source: src/builder_init.cpp@ 6550cf

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 6550cf was 172b6d, checked in by Frederik Heber <heber@…>, 11 years ago

FIX: Disclaimer of molecuilder on command-line shows new copyright, too.

  • Property mode set to 100644
File size: 5.2 KB
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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 "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#include <string>
48
49#include "Actions/ActionHistory.hpp"
50#include "Actions/ActionExceptions.hpp"
51
52#include "builder_init.hpp"
53#include "cleanUp.hpp"
54
55#include "CodePatterns/Log.hpp"
56
57#include "Graph/BondGraph.hpp"
58
59#include "Parser/ChangeTracker.hpp"
60#include "Parser/FormatParserStorage.hpp"
61
62#include "UIElements/UIFactory.hpp"
63#include "UIElements/CommandLineUI/CommandLineParser.hpp"
64#include "UIElements/CommandLineUI/CommandLineUIFactory.hpp"
65#ifdef USE_GUI_QT
66#include "UIElements/Qt4/QtUIFactory.hpp"
67#endif
68#include "UIElements/TextUI/TextUIFactory.hpp"
69#include "UIElements/MainWindow.hpp"
70
71#include "version.h"
72
73#include "World.hpp"
74
75#include <boost/filesystem.hpp>
76
77/** Print some initial information output the program.
78 *
79 */
80void ProgramHeader()
81{
82 // print version check and copyright notice
83 cout << MOLECUILDERVERSION << endl;
84 cout << "MoleCuilder comes with ABSOLUTELY NO WARRANTY; for details type" << endl;
85 cout << "`molecuilder --warranty'." << endl;
86 cout << "MoleCuilder - to create and alter molecular systems." << endl;
87 cout << "Copyright (C) 2008-2012 University Bonn. All rights reserved." << endl;
88 cout << "Copyright (C) 2013 Frederik Heber. All rights reserved." << endl;
89 cout << "This is free software, and you are welcome to redistribute it under" << endl;
90 cout << "certain conditions; type `molecuilder --help-redistribute' for details" << endl;
91 cout << endl;
92}
93
94/** General stuff to intialize before UI.
95 *
96 */
97void initGeneral()
98{
99 // while we are non interactive, we want to abort from asserts
100 ASSERT_DO(Assert::Abort);
101 ASSERT_HOOK(dumpMemory);
102
103 ProgramHeader();
104
105 setVerbosity(1);
106 // need to init the history before any action is created
107 MoleCuilder::ActionHistory::init();
108
109 // from this moment on, we need to be sure to deeinitialize in the correct order
110 // this is handled by the cleanup function
111 atexit(cleanUp);
112}
113
114/** Initialize specific UIFactory.
115 *
116 * @param argc argument count
117 * @param argv argument array
118 */
119void initUI(int argc, char **argv)
120{
121 std::string BondGraphFileName("\n");
122 // Parse command line options and if present create respective UI
123 // construct bond graph
124 if (boost::filesystem::exists(BondGraphFileName)) {
125 std::ifstream input(BondGraphFileName.c_str());
126 if ((input.good()) && (World::getInstance().getBondGraph()->LoadBondLengthTable(input))) {
127 LOG(0, "Bond length table loaded successfully.");
128 } else {
129 ELOG(1, "Bond length table loading failed.");
130 }
131 input.close();
132 }
133
134 // if we have python, autoexecute a molecuilder script in current folder
135#ifdef HAVE_PYTHON
136 const std::string pythonfilename_string("./molecuilder.py");
137 executePythonScript(pythonfilename_string);
138#endif
139
140 // handle remaining arguments by CommandLineParser
141 if (argc>1) {
142 LOG(0, "Setting UI to CommandLine.");
143 CommandLineParser::getInstance().InitializeCommandArguments();
144 CommandLineParser::getInstance().Run(argc,argv);
145 UIFactory::registerFactory(new CommandLineUIFactory::description());
146 UIFactory::makeUserInterface("CommandLine");
147 } else {
148 // In the interactive mode, we can leave the user the choice in case of error
149 ASSERT_DO(Assert::Ask);
150 #ifdef USE_GUI_QT
151 LOG(0, "Setting UI to Qt4.");
152 UIFactory::registerFactory(new QtUIFactory::description());
153 UIFactory::makeUserInterface("Qt4");
154 #else
155 LOG(0, "Setting UI to Text.");
156 cout << MOLECUILDERVERSION << endl;
157 UIFactory::registerFactory(new TextUIFactory::description());
158 UIFactory::makeUserInterface("Text");
159 #endif
160 }
161}
162
163/** Create MainWindow and displays.
164 * I.e. here all the Actions are parsed and done.
165 */
166void doUI()
167{
168 MainWindow *mainWindow = UIFactory::getInstance().makeMainWindow();
169 try {
170 mainWindow->display();
171 } catch(ActionFailureException &e) {
172 std::cerr << "Action " << *boost::get_error_info<ActionNameString>(e) << " has failed." << std::endl;
173 World::getInstance().setExitFlag(5);
174 }
175 delete mainWindow;
176}
177
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