| [949953] | 1 | /* | 
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|  | 2 | * Project: MoleCuilder | 
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|  | 3 | * Description: creates and alters molecular systems | 
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| [0aa122] | 4 | * Copyright (C)  2010-2012 University of Bonn. All rights reserved. | 
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| [5aaa43] | 5 | * Copyright (C)  2013 Frederik Heber. All rights reserved. | 
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| [94d5ac6] | 6 | * | 
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|  | 7 | * | 
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|  | 8 | *   This file is part of MoleCuilder. | 
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|  | 9 | * | 
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|  | 10 | *    MoleCuilder is free software: you can redistribute it and/or modify | 
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|  | 11 | *    it under the terms of the GNU General Public License as published by | 
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|  | 12 | *    the Free Software Foundation, either version 2 of the License, or | 
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|  | 13 | *    (at your option) any later version. | 
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|  | 14 | * | 
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|  | 15 | *    MoleCuilder is distributed in the hope that it will be useful, | 
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|  | 16 | *    but WITHOUT ANY WARRANTY; without even the implied warranty of | 
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|  | 17 | *    MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the | 
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|  | 18 | *    GNU General Public License for more details. | 
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|  | 19 | * | 
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|  | 20 | *    You should have received a copy of the GNU General Public License | 
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|  | 21 | *    along with MoleCuilder.  If not, see <http://www.gnu.org/licenses/>. | 
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| [949953] | 22 | */ | 
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|  | 23 |  | 
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|  | 24 | /* | 
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|  | 25 | * cleanUp.cpp | 
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|  | 26 | * | 
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|  | 27 | *  Created on: Oct 28, 2011 | 
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|  | 28 | *      Author: heber | 
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|  | 29 | */ | 
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|  | 30 |  | 
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|  | 31 | // include config.h | 
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|  | 32 | #ifdef HAVE_CONFIG_H | 
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|  | 33 | #include <config.h> | 
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|  | 34 | #endif | 
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|  | 35 |  | 
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|  | 36 | #include <iostream> | 
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|  | 37 | #include <iomanip> | 
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|  | 38 |  | 
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| [9eb71b3] | 39 | //#include "CodePatterns/MemDebug.hpp" | 
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| [949953] | 40 |  | 
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|  | 41 | #include "cleanUp.hpp" | 
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|  | 42 |  | 
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| [c9c3c9] | 43 | #include "Atom/AtomObserver.hpp" | 
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|  | 44 |  | 
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| [949953] | 45 | #include "CodePatterns/Chronos.hpp" | 
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|  | 46 | #include "CodePatterns/errorlogger.hpp" | 
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|  | 47 | #include "CodePatterns/logger.hpp" | 
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| [856d05] | 48 | #include "CodePatterns/Observer/ObserverLog.hpp" | 
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| [574d377] | 49 | #include "CodePatterns/Observer/GlobalObservableInfo.hpp" | 
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| [949953] | 50 |  | 
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| [628577] | 51 | #include "Actions/ActionQueue.hpp" | 
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| [949953] | 52 | #include "Actions/OptionRegistry.hpp" | 
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|  | 53 |  | 
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| [7f8c9a] | 54 | #include "Fragmentation/Summation/Containers/FragmentationResultContainer.hpp" | 
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|  | 55 |  | 
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| [5d8f4f] | 56 | #include "MoleculeObserver.hpp" | 
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|  | 57 |  | 
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| [96c7d2] | 58 | #include "Potentials/PotentialFactory.hpp" | 
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|  | 59 | #include "Potentials/PotentialRegistry.hpp" | 
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|  | 60 |  | 
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| [949953] | 61 | #include "RandomNumbers/RandomNumberDistributionFactory.hpp" | 
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|  | 62 | #include "RandomNumbers/RandomNumberEngineFactory.hpp" | 
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|  | 63 | #include "RandomNumbers/RandomNumberGeneratorFactory.hpp" | 
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|  | 64 |  | 
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|  | 65 | #include "Parser/ChangeTracker.hpp" | 
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|  | 66 | #include "Parser/FormatParserStorage.hpp" | 
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| [856d05] | 67 | #include "Parser/XmlParser.hpp" | 
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| [949953] | 68 |  | 
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| [ff9e5a] | 69 | #include "Shapes/ShapeFactory.hpp" | 
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|  | 70 | #include "Shapes/ShapeRegistry.hpp" | 
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|  | 71 |  | 
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| [949953] | 72 | #include "UIElements/CommandLineUI/CommandLineParser.hpp" | 
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|  | 73 | #include "UIElements/Menu/MenuDescription.hpp" | 
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|  | 74 | #include "UIElements/UIFactory.hpp" | 
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|  | 75 | #include "World.hpp" | 
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| [856d05] | 76 | #include "WorldTime.hpp" | 
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| [949953] | 77 |  | 
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|  | 78 | /** In this function all dynamicly allocated member variables to static/global | 
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|  | 79 | * variables are added to the ignore list of Memory/MemDebug. | 
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|  | 80 | * | 
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|  | 81 | * Use this to prevent their listing in the Memory::getState() at the end of the | 
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|  | 82 | * program. Check with valgrind that truely no memory leak occurs! | 
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|  | 83 | */ | 
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|  | 84 | void AddStaticEntitiestoIgnoreList() | 
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|  | 85 | { | 
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| [856d05] | 86 | // XmlParser has static instance that uses vectorContent as well | 
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| [9eb71b3] | 87 | //Memory::ignore(FormatParser< xml >::defaultAtomInfo.field.get()); | 
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| [949953] | 88 | } | 
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|  | 89 |  | 
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| [567357] | 90 | /** purges all static (singleton) instances in correct order of dependency. | 
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|  | 91 | * | 
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| [949953] | 92 | */ | 
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| [567357] | 93 | void purgeStaticInstances() | 
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| [949953] | 94 | { | 
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| [415ddd] | 95 | // make sure that ActionQueue is already purged! | 
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| [7f8c9a] | 96 | FragmentationResultContainer::purgeInstance(); | 
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| [949953] | 97 | Chronos::purgeInstance(); | 
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| [96c7d2] | 98 | PotentialFactory::purgeInstance(); | 
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|  | 99 | PotentialRegistry::purgeInstance(); | 
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| [949953] | 100 | RandomNumberDistributionFactory::purgeInstance(); | 
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|  | 101 | RandomNumberEngineFactory::purgeInstance(); | 
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|  | 102 | RandomNumberGeneratorFactory::purgeInstance(); | 
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| [ff9e5a] | 103 | ShapeFactory::purgeInstance(); | 
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|  | 104 | ShapeRegistry::purgeInstance(); | 
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| [949953] | 105 | FormatParserStorage::purgeInstance(); | 
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|  | 106 | ChangeTracker::purgeInstance(); | 
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|  | 107 | World::purgeInstance(); | 
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| [c9c3c9] | 108 | AtomObserver::purgeInstance(); | 
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| [5d8f4f] | 109 | MoleculeObserver::purgeInstance(); | 
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| [949953] | 110 | MenuDescription::purgeInstance(); | 
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|  | 111 | UIFactory::purgeInstance(); | 
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|  | 112 | CommandLineParser::purgeInstance(); | 
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| [567357] | 113 | logger::purgeInstance(); | 
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|  | 114 | errorLogger::purgeInstance(); | 
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| [856d05] | 115 | WorldTime::purgeInstance(); | 
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| [567357] | 116 | } | 
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|  | 117 |  | 
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| [415ddd] | 118 | void stopAndPurgeQueue() | 
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|  | 119 | { | 
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| [74459a] | 120 | #ifdef HAVE_ACTION_THREAD | 
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| [415ddd] | 121 | // adding a wait here such that ActionQueue's run_thread is done any may stop | 
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|  | 122 | waitQueue(); | 
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| [74459a] | 123 | #endif | 
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| [415ddd] | 124 | MoleCuilder::ActionQueue::purgeInstance(); | 
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|  | 125 | MoleCuilder::OptionRegistry::purgeInstance(); | 
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|  | 126 | } | 
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|  | 127 |  | 
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|  | 128 | void printTimings(const MoleCuilder::ActionQueue::ActionTokens_t &tokens); | 
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|  | 129 |  | 
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| [567357] | 130 | /** Cleans all singleton instances in an orderly fashion. | 
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|  | 131 | * C++ does not guarantee any specific sequence of removal of single instances | 
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|  | 132 | * which have static/global variables. Some singletons depend on others hence we | 
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| [415ddd] | 133 | * ascertain a specific ordering here, which is is used via the atexit() hook. | 
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| [567357] | 134 | */ | 
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|  | 135 | void cleanUp() | 
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|  | 136 | { | 
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| [415ddd] | 137 | // stop queue | 
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|  | 138 | const MoleCuilder::ActionQueue::ActionTokens_t tokens = MoleCuilder::ActionQueue::getInstance().getListOfActions(); | 
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|  | 139 | stopAndPurgeQueue(); | 
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|  | 140 | // give timings per Action, requires still present Chronos | 
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|  | 141 | printTimings(tokens); | 
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|  | 142 |  | 
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| [567357] | 143 | // purge static instances from memory | 
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|  | 144 | purgeStaticInstances(); | 
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| [949953] | 145 | // put some static variables' dynamic contents on the Memory::ignore map to avoid their | 
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|  | 146 | // admonishing lateron | 
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|  | 147 | AddStaticEntitiestoIgnoreList(); | 
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|  | 148 | #ifdef LOG_OBSERVER | 
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|  | 149 | cout << observerLog().getLog(); | 
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| [856d05] | 150 | #endif | 
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|  | 151 | #ifndef NDEBUG | 
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| [708277] | 152 | // CodePatterns always initializes observerLog except with NDEBUG | 
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| [856d05] | 153 | ObserverLog::purgeInstance(); | 
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| [574d377] | 154 | GlobalObservableInfo::purgeInstance(); | 
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| [949953] | 155 | #endif | 
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| [9eb71b3] | 156 | //Memory::getState(); | 
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| [949953] | 157 | } | 
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|  | 158 |  | 
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|  | 159 | /** We give a list of all times per action and a total time. | 
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|  | 160 | * | 
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| [415ddd] | 161 | * We require a list of Action tokens such that we do not access the ActionQueue. | 
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|  | 162 | * Timings are printed when Actions have all been performed, hence the queue should | 
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|  | 163 | * already be purged and we cannot access it anymore. | 
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|  | 164 | * | 
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|  | 165 | * \param tokens | 
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| [949953] | 166 | */ | 
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| [415ddd] | 167 | void printTimings(const MoleCuilder::ActionQueue::ActionTokens_t &tokens) | 
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| [949953] | 168 | { | 
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| [415ddd] | 169 | //  const MoleCuilder::ActionQueue::ActionTokens_t tokens = MoleCuilder::ActionQueue::getInstance().getListOfActions(); | 
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| [949953] | 170 | const Chronos &Chron = Chronos::getInstance(); | 
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| [3b0d2a] | 171 | if (!DoLog(2)) { | 
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|  | 172 | std::cout << "(Non-zero) Times used per Action [seconds]:" << std::endl; | 
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| [690741] | 173 | for (MoleCuilder::ActionQueue::ActionTokens_t::const_iterator iter = tokens.begin(); | 
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|  | 174 | iter != tokens.end(); ++iter) | 
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|  | 175 | if (Chron.getTime(*iter) != 0.) { // dont give if action has not been used | 
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|  | 176 | std::cout << "  " << setiosflags(ios::left) << setw(24) << setfill('.') << *iter; | 
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| [3b0d2a] | 177 | std::cout << setiosflags(ios::left) | 
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|  | 178 | #ifdef HAVE_SYS_TIMES_H | 
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|  | 179 | << setprecision(3) | 
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|  | 180 | #else | 
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|  | 181 | << setprecision(9) | 
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|  | 182 | #endif | 
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| [690741] | 183 | << fixed << Chron.getTime(*iter) << std::endl; | 
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| [3b0d2a] | 184 | } | 
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|  | 185 | } else { | 
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|  | 186 | std::cout << "Measured times [seconds]:" << std::endl; | 
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|  | 187 | const Chronos::TimekeepingMap &timemap = Chron.getTimekeepingMap(); | 
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|  | 188 | for (Chronos::TimekeepingMap::const_iterator iter = timemap.begin(); | 
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|  | 189 | iter != timemap.end(); | 
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|  | 190 | ++iter) { | 
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| [949953] | 191 | std::cout << "  " << setiosflags(ios::left) << setw(24) << setfill('.') << iter->first; | 
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| [ddeed2] | 192 | std::cout << setiosflags(ios::left) | 
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|  | 193 | #ifdef HAVE_SYS_TIMES_H | 
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|  | 194 | << setprecision(3) | 
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|  | 195 | #else | 
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|  | 196 | << setprecision(9) | 
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|  | 197 | #endif | 
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| [3b0d2a] | 198 | << fixed << iter->second << std::endl; | 
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| [949953] | 199 | } | 
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| [3b0d2a] | 200 | } | 
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| [949953] | 201 | std::cout << "Total Time: " << Chron.SumUpTotalTime() << " seconds" << std::endl; | 
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|  | 202 | std::cout << "Total Actions called: " << Chron.SumUpTotalFunctions() << std::endl; | 
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|  | 203 | } | 
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| [b5d38d] | 204 |  | 
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|  | 205 | /** Dump current memory chunks. | 
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|  | 206 | * | 
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|  | 207 | */ | 
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|  | 208 | void dumpMemory() | 
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|  | 209 | { | 
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| [9eb71b3] | 210 | //ofstream ost("molecuilder.memdump"); | 
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|  | 211 | //Memory::dumpMemory(ost); | 
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| [b5d38d] | 212 | } | 
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|  | 213 |  | 
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|  | 214 | /** Save the current World to output files and exit. | 
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|  | 215 | * | 
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|  | 216 | * @return retrieved from World::getExitFlag() | 
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|  | 217 | */ | 
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|  | 218 | int saveAll() | 
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|  | 219 | { | 
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|  | 220 | FormatParserStorage::getInstance().SaveAll(); | 
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|  | 221 | ChangeTracker::getInstance().saveStatus(); | 
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|  | 222 |  | 
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|  | 223 | int ExitFlag = World::getInstance().getExitFlag(); | 
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|  | 224 | return (ExitFlag == 1 ? 0 : ExitFlag); | 
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|  | 225 | } | 
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| [415ddd] | 226 |  | 
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| [74459a] | 227 | #ifdef HAVE_ACTION_THREAD | 
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| [415ddd] | 228 | /** Stops the queue such that all Actions are done. | 
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|  | 229 | * | 
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|  | 230 | */ | 
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|  | 231 | void stopQueue() | 
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|  | 232 | { | 
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|  | 233 | MoleCuilder::ActionQueue::getInstance().stop(); | 
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|  | 234 | } | 
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|  | 235 |  | 
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|  | 236 | /** Waits for the queue to idle. | 
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|  | 237 | * | 
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|  | 238 | */ | 
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|  | 239 | void waitQueue() | 
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|  | 240 | { | 
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|  | 241 | MoleCuilder::ActionQueue::getInstance().wait(); | 
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|  | 242 | } | 
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| [74459a] | 243 | #endif | 
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