| [949953] | 1 | /*
 | 
|---|
 | 2 |  * Project: MoleCuilder
 | 
|---|
 | 3 |  * Description: creates and alters molecular systems
 | 
|---|
| [0aa122] | 4 |  * Copyright (C)  2010-2012 University of Bonn. All rights reserved.
 | 
|---|
| [5aaa43] | 5 |  * Copyright (C)  2013 Frederik Heber. All rights reserved.
 | 
|---|
| [94d5ac6] | 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/>.
 | 
|---|
| [949953] | 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 | 
 | 
|---|
| [c9c3c9] | 43 | #include "Atom/AtomObserver.hpp"
 | 
|---|
 | 44 | 
 | 
|---|
| [949953] | 45 | #include "CodePatterns/Chronos.hpp"
 | 
|---|
 | 46 | #include "CodePatterns/errorlogger.hpp"
 | 
|---|
 | 47 | #include "CodePatterns/logger.hpp"
 | 
|---|
| [856d05] | 48 | #include "CodePatterns/Observer/ObserverLog.hpp"
 | 
|---|
| [949953] | 49 | 
 | 
|---|
| [628577] | 50 | #include "Actions/ActionQueue.hpp"
 | 
|---|
| [949953] | 51 | #include "Actions/OptionRegistry.hpp"
 | 
|---|
 | 52 | 
 | 
|---|
| [7f8c9a] | 53 | #include "Fragmentation/Summation/Containers/FragmentationResultContainer.hpp"
 | 
|---|
 | 54 | 
 | 
|---|
| [96c7d2] | 55 | #include "Potentials/PotentialFactory.hpp"
 | 
|---|
 | 56 | #include "Potentials/PotentialRegistry.hpp"
 | 
|---|
 | 57 | 
 | 
|---|
| [949953] | 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"
 | 
|---|
| [856d05] | 64 | #include "Parser/XmlParser.hpp"
 | 
|---|
| [949953] | 65 | 
 | 
|---|
| [ff9e5a] | 66 | #include "Shapes/ShapeFactory.hpp"
 | 
|---|
 | 67 | #include "Shapes/ShapeRegistry.hpp"
 | 
|---|
 | 68 | 
 | 
|---|
| [949953] | 69 | #include "UIElements/CommandLineUI/CommandLineParser.hpp"
 | 
|---|
 | 70 | #include "UIElements/Menu/MenuDescription.hpp"
 | 
|---|
 | 71 | #include "UIElements/UIFactory.hpp"
 | 
|---|
 | 72 | #include "World.hpp"
 | 
|---|
| [856d05] | 73 | #include "WorldTime.hpp"
 | 
|---|
| [949953] | 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 |  */
 | 
|---|
 | 81 | void 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());
 | 
|---|
| [856d05] | 89 | 
 | 
|---|
 | 90 |   // XmlParser has static instance that uses vectorContent as well
 | 
|---|
 | 91 |   Memory::ignore(FormatParser< xml >::defaultAtomInfo.field.get());
 | 
|---|
| [949953] | 92 | }
 | 
|---|
 | 93 | 
 | 
|---|
| [567357] | 94 | /** purges all static (singleton) instances in correct order of dependency.
 | 
|---|
 | 95 |  *
 | 
|---|
| [949953] | 96 |  */
 | 
|---|
| [567357] | 97 | void purgeStaticInstances()
 | 
|---|
| [949953] | 98 | {
 | 
|---|
| [415ddd] | 99 |   // make sure that ActionQueue is already purged!
 | 
|---|
| [7f8c9a] | 100 |   FragmentationResultContainer::purgeInstance();
 | 
|---|
| [949953] | 101 |   Chronos::purgeInstance();
 | 
|---|
| [96c7d2] | 102 |   PotentialFactory::purgeInstance();
 | 
|---|
 | 103 |   PotentialRegistry::purgeInstance();
 | 
|---|
| [949953] | 104 |   RandomNumberDistributionFactory::purgeInstance();
 | 
|---|
 | 105 |   RandomNumberEngineFactory::purgeInstance();
 | 
|---|
 | 106 |   RandomNumberGeneratorFactory::purgeInstance();
 | 
|---|
| [ff9e5a] | 107 |   ShapeFactory::purgeInstance();
 | 
|---|
 | 108 |   ShapeRegistry::purgeInstance();
 | 
|---|
| [949953] | 109 |   FormatParserStorage::purgeInstance();
 | 
|---|
 | 110 |   ChangeTracker::purgeInstance();
 | 
|---|
 | 111 |   World::purgeInstance();
 | 
|---|
| [c9c3c9] | 112 |   AtomObserver::purgeInstance();
 | 
|---|
| [949953] | 113 |   MenuDescription::purgeInstance();
 | 
|---|
 | 114 |   UIFactory::purgeInstance();
 | 
|---|
 | 115 |   CommandLineParser::purgeInstance();
 | 
|---|
| [567357] | 116 |   logger::purgeInstance();
 | 
|---|
 | 117 |   errorLogger::purgeInstance();
 | 
|---|
| [856d05] | 118 |   WorldTime::purgeInstance();
 | 
|---|
| [567357] | 119 | }
 | 
|---|
 | 120 | 
 | 
|---|
| [415ddd] | 121 | void stopAndPurgeQueue()
 | 
|---|
 | 122 | {
 | 
|---|
| [74459a] | 123 | #ifdef HAVE_ACTION_THREAD
 | 
|---|
| [415ddd] | 124 |   // adding a wait here such that ActionQueue's run_thread is done any may stop
 | 
|---|
 | 125 |   waitQueue();
 | 
|---|
| [74459a] | 126 | #endif
 | 
|---|
| [415ddd] | 127 |   MoleCuilder::ActionQueue::purgeInstance();
 | 
|---|
 | 128 |   MoleCuilder::OptionRegistry::purgeInstance();
 | 
|---|
 | 129 | }
 | 
|---|
 | 130 | 
 | 
|---|
 | 131 | void printTimings(const MoleCuilder::ActionQueue::ActionTokens_t &tokens);
 | 
|---|
 | 132 | 
 | 
|---|
| [567357] | 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
 | 
|---|
| [415ddd] | 136 |  * ascertain a specific ordering here, which is is used via the atexit() hook.
 | 
|---|
| [567357] | 137 |  */
 | 
|---|
 | 138 | void cleanUp()
 | 
|---|
 | 139 | {
 | 
|---|
| [415ddd] | 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 | 
 | 
|---|
| [567357] | 146 |   // purge static instances from memory
 | 
|---|
 | 147 |   purgeStaticInstances(); 
 | 
|---|
| [949953] | 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();
 | 
|---|
| [856d05] | 153 | #endif
 | 
|---|
 | 154 | #ifndef NDEBUG
 | 
|---|
| [708277] | 155 |   // CodePatterns always initializes observerLog except with NDEBUG
 | 
|---|
| [856d05] | 156 |   ObserverLog::purgeInstance();
 | 
|---|
| [949953] | 157 | #endif
 | 
|---|
 | 158 |   Memory::getState();
 | 
|---|
 | 159 | }
 | 
|---|
 | 160 | 
 | 
|---|
 | 161 | /** We give a list of all times per action and a total time.
 | 
|---|
 | 162 |  *
 | 
|---|
| [415ddd] | 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
 | 
|---|
| [949953] | 168 |  */
 | 
|---|
| [415ddd] | 169 | void printTimings(const MoleCuilder::ActionQueue::ActionTokens_t &tokens)
 | 
|---|
| [949953] | 170 | {
 | 
|---|
| [415ddd] | 171 | //  const MoleCuilder::ActionQueue::ActionTokens_t tokens = MoleCuilder::ActionQueue::getInstance().getListOfActions();
 | 
|---|
| [949953] | 172 |   const Chronos &Chron = Chronos::getInstance();
 | 
|---|
| [3b0d2a] | 173 |   if (!DoLog(2)) {
 | 
|---|
 | 174 |     std::cout << "(Non-zero) Times used per Action [seconds]:" << std::endl;
 | 
|---|
| [690741] | 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;
 | 
|---|
| [3b0d2a] | 179 |         std::cout << setiosflags(ios::left)
 | 
|---|
 | 180 | #ifdef HAVE_SYS_TIMES_H
 | 
|---|
 | 181 |               << setprecision(3)
 | 
|---|
 | 182 | #else
 | 
|---|
 | 183 |               << setprecision(9)
 | 
|---|
 | 184 | #endif
 | 
|---|
| [690741] | 185 |               << fixed << Chron.getTime(*iter) << std::endl;
 | 
|---|
| [3b0d2a] | 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) {
 | 
|---|
| [949953] | 193 |       std::cout << "  " << setiosflags(ios::left) << setw(24) << setfill('.') << iter->first;
 | 
|---|
| [ddeed2] | 194 |       std::cout << setiosflags(ios::left)
 | 
|---|
 | 195 | #ifdef HAVE_SYS_TIMES_H
 | 
|---|
 | 196 |           << setprecision(3)
 | 
|---|
 | 197 | #else
 | 
|---|
 | 198 |           << setprecision(9)
 | 
|---|
 | 199 | #endif
 | 
|---|
| [3b0d2a] | 200 |           << fixed << iter->second << std::endl;
 | 
|---|
| [949953] | 201 |     }
 | 
|---|
| [3b0d2a] | 202 |   }
 | 
|---|
| [949953] | 203 |   std::cout << "Total Time: " << Chron.SumUpTotalTime() << " seconds" << std::endl;
 | 
|---|
 | 204 |   std::cout << "Total Actions called: " << Chron.SumUpTotalFunctions() << std::endl;
 | 
|---|
 | 205 | }
 | 
|---|
| [b5d38d] | 206 | 
 | 
|---|
 | 207 | /** Dump current memory chunks.
 | 
|---|
 | 208 |  *
 | 
|---|
 | 209 |  */
 | 
|---|
 | 210 | void 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 |  */
 | 
|---|
 | 220 | int saveAll()
 | 
|---|
 | 221 | {
 | 
|---|
 | 222 |   FormatParserStorage::getInstance().SaveAll();
 | 
|---|
 | 223 |   ChangeTracker::getInstance().saveStatus();
 | 
|---|
 | 224 | 
 | 
|---|
 | 225 |   int ExitFlag = World::getInstance().getExitFlag();
 | 
|---|
 | 226 |   return (ExitFlag == 1 ? 0 : ExitFlag);
 | 
|---|
 | 227 | }
 | 
|---|
| [415ddd] | 228 | 
 | 
|---|
| [74459a] | 229 | #ifdef HAVE_ACTION_THREAD
 | 
|---|
| [415ddd] | 230 | /** Stops the queue such that all Actions are done.
 | 
|---|
 | 231 |  *
 | 
|---|
 | 232 |  */
 | 
|---|
 | 233 | void stopQueue()
 | 
|---|
 | 234 | {
 | 
|---|
 | 235 |   MoleCuilder::ActionQueue::getInstance().stop();
 | 
|---|
 | 236 | }
 | 
|---|
 | 237 | 
 | 
|---|
 | 238 | /** Waits for the queue to idle.
 | 
|---|
 | 239 |  *
 | 
|---|
 | 240 |  */
 | 
|---|
 | 241 | void waitQueue()
 | 
|---|
 | 242 | {
 | 
|---|
 | 243 |   MoleCuilder::ActionQueue::getInstance().wait();
 | 
|---|
 | 244 | }
 | 
|---|
| [74459a] | 245 | #endif
 | 
|---|