source: src/cleanUp.cpp@ 6ff62c

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 6ff62c was 708277, checked in by Frederik Heber <heber@…>, 12 years ago

FIX: Using fixed Observer in CodePatterns 1.2.6.

  • we now require CodePatterns 1.2.6.
  • Notifications now use subjectKilled() when the Observable they are associated with is destroyed. This allows Observers that are just sign on to a single channel safely sign off.
  • also, derived Observable classes must not remove their Channels and Notifications by themselves. This is done by the Observable base class. Otherwise, subjectKilled() is not called.
  • changed AtomObserver: Is directly connected to the atom class, AtomInserted and AtomRemoved called in its cstor and dstor. The World has nothing to do with it. However, we have to make sure AtomObserver is purged after World.
  • Fixed also some faulty uses of ObserverLog and we always insert into NotificationChannels with static_cast to Observable for clarity.
  • Property mode set to 100644
File size: 6.2 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 *
6 *
7 * This file is part of MoleCuilder.
8 *
9 * MoleCuilder is free software: you can redistribute it and/or modify
10 * it under the terms of the GNU General Public License as published by
11 * the Free Software Foundation, either version 2 of the License, or
12 * (at your option) any later version.
13 *
14 * MoleCuilder is distributed in the hope that it will be useful,
15 * but WITHOUT ANY WARRANTY; without even the implied warranty of
16 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
17 * GNU General Public License for more details.
18 *
19 * You should have received a copy of the GNU General Public License
20 * along with MoleCuilder. If not, see <http://www.gnu.org/licenses/>.
21 */
22
23/*
24 * cleanUp.cpp
25 *
26 * Created on: Oct 28, 2011
27 * Author: heber
28 */
29
30// include config.h
31#ifdef HAVE_CONFIG_H
32#include <config.h>
33#endif
34
35#include <iostream>
36#include <iomanip>
37
38#include "CodePatterns/MemDebug.hpp"
39
40#include "cleanUp.hpp"
41
42#include "Atom/AtomObserver.hpp"
43
44#include "CodePatterns/Chronos.hpp"
45#include "CodePatterns/errorlogger.hpp"
46#include "CodePatterns/logger.hpp"
47#include "CodePatterns/Observer/ObserverLog.hpp"
48
49#include "Actions/ActionHistory.hpp"
50#include "Actions/ActionRegistry.hpp"
51#include "Actions/OptionRegistry.hpp"
52
53#include "RandomNumbers/RandomNumberDistributionFactory.hpp"
54#include "RandomNumbers/RandomNumberEngineFactory.hpp"
55#include "RandomNumbers/RandomNumberGeneratorFactory.hpp"
56
57#include "Parser/ChangeTracker.hpp"
58#include "Parser/FormatParserStorage.hpp"
59#include "Parser/XmlParser.hpp"
60
61#include "Shapes/ShapeFactory.hpp"
62#include "Shapes/ShapeRegistry.hpp"
63
64#include "UIElements/CommandLineUI/CommandLineParser.hpp"
65#include "UIElements/Menu/MenuDescription.hpp"
66#include "UIElements/UIFactory.hpp"
67#include "World.hpp"
68#include "WorldTime.hpp"
69
70/** In this function all dynamicly allocated member variables to static/global
71 * variables are added to the ignore list of Memory/MemDebug.
72 *
73 * Use this to prevent their listing in the Memory::getState() at the end of the
74 * program. Check with valgrind that truely no memory leak occurs!
75 */
76void AddStaticEntitiestoIgnoreList()
77{
78 // zeroVec and unitVec are global variables (on the stack) but vectorContent
79 // within is situated on the heap and has to be ignored
80 Memory::ignore(zeroVec.get());
81 Memory::ignore(unitVec[0].get());
82 Memory::ignore(unitVec[1].get());
83 Memory::ignore(unitVec[2].get());
84
85 // XmlParser has static instance that uses vectorContent as well
86 Memory::ignore(FormatParser< xml >::defaultAtomInfo.field.get());
87}
88
89/** purges all static (singleton) instances in correct order of dependency.
90 *
91 */
92void purgeStaticInstances()
93{
94 Chronos::purgeInstance();
95 RandomNumberDistributionFactory::purgeInstance();
96 RandomNumberEngineFactory::purgeInstance();
97 RandomNumberGeneratorFactory::purgeInstance();
98 ShapeFactory::purgeInstance();
99 ShapeRegistry::purgeInstance();
100 FormatParserStorage::purgeInstance();
101 ChangeTracker::purgeInstance();
102 World::purgeInstance();
103 AtomObserver::purgeInstance();
104 MenuDescription::purgeInstance();
105 UIFactory::purgeInstance();
106 CommandLineParser::purgeInstance();
107 MoleCuilder::ActionRegistry::purgeInstance();
108 MoleCuilder::OptionRegistry::purgeInstance();
109 MoleCuilder::ActionHistory::purgeInstance();
110 logger::purgeInstance();
111 errorLogger::purgeInstance();
112 WorldTime::purgeInstance();
113}
114
115/** Cleans all singleton instances in an orderly fashion.
116 * C++ does not guarantee any specific sequence of removal of single instances
117 * which have static/global variables. Some singletons depend on others hence we
118 * acertain a specific ordering here, which is is used via the atexit() hook.
119 */
120void cleanUp()
121{
122 // give timings per Action
123 printTimings();
124 // purge static instances from memory
125 purgeStaticInstances();
126 // put some static variables' dynamic contents on the Memory::ignore map to avoid their
127 // admonishing lateron
128 AddStaticEntitiestoIgnoreList();
129#ifdef LOG_OBSERVER
130 cout << observerLog().getLog();
131#endif
132#ifndef NDEBUG
133 // CodePatterns always initializes observerLog except with NDEBUG
134 ObserverLog::purgeInstance();
135#endif
136 Memory::getState();
137}
138
139/** We give a list of all times per action and a total time.
140 *
141 */
142void printTimings()
143{
144 const MoleCuilder::ActionRegistry &AR = MoleCuilder::ActionRegistry::getInstance();
145 const Chronos &Chron = Chronos::getInstance();
146 if (!DoLog(2)) {
147 std::cout << "(Non-zero) Times used per Action [seconds]:" << std::endl;
148 for (MoleCuilder::ActionRegistry::const_iterator iter = AR.getBeginIter(); iter != AR.getEndIter(); ++iter)
149 if (Chron.getTime(iter->first) != 0.) { // dont give if action has not been used
150 std::cout << " " << setiosflags(ios::left) << setw(24) << setfill('.') << iter->first;
151 std::cout << setiosflags(ios::left)
152#ifdef HAVE_SYS_TIMES_H
153 << setprecision(3)
154#else
155 << setprecision(9)
156#endif
157 << fixed << Chron.getTime(iter->first) << std::endl;
158 }
159 } else {
160 std::cout << "Measured times [seconds]:" << std::endl;
161 const Chronos::TimekeepingMap &timemap = Chron.getTimekeepingMap();
162 for (Chronos::TimekeepingMap::const_iterator iter = timemap.begin();
163 iter != timemap.end();
164 ++iter) {
165 std::cout << " " << setiosflags(ios::left) << setw(24) << setfill('.') << iter->first;
166 std::cout << setiosflags(ios::left)
167#ifdef HAVE_SYS_TIMES_H
168 << setprecision(3)
169#else
170 << setprecision(9)
171#endif
172 << fixed << iter->second << std::endl;
173 }
174 }
175 std::cout << "Total Time: " << Chron.SumUpTotalTime() << " seconds" << std::endl;
176 std::cout << "Total Actions called: " << Chron.SumUpTotalFunctions() << std::endl;
177}
178
179/** Dump current memory chunks.
180 *
181 */
182void dumpMemory()
183{
184 ofstream ost("molecuilder.memdump");
185 Memory::dumpMemory(ost);
186}
187
188/** Save the current World to output files and exit.
189 *
190 * @return retrieved from World::getExitFlag()
191 */
192int saveAll()
193{
194 FormatParserStorage::getInstance().SaveAll();
195 ChangeTracker::getInstance().saveStatus();
196
197 int ExitFlag = World::getInstance().getExitFlag();
198 return (ExitFlag == 1 ? 0 : ExitFlag);
199}
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