source: src/cleanUp.cpp@ d93d2c

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 d93d2c was 574d377, checked in by Frederik Heber <heber@…>, 9 years ago

Using static Observable::..NotificationsChannel() functions.

  • Property mode set to 100644
File size: 7.6 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 "Potentials/PotentialFactory.hpp"
57#include "Potentials/PotentialRegistry.hpp"
58
59#include "RandomNumbers/RandomNumberDistributionFactory.hpp"
60#include "RandomNumbers/RandomNumberEngineFactory.hpp"
61#include "RandomNumbers/RandomNumberGeneratorFactory.hpp"
62
63#include "Parser/ChangeTracker.hpp"
64#include "Parser/FormatParserStorage.hpp"
65#include "Parser/XmlParser.hpp"
66
67#include "Shapes/ShapeFactory.hpp"
68#include "Shapes/ShapeRegistry.hpp"
69
70#include "UIElements/CommandLineUI/CommandLineParser.hpp"
71#include "UIElements/Menu/MenuDescription.hpp"
72#include "UIElements/UIFactory.hpp"
73#include "World.hpp"
74#include "WorldTime.hpp"
75
76/** In this function all dynamicly allocated member variables to static/global
77 * variables are added to the ignore list of Memory/MemDebug.
78 *
79 * Use this to prevent their listing in the Memory::getState() at the end of the
80 * program. Check with valgrind that truely no memory leak occurs!
81 */
82void AddStaticEntitiestoIgnoreList()
83{
84 // zeroVec and unitVec are global variables (on the stack) but vectorContent
85 // within is situated on the heap and has to be ignored
86 Memory::ignore(zeroVec.get());
87 Memory::ignore(unitVec[0].get());
88 Memory::ignore(unitVec[1].get());
89 Memory::ignore(unitVec[2].get());
90
91 // XmlParser has static instance that uses vectorContent as well
92 Memory::ignore(FormatParser< xml >::defaultAtomInfo.field.get());
93}
94
95/** purges all static (singleton) instances in correct order of dependency.
96 *
97 */
98void purgeStaticInstances()
99{
100 // make sure that ActionQueue is already purged!
101 FragmentationResultContainer::purgeInstance();
102 Chronos::purgeInstance();
103 PotentialFactory::purgeInstance();
104 PotentialRegistry::purgeInstance();
105 RandomNumberDistributionFactory::purgeInstance();
106 RandomNumberEngineFactory::purgeInstance();
107 RandomNumberGeneratorFactory::purgeInstance();
108 ShapeFactory::purgeInstance();
109 ShapeRegistry::purgeInstance();
110 FormatParserStorage::purgeInstance();
111 ChangeTracker::purgeInstance();
112 World::purgeInstance();
113 AtomObserver::purgeInstance();
114 MenuDescription::purgeInstance();
115 UIFactory::purgeInstance();
116 CommandLineParser::purgeInstance();
117 logger::purgeInstance();
118 errorLogger::purgeInstance();
119 WorldTime::purgeInstance();
120}
121
122void stopAndPurgeQueue()
123{
124#ifdef HAVE_ACTION_THREAD
125 // adding a wait here such that ActionQueue's run_thread is done any may stop
126 waitQueue();
127#endif
128 MoleCuilder::ActionQueue::purgeInstance();
129 MoleCuilder::OptionRegistry::purgeInstance();
130}
131
132void printTimings(const MoleCuilder::ActionQueue::ActionTokens_t &tokens);
133
134/** Cleans all singleton instances in an orderly fashion.
135 * C++ does not guarantee any specific sequence of removal of single instances
136 * which have static/global variables. Some singletons depend on others hence we
137 * ascertain a specific ordering here, which is is used via the atexit() hook.
138 */
139void cleanUp()
140{
141 // stop queue
142 const MoleCuilder::ActionQueue::ActionTokens_t tokens = MoleCuilder::ActionQueue::getInstance().getListOfActions();
143 stopAndPurgeQueue();
144 // give timings per Action, requires still present Chronos
145 printTimings(tokens);
146
147 // purge static instances from memory
148 purgeStaticInstances();
149 // put some static variables' dynamic contents on the Memory::ignore map to avoid their
150 // admonishing lateron
151 AddStaticEntitiestoIgnoreList();
152#ifdef LOG_OBSERVER
153 cout << observerLog().getLog();
154#endif
155#ifndef NDEBUG
156 // CodePatterns always initializes observerLog except with NDEBUG
157 ObserverLog::purgeInstance();
158 GlobalObservableInfo::purgeInstance();
159#endif
160 Memory::getState();
161}
162
163/** We give a list of all times per action and a total time.
164 *
165 * We require a list of Action tokens such that we do not access the ActionQueue.
166 * Timings are printed when Actions have all been performed, hence the queue should
167 * already be purged and we cannot access it anymore.
168 *
169 * \param tokens
170 */
171void printTimings(const MoleCuilder::ActionQueue::ActionTokens_t &tokens)
172{
173// const MoleCuilder::ActionQueue::ActionTokens_t tokens = MoleCuilder::ActionQueue::getInstance().getListOfActions();
174 const Chronos &Chron = Chronos::getInstance();
175 if (!DoLog(2)) {
176 std::cout << "(Non-zero) Times used per Action [seconds]:" << std::endl;
177 for (MoleCuilder::ActionQueue::ActionTokens_t::const_iterator iter = tokens.begin();
178 iter != tokens.end(); ++iter)
179 if (Chron.getTime(*iter) != 0.) { // dont give if action has not been used
180 std::cout << " " << setiosflags(ios::left) << setw(24) << setfill('.') << *iter;
181 std::cout << setiosflags(ios::left)
182#ifdef HAVE_SYS_TIMES_H
183 << setprecision(3)
184#else
185 << setprecision(9)
186#endif
187 << fixed << Chron.getTime(*iter) << std::endl;
188 }
189 } else {
190 std::cout << "Measured times [seconds]:" << std::endl;
191 const Chronos::TimekeepingMap &timemap = Chron.getTimekeepingMap();
192 for (Chronos::TimekeepingMap::const_iterator iter = timemap.begin();
193 iter != timemap.end();
194 ++iter) {
195 std::cout << " " << setiosflags(ios::left) << setw(24) << setfill('.') << iter->first;
196 std::cout << setiosflags(ios::left)
197#ifdef HAVE_SYS_TIMES_H
198 << setprecision(3)
199#else
200 << setprecision(9)
201#endif
202 << fixed << iter->second << std::endl;
203 }
204 }
205 std::cout << "Total Time: " << Chron.SumUpTotalTime() << " seconds" << std::endl;
206 std::cout << "Total Actions called: " << Chron.SumUpTotalFunctions() << std::endl;
207}
208
209/** Dump current memory chunks.
210 *
211 */
212void dumpMemory()
213{
214 ofstream ost("molecuilder.memdump");
215 Memory::dumpMemory(ost);
216}
217
218/** Save the current World to output files and exit.
219 *
220 * @return retrieved from World::getExitFlag()
221 */
222int saveAll()
223{
224 FormatParserStorage::getInstance().SaveAll();
225 ChangeTracker::getInstance().saveStatus();
226
227 int ExitFlag = World::getInstance().getExitFlag();
228 return (ExitFlag == 1 ? 0 : ExitFlag);
229}
230
231#ifdef HAVE_ACTION_THREAD
232/** Stops the queue such that all Actions are done.
233 *
234 */
235void stopQueue()
236{
237 MoleCuilder::ActionQueue::getInstance().stop();
238}
239
240/** Waits for the queue to idle.
241 *
242 */
243void waitQueue()
244{
245 MoleCuilder::ActionQueue::getInstance().wait();
246}
247#endif
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