source: src/cleanUp.cpp@ 5c8807

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 5c8807 was 96c7d2, checked in by Frederik Heber <heber@…>, 10 years ago

MEMFIX: PotentialRegistry's dstor forgot cleanup().

  • also we purge static potential factory and registry instances in cleanup.
  • dstor of SerializablePotential was not virtual.
  • Property mode set to 100644
File size: 7.5 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 "Potentials/PotentialFactory.hpp"
56#include "Potentials/PotentialRegistry.hpp"
57
58#include "RandomNumbers/RandomNumberDistributionFactory.hpp"
59#include "RandomNumbers/RandomNumberEngineFactory.hpp"
60#include "RandomNumbers/RandomNumberGeneratorFactory.hpp"
61
62#include "Parser/ChangeTracker.hpp"
63#include "Parser/FormatParserStorage.hpp"
64#include "Parser/XmlParser.hpp"
65
66#include "Shapes/ShapeFactory.hpp"
67#include "Shapes/ShapeRegistry.hpp"
68
69#include "UIElements/CommandLineUI/CommandLineParser.hpp"
70#include "UIElements/Menu/MenuDescription.hpp"
71#include "UIElements/UIFactory.hpp"
72#include "World.hpp"
73#include "WorldTime.hpp"
74
75/** In this function all dynamicly allocated member variables to static/global
76 * variables are added to the ignore list of Memory/MemDebug.
77 *
78 * Use this to prevent their listing in the Memory::getState() at the end of the
79 * program. Check with valgrind that truely no memory leak occurs!
80 */
81void AddStaticEntitiestoIgnoreList()
82{
83 // zeroVec and unitVec are global variables (on the stack) but vectorContent
84 // within is situated on the heap and has to be ignored
85 Memory::ignore(zeroVec.get());
86 Memory::ignore(unitVec[0].get());
87 Memory::ignore(unitVec[1].get());
88 Memory::ignore(unitVec[2].get());
89
90 // XmlParser has static instance that uses vectorContent as well
91 Memory::ignore(FormatParser< xml >::defaultAtomInfo.field.get());
92}
93
94/** purges all static (singleton) instances in correct order of dependency.
95 *
96 */
97void purgeStaticInstances()
98{
99 // make sure that ActionQueue is already purged!
100 FragmentationResultContainer::purgeInstance();
101 Chronos::purgeInstance();
102 PotentialFactory::purgeInstance();
103 PotentialRegistry::purgeInstance();
104 RandomNumberDistributionFactory::purgeInstance();
105 RandomNumberEngineFactory::purgeInstance();
106 RandomNumberGeneratorFactory::purgeInstance();
107 ShapeFactory::purgeInstance();
108 ShapeRegistry::purgeInstance();
109 FormatParserStorage::purgeInstance();
110 ChangeTracker::purgeInstance();
111 World::purgeInstance();
112 AtomObserver::purgeInstance();
113 MenuDescription::purgeInstance();
114 UIFactory::purgeInstance();
115 CommandLineParser::purgeInstance();
116 logger::purgeInstance();
117 errorLogger::purgeInstance();
118 WorldTime::purgeInstance();
119}
120
121void stopAndPurgeQueue()
122{
123#ifdef HAVE_ACTION_THREAD
124 // adding a wait here such that ActionQueue's run_thread is done any may stop
125 waitQueue();
126#endif
127 MoleCuilder::ActionQueue::purgeInstance();
128 MoleCuilder::OptionRegistry::purgeInstance();
129}
130
131void printTimings(const MoleCuilder::ActionQueue::ActionTokens_t &tokens);
132
133/** Cleans all singleton instances in an orderly fashion.
134 * C++ does not guarantee any specific sequence of removal of single instances
135 * which have static/global variables. Some singletons depend on others hence we
136 * ascertain a specific ordering here, which is is used via the atexit() hook.
137 */
138void cleanUp()
139{
140 // stop queue
141 const MoleCuilder::ActionQueue::ActionTokens_t tokens = MoleCuilder::ActionQueue::getInstance().getListOfActions();
142 stopAndPurgeQueue();
143 // give timings per Action, requires still present Chronos
144 printTimings(tokens);
145
146 // purge static instances from memory
147 purgeStaticInstances();
148 // put some static variables' dynamic contents on the Memory::ignore map to avoid their
149 // admonishing lateron
150 AddStaticEntitiestoIgnoreList();
151#ifdef LOG_OBSERVER
152 cout << observerLog().getLog();
153#endif
154#ifndef NDEBUG
155 // CodePatterns always initializes observerLog except with NDEBUG
156 ObserverLog::purgeInstance();
157#endif
158 Memory::getState();
159}
160
161/** We give a list of all times per action and a total time.
162 *
163 * We require a list of Action tokens such that we do not access the ActionQueue.
164 * Timings are printed when Actions have all been performed, hence the queue should
165 * already be purged and we cannot access it anymore.
166 *
167 * \param tokens
168 */
169void printTimings(const MoleCuilder::ActionQueue::ActionTokens_t &tokens)
170{
171// const MoleCuilder::ActionQueue::ActionTokens_t tokens = MoleCuilder::ActionQueue::getInstance().getListOfActions();
172 const Chronos &Chron = Chronos::getInstance();
173 if (!DoLog(2)) {
174 std::cout << "(Non-zero) Times used per Action [seconds]:" << std::endl;
175 for (MoleCuilder::ActionQueue::ActionTokens_t::const_iterator iter = tokens.begin();
176 iter != tokens.end(); ++iter)
177 if (Chron.getTime(*iter) != 0.) { // dont give if action has not been used
178 std::cout << " " << setiosflags(ios::left) << setw(24) << setfill('.') << *iter;
179 std::cout << setiosflags(ios::left)
180#ifdef HAVE_SYS_TIMES_H
181 << setprecision(3)
182#else
183 << setprecision(9)
184#endif
185 << fixed << Chron.getTime(*iter) << std::endl;
186 }
187 } else {
188 std::cout << "Measured times [seconds]:" << std::endl;
189 const Chronos::TimekeepingMap &timemap = Chron.getTimekeepingMap();
190 for (Chronos::TimekeepingMap::const_iterator iter = timemap.begin();
191 iter != timemap.end();
192 ++iter) {
193 std::cout << " " << setiosflags(ios::left) << setw(24) << setfill('.') << iter->first;
194 std::cout << setiosflags(ios::left)
195#ifdef HAVE_SYS_TIMES_H
196 << setprecision(3)
197#else
198 << setprecision(9)
199#endif
200 << fixed << iter->second << std::endl;
201 }
202 }
203 std::cout << "Total Time: " << Chron.SumUpTotalTime() << " seconds" << std::endl;
204 std::cout << "Total Actions called: " << Chron.SumUpTotalFunctions() << std::endl;
205}
206
207/** Dump current memory chunks.
208 *
209 */
210void dumpMemory()
211{
212 ofstream ost("molecuilder.memdump");
213 Memory::dumpMemory(ost);
214}
215
216/** Save the current World to output files and exit.
217 *
218 * @return retrieved from World::getExitFlag()
219 */
220int saveAll()
221{
222 FormatParserStorage::getInstance().SaveAll();
223 ChangeTracker::getInstance().saveStatus();
224
225 int ExitFlag = World::getInstance().getExitFlag();
226 return (ExitFlag == 1 ? 0 : ExitFlag);
227}
228
229#ifdef HAVE_ACTION_THREAD
230/** Stops the queue such that all Actions are done.
231 *
232 */
233void stopQueue()
234{
235 MoleCuilder::ActionQueue::getInstance().stop();
236}
237
238/** Waits for the queue to idle.
239 *
240 */
241void waitQueue()
242{
243 MoleCuilder::ActionQueue::getInstance().wait();
244}
245#endif
Note: See TracBrowser for help on using the repository browser.