source: src/cleanUp.cpp@ 748fc7

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 748fc7 was 7f8c9a, checked in by Frederik Heber <heber@…>, 11 years ago

FIX: Need to purge FragmentationResultContainer.

  • otherwise molecuilder stalls on quit.
  • requires JobMarket includes for pyMoleCuilder.
  • Property mode set to 100644
File size: 7.4 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 * Copyright (C) 2013 Frederik Heber. All rights reserved.
6 *
7 *
8 * This file is part of MoleCuilder.
9 *
10 * MoleCuilder is free software: you can redistribute it and/or modify
11 * it under the terms of the GNU General Public License as published by
12 * the Free Software Foundation, either version 2 of the License, or
13 * (at your option) any later version.
14 *
15 * MoleCuilder is distributed in the hope that it will be useful,
16 * but WITHOUT ANY WARRANTY; without even the implied warranty of
17 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
18 * GNU General Public License for more details.
19 *
20 * You should have received a copy of the GNU General Public License
21 * along with MoleCuilder. If not, see <http://www.gnu.org/licenses/>.
22 */
23
24/*
25 * cleanUp.cpp
26 *
27 * Created on: Oct 28, 2011
28 * Author: heber
29 */
30
31// include config.h
32#ifdef HAVE_CONFIG_H
33#include <config.h>
34#endif
35
36#include <iostream>
37#include <iomanip>
38
39#include "CodePatterns/MemDebug.hpp"
40
41#include "cleanUp.hpp"
42
43#include "Atom/AtomObserver.hpp"
44
45#include "CodePatterns/Chronos.hpp"
46#include "CodePatterns/errorlogger.hpp"
47#include "CodePatterns/logger.hpp"
48#include "CodePatterns/Observer/ObserverLog.hpp"
49
50#include "Actions/ActionQueue.hpp"
51#include "Actions/OptionRegistry.hpp"
52
53#include "Fragmentation/Summation/Containers/FragmentationResultContainer.hpp"
54
55#include "RandomNumbers/RandomNumberDistributionFactory.hpp"
56#include "RandomNumbers/RandomNumberEngineFactory.hpp"
57#include "RandomNumbers/RandomNumberGeneratorFactory.hpp"
58
59#include "Parser/ChangeTracker.hpp"
60#include "Parser/FormatParserStorage.hpp"
61#include "Parser/XmlParser.hpp"
62
63#include "Shapes/ShapeFactory.hpp"
64#include "Shapes/ShapeRegistry.hpp"
65
66#include "UIElements/CommandLineUI/CommandLineParser.hpp"
67#include "UIElements/Menu/MenuDescription.hpp"
68#include "UIElements/UIFactory.hpp"
69#include "World.hpp"
70#include "WorldTime.hpp"
71
72/** In this function all dynamicly allocated member variables to static/global
73 * variables are added to the ignore list of Memory/MemDebug.
74 *
75 * Use this to prevent their listing in the Memory::getState() at the end of the
76 * program. Check with valgrind that truely no memory leak occurs!
77 */
78void AddStaticEntitiestoIgnoreList()
79{
80 // zeroVec and unitVec are global variables (on the stack) but vectorContent
81 // within is situated on the heap and has to be ignored
82 Memory::ignore(zeroVec.get());
83 Memory::ignore(unitVec[0].get());
84 Memory::ignore(unitVec[1].get());
85 Memory::ignore(unitVec[2].get());
86
87 // XmlParser has static instance that uses vectorContent as well
88 Memory::ignore(FormatParser< xml >::defaultAtomInfo.field.get());
89}
90
91/** purges all static (singleton) instances in correct order of dependency.
92 *
93 */
94void purgeStaticInstances()
95{
96 // make sure that ActionQueue is already purged!
97 FragmentationResultContainer::purgeInstance();
98 Chronos::purgeInstance();
99 RandomNumberDistributionFactory::purgeInstance();
100 RandomNumberEngineFactory::purgeInstance();
101 RandomNumberGeneratorFactory::purgeInstance();
102 ShapeFactory::purgeInstance();
103 ShapeRegistry::purgeInstance();
104 FormatParserStorage::purgeInstance();
105 ChangeTracker::purgeInstance();
106 World::purgeInstance();
107 AtomObserver::purgeInstance();
108 MenuDescription::purgeInstance();
109 UIFactory::purgeInstance();
110 CommandLineParser::purgeInstance();
111 logger::purgeInstance();
112 errorLogger::purgeInstance();
113 WorldTime::purgeInstance();
114}
115
116void stopAndPurgeQueue()
117{
118#ifdef HAVE_ACTION_THREAD
119 // adding a wait here such that ActionQueue's run_thread is done any may stop
120 waitQueue();
121#endif
122 MoleCuilder::ActionQueue::purgeInstance();
123 MoleCuilder::OptionRegistry::purgeInstance();
124}
125
126void printTimings(const MoleCuilder::ActionQueue::ActionTokens_t &tokens);
127
128/** Cleans all singleton instances in an orderly fashion.
129 * C++ does not guarantee any specific sequence of removal of single instances
130 * which have static/global variables. Some singletons depend on others hence we
131 * ascertain a specific ordering here, which is is used via the atexit() hook.
132 */
133void cleanUp()
134{
135 // stop queue
136 const MoleCuilder::ActionQueue::ActionTokens_t tokens = MoleCuilder::ActionQueue::getInstance().getListOfActions();
137 stopAndPurgeQueue();
138 // give timings per Action, requires still present Chronos
139 printTimings(tokens);
140
141 // purge static instances from memory
142 purgeStaticInstances();
143 // put some static variables' dynamic contents on the Memory::ignore map to avoid their
144 // admonishing lateron
145 AddStaticEntitiestoIgnoreList();
146#ifdef LOG_OBSERVER
147 cout << observerLog().getLog();
148#endif
149#ifndef NDEBUG
150 // CodePatterns always initializes observerLog except with NDEBUG
151 ObserverLog::purgeInstance();
152#endif
153 Memory::getState();
154}
155
156/** We give a list of all times per action and a total time.
157 *
158 * We require a list of Action tokens such that we do not access the ActionQueue.
159 * Timings are printed when Actions have all been performed, hence the queue should
160 * already be purged and we cannot access it anymore.
161 *
162 * \param tokens
163 */
164void printTimings(const MoleCuilder::ActionQueue::ActionTokens_t &tokens)
165{
166// const MoleCuilder::ActionQueue::ActionTokens_t tokens = MoleCuilder::ActionQueue::getInstance().getListOfActions();
167 const Chronos &Chron = Chronos::getInstance();
168 if (!DoLog(2)) {
169 std::cout << "(Non-zero) Times used per Action [seconds]:" << std::endl;
170 for (MoleCuilder::ActionQueue::ActionTokens_t::const_iterator iter = tokens.begin();
171 iter != tokens.end(); ++iter)
172 if (Chron.getTime(*iter) != 0.) { // dont give if action has not been used
173 std::cout << " " << setiosflags(ios::left) << setw(24) << setfill('.') << *iter;
174 std::cout << setiosflags(ios::left)
175#ifdef HAVE_SYS_TIMES_H
176 << setprecision(3)
177#else
178 << setprecision(9)
179#endif
180 << fixed << Chron.getTime(*iter) << std::endl;
181 }
182 } else {
183 std::cout << "Measured times [seconds]:" << std::endl;
184 const Chronos::TimekeepingMap &timemap = Chron.getTimekeepingMap();
185 for (Chronos::TimekeepingMap::const_iterator iter = timemap.begin();
186 iter != timemap.end();
187 ++iter) {
188 std::cout << " " << setiosflags(ios::left) << setw(24) << setfill('.') << iter->first;
189 std::cout << setiosflags(ios::left)
190#ifdef HAVE_SYS_TIMES_H
191 << setprecision(3)
192#else
193 << setprecision(9)
194#endif
195 << fixed << iter->second << std::endl;
196 }
197 }
198 std::cout << "Total Time: " << Chron.SumUpTotalTime() << " seconds" << std::endl;
199 std::cout << "Total Actions called: " << Chron.SumUpTotalFunctions() << std::endl;
200}
201
202/** Dump current memory chunks.
203 *
204 */
205void dumpMemory()
206{
207 ofstream ost("molecuilder.memdump");
208 Memory::dumpMemory(ost);
209}
210
211/** Save the current World to output files and exit.
212 *
213 * @return retrieved from World::getExitFlag()
214 */
215int saveAll()
216{
217 FormatParserStorage::getInstance().SaveAll();
218 ChangeTracker::getInstance().saveStatus();
219
220 int ExitFlag = World::getInstance().getExitFlag();
221 return (ExitFlag == 1 ? 0 : ExitFlag);
222}
223
224#ifdef HAVE_ACTION_THREAD
225/** Stops the queue such that all Actions are done.
226 *
227 */
228void stopQueue()
229{
230 MoleCuilder::ActionQueue::getInstance().stop();
231}
232
233/** Waits for the queue to idle.
234 *
235 */
236void waitQueue()
237{
238 MoleCuilder::ActionQueue::getInstance().wait();
239}
240#endif
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