source: src/builder_init.cpp@ d8821e

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 d8821e was 0d4168, checked in by Frederik Heber <heber@…>, 11 years ago

Allow setting of invalid values in Value class, Action::performCall() catches ParameterExceptions.

Value changes:

  • Values are now checked with get().
  • having the Actions fill their parameters on instantiation may lead to invalid values because actions that, e.g. add an atom and thereby make a so far invalid atomic id now valid, still have to get executed.
  • hence, we allow setting of invalid values. Validity is check/enforced on get(), i.e. when the Action is actually performed and not before. This is also the very moment where the parameters are first required to be valid.
  • Parameter::clone() and copy cstor must not use get() as invalid values are there still allowed.
  • TESTFIX: Value behavior changed.
  • TESTFIX: regression test add atom outside boundary is working again.
  • TESTFIX: regression tests load/store-session would be skipped as loading non-present file fails now. We use --help --actionname instead.

Action changes:

  • are turned into Action::failure.
  • ActionQueue calling an Action wrapped in try/catch-block for ActionFailure.
  • removed try/catch in doUI().
  • as exception (will) occur in ActionQueue's queue_thread, we need to catch it there. As the only thing we do is set the exit flag of the World. We can do this in ActionQueue as well.
  • Property mode set to 100644
File size: 4.9 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#include <string>
48
49#include "Actions/ActionExceptions.hpp"
50
51#include "builder_init.hpp"
52#include "cleanUp.hpp"
53
54#include "CodePatterns/Log.hpp"
55
56#include "Graph/BondGraph.hpp"
57
58#include "Parser/ChangeTracker.hpp"
59#include "Parser/FormatParserStorage.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 "World.hpp"
73
74#include <boost/filesystem.hpp>
75
76/** Print some initial information output the program.
77 *
78 */
79void ProgramHeader()
80{
81 // print version check and copyright notice
82 cout << MOLECUILDERVERSION << endl;
83 cout << "MoleCuilder comes with ABSOLUTELY NO WARRANTY; for details type" << endl;
84 cout << "`molecuilder --warranty'." << endl;
85 cout << "MoleCuilder - to create and alter molecular systems." << endl;
86 cout << "Copyright (C) 2008-2012 University Bonn. All rights reserved." << endl;
87 cout << "Copyright (C) 2013 Frederik Heber. 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
106 // from this moment on, we need to be sure to deeinitialize in the correct order
107 // this is handled by the cleanup function
108 atexit(cleanUp);
109}
110
111/** Initialize specific UIFactory.
112 *
113 * @param argc argument count
114 * @param argv argument array
115 */
116void initUI(int argc, char **argv)
117{
118 std::string BondGraphFileName("\n");
119 // Parse command line options and if present create respective UI
120 // construct bond graph
121 if (boost::filesystem::exists(BondGraphFileName)) {
122 std::ifstream input(BondGraphFileName.c_str());
123 if ((input.good()) && (World::getInstance().getBondGraph()->LoadBondLengthTable(input))) {
124 LOG(0, "Bond length table loaded successfully.");
125 } else {
126 ELOG(1, "Bond length table loading failed.");
127 }
128 input.close();
129 }
130
131 // if we have python, autoexecute a molecuilder script in current folder
132#ifdef HAVE_PYTHON
133 const std::string pythonfilename_string("./molecuilder.py");
134 executePythonScript(pythonfilename_string);
135#endif
136
137 // handle remaining arguments by CommandLineParser
138 if (argc>1) {
139 LOG(0, "Setting UI to CommandLine.");
140 CommandLineParser::getInstance().InitializeCommandArguments();
141 CommandLineParser::getInstance().Run(argc,argv);
142 UIFactory::registerFactory(new CommandLineUIFactory::description());
143 UIFactory::makeUserInterface("CommandLine");
144 } else {
145 // In the interactive mode, we can leave the user the choice in case of error
146 ASSERT_DO(Assert::Ask);
147 #ifdef USE_GUI_QT
148 LOG(0, "Setting UI to Qt4.");
149 UIFactory::registerFactory(new QtUIFactory::description());
150 UIFactory::makeUserInterface("Qt4");
151 #else
152 LOG(0, "Setting UI to Text.");
153 cout << MOLECUILDERVERSION << endl;
154 UIFactory::registerFactory(new TextUIFactory::description());
155 UIFactory::makeUserInterface("Text");
156 #endif
157 }
158}
159
160/** Create MainWindow and displays.
161 * I.e. here all the Actions are parsed and done.
162 */
163void doUI()
164{
165 MainWindow *mainWindow = UIFactory::getInstance().makeMainWindow();
166 mainWindow->display();
167 delete mainWindow;
168}
169
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