source: src/cleanUp.cpp@ b3b31e

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 b3b31e was 5aaa43, checked in by Frederik Heber <heber@…>, 12 years ago

FIX: Fixed new copyright line since start of 2013 in CodeChecks test.

  • we must look for either Uni Bonn or myself.
  • added second copyright line since from 1st of Jan 2013 I am not employed by University of Bonn anymore, hence changes to the code are my own copyright.
  • Property mode set to 100644
File size: 6.3 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 * 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
50#include "Actions/ActionHistory.hpp"
51#include "Actions/ActionRegistry.hpp"
52#include "Actions/OptionRegistry.hpp"
53
54#include "RandomNumbers/RandomNumberDistributionFactory.hpp"
55#include "RandomNumbers/RandomNumberEngineFactory.hpp"
56#include "RandomNumbers/RandomNumberGeneratorFactory.hpp"
57
58#include "Parser/ChangeTracker.hpp"
59#include "Parser/FormatParserStorage.hpp"
60#include "Parser/XmlParser.hpp"
61
62#include "Shapes/ShapeFactory.hpp"
63#include "Shapes/ShapeRegistry.hpp"
64
65#include "UIElements/CommandLineUI/CommandLineParser.hpp"
66#include "UIElements/Menu/MenuDescription.hpp"
67#include "UIElements/UIFactory.hpp"
68#include "World.hpp"
69#include "WorldTime.hpp"
70
71/** In this function all dynamicly allocated member variables to static/global
72 * variables are added to the ignore list of Memory/MemDebug.
73 *
74 * Use this to prevent their listing in the Memory::getState() at the end of the
75 * program. Check with valgrind that truely no memory leak occurs!
76 */
77void AddStaticEntitiestoIgnoreList()
78{
79 // zeroVec and unitVec are global variables (on the stack) but vectorContent
80 // within is situated on the heap and has to be ignored
81 Memory::ignore(zeroVec.get());
82 Memory::ignore(unitVec[0].get());
83 Memory::ignore(unitVec[1].get());
84 Memory::ignore(unitVec[2].get());
85
86 // XmlParser has static instance that uses vectorContent as well
87 Memory::ignore(FormatParser< xml >::defaultAtomInfo.field.get());
88}
89
90/** purges all static (singleton) instances in correct order of dependency.
91 *
92 */
93void purgeStaticInstances()
94{
95 Chronos::purgeInstance();
96 RandomNumberDistributionFactory::purgeInstance();
97 RandomNumberEngineFactory::purgeInstance();
98 RandomNumberGeneratorFactory::purgeInstance();
99 ShapeFactory::purgeInstance();
100 ShapeRegistry::purgeInstance();
101 FormatParserStorage::purgeInstance();
102 ChangeTracker::purgeInstance();
103 World::purgeInstance();
104 AtomObserver::purgeInstance();
105 MenuDescription::purgeInstance();
106 UIFactory::purgeInstance();
107 CommandLineParser::purgeInstance();
108 MoleCuilder::ActionRegistry::purgeInstance();
109 MoleCuilder::OptionRegistry::purgeInstance();
110 MoleCuilder::ActionHistory::purgeInstance();
111 logger::purgeInstance();
112 errorLogger::purgeInstance();
113 WorldTime::purgeInstance();
114}
115
116/** Cleans all singleton instances in an orderly fashion.
117 * C++ does not guarantee any specific sequence of removal of single instances
118 * which have static/global variables. Some singletons depend on others hence we
119 * acertain a specific ordering here, which is is used via the atexit() hook.
120 */
121void cleanUp()
122{
123 // give timings per Action
124 printTimings();
125 // purge static instances from memory
126 purgeStaticInstances();
127 // put some static variables' dynamic contents on the Memory::ignore map to avoid their
128 // admonishing lateron
129 AddStaticEntitiestoIgnoreList();
130#ifdef LOG_OBSERVER
131 cout << observerLog().getLog();
132#endif
133#ifndef NDEBUG
134 // CodePatterns always initializes observerLog except with NDEBUG
135 ObserverLog::purgeInstance();
136#endif
137 Memory::getState();
138}
139
140/** We give a list of all times per action and a total time.
141 *
142 */
143void printTimings()
144{
145 const MoleCuilder::ActionRegistry &AR = MoleCuilder::ActionRegistry::getInstance();
146 const Chronos &Chron = Chronos::getInstance();
147 if (!DoLog(2)) {
148 std::cout << "(Non-zero) Times used per Action [seconds]:" << std::endl;
149 for (MoleCuilder::ActionRegistry::const_iterator iter = AR.getBeginIter(); iter != AR.getEndIter(); ++iter)
150 if (Chron.getTime(iter->first) != 0.) { // dont give if action has not been used
151 std::cout << " " << setiosflags(ios::left) << setw(24) << setfill('.') << iter->first;
152 std::cout << setiosflags(ios::left)
153#ifdef HAVE_SYS_TIMES_H
154 << setprecision(3)
155#else
156 << setprecision(9)
157#endif
158 << fixed << Chron.getTime(iter->first) << std::endl;
159 }
160 } else {
161 std::cout << "Measured times [seconds]:" << std::endl;
162 const Chronos::TimekeepingMap &timemap = Chron.getTimekeepingMap();
163 for (Chronos::TimekeepingMap::const_iterator iter = timemap.begin();
164 iter != timemap.end();
165 ++iter) {
166 std::cout << " " << setiosflags(ios::left) << setw(24) << setfill('.') << iter->first;
167 std::cout << setiosflags(ios::left)
168#ifdef HAVE_SYS_TIMES_H
169 << setprecision(3)
170#else
171 << setprecision(9)
172#endif
173 << fixed << iter->second << std::endl;
174 }
175 }
176 std::cout << "Total Time: " << Chron.SumUpTotalTime() << " seconds" << std::endl;
177 std::cout << "Total Actions called: " << Chron.SumUpTotalFunctions() << std::endl;
178}
179
180/** Dump current memory chunks.
181 *
182 */
183void dumpMemory()
184{
185 ofstream ost("molecuilder.memdump");
186 Memory::dumpMemory(ost);
187}
188
189/** Save the current World to output files and exit.
190 *
191 * @return retrieved from World::getExitFlag()
192 */
193int saveAll()
194{
195 FormatParserStorage::getInstance().SaveAll();
196 ChangeTracker::getInstance().saveStatus();
197
198 int ExitFlag = World::getInstance().getExitFlag();
199 return (ExitFlag == 1 ? 0 : ExitFlag);
200}
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