source: src/cleanUp.cpp@ 4464ef

Action_Thermostats Add_AtomRandomPerturbation Add_RotateAroundBondAction Add_SelectAtomByNameAction Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_StructOpt_integration_tests Automaking_mpqc_open AutomationFragmentation_failures Candidate_v1.6.0 Candidate_v1.6.1 ChangeBugEmailaddress ChangingTestPorts ChemicalSpaceEvaluator Combining_Subpackages Debian_Package_split Debian_package_split_molecuildergui_only Disabling_MemDebug Docu_Python_wait EmpiricalPotential_contain_HomologyGraph_documentation Enable_parallel_make_install Enhance_userguide Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Example_ManyWaysToTranslateAtom Exclude_Hydrogens_annealWithBondGraph FitPartialCharges_GlobalError Fix_ChronosMutex Fix_StatusMsg Fix_StepWorldTime_single_argument Fix_Verbose_Codepatterns ForceAnnealing_goodresults ForceAnnealing_oldresults ForceAnnealing_tocheck ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion GeometryObjects Gui_displays_atomic_force_velocity IndependentFragmentGrids_IntegrationTest JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool JobMarket_unresolvable_hostname_fix ODR_violation_mpqc_open PartialCharges_OrthogonalSummation PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks RotateToPrincipalAxisSystem_UndoRedo StoppableMakroAction Subpackage_levmar Subpackage_vmg ThirdParty_MPQC_rebuilt_buildsystem TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps Ubuntu_1604_changes stable
Last change on this file since 4464ef was 5d8f4f, checked in by Frederik Heber <heber@…>, 9 years ago

Added MoleculeObserver as pendant to AtomObserver for molecules.

  • Property mode set to 100644
File size: 7.7 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 * 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#include "CodePatterns/Observer/GlobalObservableInfo.hpp"
50
51#include "Actions/ActionQueue.hpp"
52#include "Actions/OptionRegistry.hpp"
53
54#include "Fragmentation/Summation/Containers/FragmentationResultContainer.hpp"
55
56#include "MoleculeObserver.hpp"
57
58#include "Potentials/PotentialFactory.hpp"
59#include "Potentials/PotentialRegistry.hpp"
60
61#include "RandomNumbers/RandomNumberDistributionFactory.hpp"
62#include "RandomNumbers/RandomNumberEngineFactory.hpp"
63#include "RandomNumbers/RandomNumberGeneratorFactory.hpp"
64
65#include "Parser/ChangeTracker.hpp"
66#include "Parser/FormatParserStorage.hpp"
67#include "Parser/XmlParser.hpp"
68
69#include "Shapes/ShapeFactory.hpp"
70#include "Shapes/ShapeRegistry.hpp"
71
72#include "UIElements/CommandLineUI/CommandLineParser.hpp"
73#include "UIElements/Menu/MenuDescription.hpp"
74#include "UIElements/UIFactory.hpp"
75#include "World.hpp"
76#include "WorldTime.hpp"
77
78/** In this function all dynamicly allocated member variables to static/global
79 * variables are added to the ignore list of Memory/MemDebug.
80 *
81 * Use this to prevent their listing in the Memory::getState() at the end of the
82 * program. Check with valgrind that truely no memory leak occurs!
83 */
84void AddStaticEntitiestoIgnoreList()
85{
86 // zeroVec and unitVec are global variables (on the stack) but vectorContent
87 // within is situated on the heap and has to be ignored
88 Memory::ignore(zeroVec.get());
89 Memory::ignore(unitVec[0].get());
90 Memory::ignore(unitVec[1].get());
91 Memory::ignore(unitVec[2].get());
92
93 // XmlParser has static instance that uses vectorContent as well
94 Memory::ignore(FormatParser< xml >::defaultAtomInfo.field.get());
95}
96
97/** purges all static (singleton) instances in correct order of dependency.
98 *
99 */
100void purgeStaticInstances()
101{
102 // make sure that ActionQueue is already purged!
103 FragmentationResultContainer::purgeInstance();
104 Chronos::purgeInstance();
105 PotentialFactory::purgeInstance();
106 PotentialRegistry::purgeInstance();
107 RandomNumberDistributionFactory::purgeInstance();
108 RandomNumberEngineFactory::purgeInstance();
109 RandomNumberGeneratorFactory::purgeInstance();
110 ShapeFactory::purgeInstance();
111 ShapeRegistry::purgeInstance();
112 FormatParserStorage::purgeInstance();
113 ChangeTracker::purgeInstance();
114 World::purgeInstance();
115 AtomObserver::purgeInstance();
116 MoleculeObserver::purgeInstance();
117 MenuDescription::purgeInstance();
118 UIFactory::purgeInstance();
119 CommandLineParser::purgeInstance();
120 logger::purgeInstance();
121 errorLogger::purgeInstance();
122 WorldTime::purgeInstance();
123}
124
125void stopAndPurgeQueue()
126{
127#ifdef HAVE_ACTION_THREAD
128 // adding a wait here such that ActionQueue's run_thread is done any may stop
129 waitQueue();
130#endif
131 MoleCuilder::ActionQueue::purgeInstance();
132 MoleCuilder::OptionRegistry::purgeInstance();
133}
134
135void printTimings(const MoleCuilder::ActionQueue::ActionTokens_t &tokens);
136
137/** Cleans all singleton instances in an orderly fashion.
138 * C++ does not guarantee any specific sequence of removal of single instances
139 * which have static/global variables. Some singletons depend on others hence we
140 * ascertain a specific ordering here, which is is used via the atexit() hook.
141 */
142void cleanUp()
143{
144 // stop queue
145 const MoleCuilder::ActionQueue::ActionTokens_t tokens = MoleCuilder::ActionQueue::getInstance().getListOfActions();
146 stopAndPurgeQueue();
147 // give timings per Action, requires still present Chronos
148 printTimings(tokens);
149
150 // purge static instances from memory
151 purgeStaticInstances();
152 // put some static variables' dynamic contents on the Memory::ignore map to avoid their
153 // admonishing lateron
154 AddStaticEntitiestoIgnoreList();
155#ifdef LOG_OBSERVER
156 cout << observerLog().getLog();
157#endif
158#ifndef NDEBUG
159 // CodePatterns always initializes observerLog except with NDEBUG
160 ObserverLog::purgeInstance();
161 GlobalObservableInfo::purgeInstance();
162#endif
163 Memory::getState();
164}
165
166/** We give a list of all times per action and a total time.
167 *
168 * We require a list of Action tokens such that we do not access the ActionQueue.
169 * Timings are printed when Actions have all been performed, hence the queue should
170 * already be purged and we cannot access it anymore.
171 *
172 * \param tokens
173 */
174void printTimings(const MoleCuilder::ActionQueue::ActionTokens_t &tokens)
175{
176// const MoleCuilder::ActionQueue::ActionTokens_t tokens = MoleCuilder::ActionQueue::getInstance().getListOfActions();
177 const Chronos &Chron = Chronos::getInstance();
178 if (!DoLog(2)) {
179 std::cout << "(Non-zero) Times used per Action [seconds]:" << std::endl;
180 for (MoleCuilder::ActionQueue::ActionTokens_t::const_iterator iter = tokens.begin();
181 iter != tokens.end(); ++iter)
182 if (Chron.getTime(*iter) != 0.) { // dont give if action has not been used
183 std::cout << " " << setiosflags(ios::left) << setw(24) << setfill('.') << *iter;
184 std::cout << setiosflags(ios::left)
185#ifdef HAVE_SYS_TIMES_H
186 << setprecision(3)
187#else
188 << setprecision(9)
189#endif
190 << fixed << Chron.getTime(*iter) << std::endl;
191 }
192 } else {
193 std::cout << "Measured times [seconds]:" << std::endl;
194 const Chronos::TimekeepingMap &timemap = Chron.getTimekeepingMap();
195 for (Chronos::TimekeepingMap::const_iterator iter = timemap.begin();
196 iter != timemap.end();
197 ++iter) {
198 std::cout << " " << setiosflags(ios::left) << setw(24) << setfill('.') << iter->first;
199 std::cout << setiosflags(ios::left)
200#ifdef HAVE_SYS_TIMES_H
201 << setprecision(3)
202#else
203 << setprecision(9)
204#endif
205 << fixed << iter->second << std::endl;
206 }
207 }
208 std::cout << "Total Time: " << Chron.SumUpTotalTime() << " seconds" << std::endl;
209 std::cout << "Total Actions called: " << Chron.SumUpTotalFunctions() << std::endl;
210}
211
212/** Dump current memory chunks.
213 *
214 */
215void dumpMemory()
216{
217 ofstream ost("molecuilder.memdump");
218 Memory::dumpMemory(ost);
219}
220
221/** Save the current World to output files and exit.
222 *
223 * @return retrieved from World::getExitFlag()
224 */
225int saveAll()
226{
227 FormatParserStorage::getInstance().SaveAll();
228 ChangeTracker::getInstance().saveStatus();
229
230 int ExitFlag = World::getInstance().getExitFlag();
231 return (ExitFlag == 1 ? 0 : ExitFlag);
232}
233
234#ifdef HAVE_ACTION_THREAD
235/** Stops the queue such that all Actions are done.
236 *
237 */
238void stopQueue()
239{
240 MoleCuilder::ActionQueue::getInstance().stop();
241}
242
243/** Waits for the queue to idle.
244 *
245 */
246void waitQueue()
247{
248 MoleCuilder::ActionQueue::getInstance().wait();
249}
250#endif
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