source: src/cleanUp.cpp@ d475a6

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 d475a6 was 94d5ac6, checked in by Frederik Heber <heber@…>, 12 years ago

FIX: As we use GSL internally, we are as of now required to use GPL v2 license.

  • GNU Scientific Library is used at every place in the code, especially the sub-package LinearAlgebra is based on it which in turn is used really everywhere in the remainder of MoleCuilder. Hence, we have to use the GPL license for the whole of MoleCuilder. In effect, GPL's COPYING was present all along and stated the terms of the GPL v2 license.
  • Hence, I added the default GPL v2 disclaimer to every source file and removed the note about a (actually missing) LICENSE file.
  • also, I added a help-redistribute action which again gives the disclaimer of the GPL v2.
  • also, I changed in the disclaimer that is printed at every program start in builder_init.cpp.
  • TEST: Added check on GPL statement present in every module to test CodeChecks project-disclaimer.
  • Property mode set to 100644
File size: 5.3 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 * cleanUp.cpp
25 *
26 * Created on: Oct 28, 2011
27 * Author: heber
28 */
29
30// include config.h
31#ifdef HAVE_CONFIG_H
32#include <config.h>
33#endif
34
35#include <iostream>
36#include <iomanip>
37
38#include "CodePatterns/MemDebug.hpp"
39
40#include "cleanUp.hpp"
41
42#include "Atom/AtomObserver.hpp"
43
44#include "CodePatterns/Chronos.hpp"
45#include "CodePatterns/errorlogger.hpp"
46#include "CodePatterns/logger.hpp"
47#include "CodePatterns/Observer/ObserverLog.hpp"
48
49#include "Actions/ActionHistory.hpp"
50#include "Actions/ActionRegistry.hpp"
51#include "Actions/OptionRegistry.hpp"
52
53#include "RandomNumbers/RandomNumberDistributionFactory.hpp"
54#include "RandomNumbers/RandomNumberEngineFactory.hpp"
55#include "RandomNumbers/RandomNumberGeneratorFactory.hpp"
56
57#include "Parser/ChangeTracker.hpp"
58#include "Parser/FormatParserStorage.hpp"
59#include "Parser/XmlParser.hpp"
60
61#include "UIElements/CommandLineUI/CommandLineParser.hpp"
62#include "UIElements/Menu/MenuDescription.hpp"
63#include "UIElements/UIFactory.hpp"
64#include "World.hpp"
65#include "WorldTime.hpp"
66
67/** In this function all dynamicly allocated member variables to static/global
68 * variables are added to the ignore list of Memory/MemDebug.
69 *
70 * Use this to prevent their listing in the Memory::getState() at the end of the
71 * program. Check with valgrind that truely no memory leak occurs!
72 */
73void AddStaticEntitiestoIgnoreList()
74{
75 // zeroVec and unitVec are global variables (on the stack) but vectorContent
76 // within is situated on the heap and has to be ignored
77 Memory::ignore(zeroVec.get());
78 Memory::ignore(unitVec[0].get());
79 Memory::ignore(unitVec[1].get());
80 Memory::ignore(unitVec[2].get());
81
82 // XmlParser has static instance that uses vectorContent as well
83 Memory::ignore(FormatParser< xml >::defaultAtomInfo.field.get());
84}
85
86/** purges all static (singleton) instances in correct order of dependency.
87 *
88 */
89void purgeStaticInstances()
90{
91 Chronos::purgeInstance();
92 RandomNumberDistributionFactory::purgeInstance();
93 RandomNumberEngineFactory::purgeInstance();
94 RandomNumberGeneratorFactory::purgeInstance();
95 FormatParserStorage::purgeInstance();
96 ChangeTracker::purgeInstance();
97 World::purgeInstance();
98 AtomObserver::purgeInstance();
99 MenuDescription::purgeInstance();
100 UIFactory::purgeInstance();
101 CommandLineParser::purgeInstance();
102 MoleCuilder::ActionRegistry::purgeInstance();
103 MoleCuilder::OptionRegistry::purgeInstance();
104 MoleCuilder::ActionHistory::purgeInstance();
105 logger::purgeInstance();
106 errorLogger::purgeInstance();
107 WorldTime::purgeInstance();
108}
109
110/** Cleans all singleton instances in an orderly fashion.
111 * C++ does not guarantee any specific sequence of removal of single instances
112 * which have static/global variables. Some singletons depend on others hence we
113 * acertain a specific ordering here, which is is used via the atexit() hook.
114 */
115void cleanUp()
116{
117 // give timings per Action
118 printTimings();
119 // purge static instances from memory
120 purgeStaticInstances();
121 // put some static variables' dynamic contents on the Memory::ignore map to avoid their
122 // admonishing lateron
123 AddStaticEntitiestoIgnoreList();
124#ifdef LOG_OBSERVER
125 cout << observerLog().getLog();
126#endif
127#ifndef NDEBUG
128 ObserverLog::purgeInstance();
129#endif
130 Memory::getState();
131}
132
133/** We give a list of all times per action and a total time.
134 *
135 */
136void printTimings()
137{
138 const MoleCuilder::ActionRegistry &AR = MoleCuilder::ActionRegistry::getInstance();
139 const Chronos &Chron = Chronos::getInstance();
140 std::cout << "(Non-zero) Times used per Action [seconds]:" << std::endl;
141 for (MoleCuilder::ActionRegistry::const_iterator iter = AR.getBeginIter(); iter != AR.getEndIter(); ++iter)
142 if (Chron.getTime(iter->first) != 0.) { // dont give if action has not been used
143 std::cout << " " << setiosflags(ios::left) << setw(24) << setfill('.') << iter->first;
144 std::cout << setiosflags(ios::left) << setprecision(6) << fixed << Chron.getTime(iter->first) << std::endl;
145 }
146 std::cout << "Total Time: " << Chron.SumUpTotalTime() << " seconds" << std::endl;
147 std::cout << "Total Actions called: " << Chron.SumUpTotalFunctions() << std::endl;
148}
149
150/** Dump current memory chunks.
151 *
152 */
153void dumpMemory()
154{
155 ofstream ost("molecuilder.memdump");
156 Memory::dumpMemory(ost);
157}
158
159/** Save the current World to output files and exit.
160 *
161 * @return retrieved from World::getExitFlag()
162 */
163int saveAll()
164{
165 FormatParserStorage::getInstance().SaveAll();
166 ChangeTracker::getInstance().saveStatus();
167
168 int ExitFlag = World::getInstance().getExitFlag();
169 return (ExitFlag == 1 ? 0 : ExitFlag);
170}
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