaking_mpqc_open AutomationFragmentation_failures Candidate_v1.5.4 Candidate_v1.6.0 Candidate_v1.6.1 ChangeBugEmailaddress ChangingTestPorts ChemicalSpaceEvaluator 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_ChargeSampling_PBC Fix_ChronosMutex Fix_FitPartialCharges Fix_FitPotential_needs_atomicnumbers Fix_ForceAnnealing Fix_IndependentFragmentGrids Fix_ParseParticles Fix_ParseParticles_split_forward_backward_Actions Fix_StatusMsg Fix_StepWorldTime_single_argument Fix_Verbose_Codepatterns Fixes ForceAnnealing_goodresults ForceAnnealing_oldresults ForceAnnealing_tocheck ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion GeometryObjects Gui_displays_atomic_force_velocity IndependentFragmentGrids IndependentFragmentGrids_IndividualZeroInstances IndependentFragmentGrids_IntegrationTest IndependentFragmentGrids_Sole_NN_Calculation JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool JobMarket_unresolvable_hostname_fix ODR_violation_mpqc_open PartialCharges_OrthogonalSummation PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks RotateToPrincipalAxisSystem_UndoRedo SaturateAtoms_findBestMatching SaturateAtoms_singleDegree StoppableMakroAction Subpackage_CodePatterns Subpackage_JobMarket Subpackage_LinearAlgebra Subpackage_levmar Subpackage_mpqc_open Subpackage_vmg ThirdParty_MPQC_rebuilt_buildsystem TrajectoryDependenant_MaxOrder TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps Ubuntu_1604_changes stable
Last change on this file since 64cafb2 was d32f60, checked in by Frederik Heber <heber@…>, 8 years ago

FIX: Corrected copyright year to current one.

  • Property mode set to 100644
File size: 5.4 KB
RevLine 
[f4d063]1/*
2 * Project: MoleCuilder
3 * Description: creates and alters molecular systems
[0aa122]4 * Copyright (C) 2010-2012 University of Bonn. All rights reserved.
[94d5ac6]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/>.
[f4d063]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
[14de8e1]35// boost::python uses placement new which is incompatible with MemDebug.
36#ifdef HAVE_PYTHON
[7e3f11a]37#include "Python/PythonScripting.hpp"
[14de8e1]38#endif
39
[ad011c]40#include "CodePatterns/MemDebug.hpp"
[f4d063]41
[14de8e1]42#include <boost/filesystem.hpp>
43#include <fstream>
[862b6a]44#include <iomanip>
[4e855e]45#include <iostream>
[14de8e1]46#include <iterator>
[7d0a4e]47#ifdef HAVE_PTHREAD
48#include "ThreadGuard.hpp"
49#endif
[14de8e1]50#include <string>
[4e855e]51
[949953]52#include "Actions/ActionExceptions.hpp"
53
54#include "builder_init.hpp"
55#include "cleanUp.hpp"
[f4d063]56
[862b6a]57#include "CodePatterns/Log.hpp"
[949953]58
[748fc7]59//#include "Graph/BondGraph.hpp"
[949953]60
61#include "UIElements/UIFactory.hpp"
[862b6a]62#include "UIElements/CommandLineUI/CommandLineParser.hpp"
[949953]63#include "UIElements/CommandLineUI/CommandLineUIFactory.hpp"
[862b6a]64#ifdef USE_GUI_QT
65#include "UIElements/Qt4/QtUIFactory.hpp"
66#endif
67#include "UIElements/TextUI/TextUIFactory.hpp"
[949953]68#include "UIElements/MainWindow.hpp"
[f4d063]69
70#include "version.h"
71
[5ca6b5]72#include <boost/filesystem.hpp>
73
[f4d063]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;
[1795c9]83 cout << "MoleCuilder - to create and alter molecular systems." << endl;
[94d5ac6]84 cout << "Copyright (C) 2008-2012 University Bonn. All rights reserved." << endl;
[d32f60]85 cout << "Copyright (C) 2013-2016 Frederik Heber. All rights reserved." << endl;
[94d5ac6]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;
[ad7270]88 cout << endl;
[f4d063]89}
90
[7d0a4e]91#ifdef HAVE_PTHREAD
92pthread_t actionqueue_global_threadid = 0;
93#endif
94
[f4d063]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
[ad7270]106 setVerbosity(1);
[f4d063]107
[7d0a4e]108#ifdef HAVE_PTHREAD
109 actionqueue_global_threadid = pthread_self();
110#endif
111
[f4d063]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{
[748fc7]124 //std::string BondGraphFileName("\n");
[f4d063]125 // Parse command line options and if present create respective UI
126 // construct bond graph
[748fc7]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 //}
[14de8e1]136
[f4d063]137 // handle remaining arguments by CommandLineParser
[3054689]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 ) {
[47d041]144 LOG(0, "Setting UI to CommandLine.");
[f4d063]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
[3054689]152 if ((argc>1) && (QtUIFactory::isTestMode(argv[1])))
153 ASSERT_DO(Assert::Abort);
154 else
155 ASSERT_DO(Assert::Ask);
[47d041]156 LOG(0, "Setting UI to Qt4.");
[15e197]157 UIFactory::registerFactory(new QtUIFactory::description(argc, argv));
[f4d063]158 UIFactory::makeUserInterface("Qt4");
159 #else
[3054689]160 ASSERT_DO(Assert::Ask);
[47d041]161 LOG(0, "Setting UI to Text.");
[f4d063]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();
[28864c]175
176 // wait till is done initializing
177 while (!UIFactory::isDoneInitializing());
178
179 LOG(0, "UI is done initializing.");
180
[687ef1]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
[0d4168]187 mainWindow->display();
[28864c]188
[f4d063]189 delete mainWindow;
190}
191
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