source: src/builder_init.cpp@ 48d20d

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 48d20d was 14de8e1, checked in by Frederik Heber <heber@…>, 12 years ago

Molecuilder parses and executes python script 'molecuilder.py' prior to launch of UIs.

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File size: 5.1 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 << "This is free software, and you are welcome to redistribute it under" << endl;
89 cout << "certain conditions; type `molecuilder --help-redistribute' for details" << endl;
90 cout << endl;
91}
92
93/** General stuff to intialize before UI.
94 *
95 */
96void initGeneral()
97{
98 // while we are non interactive, we want to abort from asserts
99 ASSERT_DO(Assert::Abort);
100 ASSERT_HOOK(dumpMemory);
101
102 ProgramHeader();
103
104 setVerbosity(1);
105 // need to init the history before any action is created
106 MoleCuilder::ActionHistory::init();
107
108 // from this moment on, we need to be sure to deeinitialize in the correct order
109 // this is handled by the cleanup function
110 atexit(cleanUp);
111}
112
113/** Initialize specific UIFactory.
114 *
115 * @param argc argument count
116 * @param argv argument array
117 */
118void initUI(int argc, char **argv)
119{
120 std::string BondGraphFileName("\n");
121 // Parse command line options and if present create respective UI
122 // construct bond graph
123 if (boost::filesystem::exists(BondGraphFileName)) {
124 std::ifstream input(BondGraphFileName.c_str());
125 if ((input.good()) && (World::getInstance().getBondGraph()->LoadBondLengthTable(input))) {
126 LOG(0, "Bond length table loaded successfully.");
127 } else {
128 ELOG(1, "Bond length table loading failed.");
129 }
130 input.close();
131 }
132
133 // if we have python, autoexecute a molecuilder script in current folder
134#ifdef HAVE_PYTHON
135 const std::string pythonfilename_string("./molecuilder.py");
136 executePythonScript(pythonfilename_string);
137#endif
138
139 // handle remaining arguments by CommandLineParser
140 if (argc>1) {
141 LOG(0, "Setting UI to CommandLine.");
142 CommandLineParser::getInstance().InitializeCommandArguments();
143 CommandLineParser::getInstance().Run(argc,argv);
144 UIFactory::registerFactory(new CommandLineUIFactory::description());
145 UIFactory::makeUserInterface("CommandLine");
146 } else {
147 // In the interactive mode, we can leave the user the choice in case of error
148 ASSERT_DO(Assert::Ask);
149 #ifdef USE_GUI_QT
150 LOG(0, "Setting UI to Qt4.");
151 UIFactory::registerFactory(new QtUIFactory::description());
152 UIFactory::makeUserInterface("Qt4");
153 #else
154 LOG(0, "Setting UI to Text.");
155 cout << MOLECUILDERVERSION << endl;
156 UIFactory::registerFactory(new TextUIFactory::description());
157 UIFactory::makeUserInterface("Text");
158 #endif
159 }
160}
161
162/** Create MainWindow and displays.
163 * I.e. here all the Actions are parsed and done.
164 */
165void doUI()
166{
167 MainWindow *mainWindow = UIFactory::getInstance().makeMainWindow();
168 try {
169 mainWindow->display();
170 } catch(ActionFailureException &e) {
171 std::cerr << "Action " << *boost::get_error_info<ActionNameString>(e) << " has failed." << std::endl;
172 World::getInstance().setExitFlag(5);
173 }
174 delete mainWindow;
175}
176
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