source: src/cleanUp.cpp@ 52575c

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 52575c was a55e6f, checked in by Michael Ankele <ankele@…>, 12 years ago

really remove ValueStorage

  • Property mode set to 100644
File size: 4.4 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 * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
6 */
7
8/*
9 * cleanUp.cpp
10 *
11 * Created on: Oct 28, 2011
12 * Author: heber
13 */
14
15// include config.h
16#ifdef HAVE_CONFIG_H
17#include <config.h>
18#endif
19
20#include <iostream>
21#include <iomanip>
22
23#include "CodePatterns/MemDebug.hpp"
24
25#include "cleanUp.hpp"
26
27#include "Atom/AtomObserver.hpp"
28
29#include "CodePatterns/Chronos.hpp"
30#include "CodePatterns/errorlogger.hpp"
31#include "CodePatterns/logger.hpp"
32
33#include "Actions/ActionHistory.hpp"
34#include "Actions/ActionRegistry.hpp"
35#include "Actions/OptionRegistry.hpp"
36
37#include "RandomNumbers/RandomNumberDistributionFactory.hpp"
38#include "RandomNumbers/RandomNumberEngineFactory.hpp"
39#include "RandomNumbers/RandomNumberGeneratorFactory.hpp"
40
41#include "Parser/ChangeTracker.hpp"
42#include "Parser/FormatParserStorage.hpp"
43
44#include "UIElements/CommandLineUI/CommandLineParser.hpp"
45#include "UIElements/Menu/MenuDescription.hpp"
46#include "UIElements/UIFactory.hpp"
47#include "World.hpp"
48
49/** In this function all dynamicly allocated member variables to static/global
50 * variables are added to the ignore list of Memory/MemDebug.
51 *
52 * Use this to prevent their listing in the Memory::getState() at the end of the
53 * program. Check with valgrind that truely no memory leak occurs!
54 */
55void AddStaticEntitiestoIgnoreList()
56{
57 // zeroVec and unitVec are global variables (on the stack) but vectorContent
58 // within is situated on the heap and has to be ignored
59 Memory::ignore(zeroVec.get());
60 Memory::ignore(unitVec[0].get());
61 Memory::ignore(unitVec[1].get());
62 Memory::ignore(unitVec[2].get());
63}
64
65/** purges all static (singleton) instances in correct order of dependency.
66 *
67 */
68void purgeStaticInstances()
69{
70 Chronos::purgeInstance();
71 RandomNumberDistributionFactory::purgeInstance();
72 RandomNumberEngineFactory::purgeInstance();
73 RandomNumberGeneratorFactory::purgeInstance();
74 FormatParserStorage::purgeInstance();
75 ChangeTracker::purgeInstance();
76 World::purgeInstance();
77 AtomObserver::purgeInstance();
78 MenuDescription::purgeInstance();
79 UIFactory::purgeInstance();
80 CommandLineParser::purgeInstance();
81 MoleCuilder::ActionRegistry::purgeInstance();
82 MoleCuilder::OptionRegistry::purgeInstance();
83 MoleCuilder::ActionHistory::purgeInstance();
84 logger::purgeInstance();
85 errorLogger::purgeInstance();
86}
87
88/** Cleans all singleton instances in an orderly fashion.
89 * C++ does not guarantee any specific sequence of removal of single instances
90 * which have static/global variables. Some singletons depend on others hence we
91 * acertain a specific ordering here, which is is used via the atexit() hook.
92 */
93void cleanUp()
94{
95 // give timings per Action
96 printTimings();
97 // purge static instances from memory
98 purgeStaticInstances();
99 // put some static variables' dynamic contents on the Memory::ignore map to avoid their
100 // admonishing lateron
101 AddStaticEntitiestoIgnoreList();
102#ifdef LOG_OBSERVER
103 cout << observerLog().getLog();
104#endif
105 Memory::getState();
106}
107
108/** We give a list of all times per action and a total time.
109 *
110 */
111void printTimings()
112{
113 const MoleCuilder::ActionRegistry &AR = MoleCuilder::ActionRegistry::getInstance();
114 const Chronos &Chron = Chronos::getInstance();
115 std::cout << "(Non-zero) Times used per Action [seconds]:" << std::endl;
116 for (MoleCuilder::ActionRegistry::const_iterator iter = AR.getBeginIter(); iter != AR.getEndIter(); ++iter)
117 if (Chron.getTime(iter->first) != 0.) { // dont give if action has not been used
118 std::cout << " " << setiosflags(ios::left) << setw(24) << setfill('.') << iter->first;
119 std::cout << setiosflags(ios::left) << setprecision(6) << fixed << Chron.getTime(iter->first) << std::endl;
120 }
121 std::cout << "Total Time: " << Chron.SumUpTotalTime() << " seconds" << std::endl;
122 std::cout << "Total Actions called: " << Chron.SumUpTotalFunctions() << std::endl;
123}
124
125/** Dump current memory chunks.
126 *
127 */
128void dumpMemory()
129{
130 ofstream ost("molecuilder.memdump");
131 Memory::dumpMemory(ost);
132}
133
134/** Save the current World to output files and exit.
135 *
136 * @return retrieved from World::getExitFlag()
137 */
138int saveAll()
139{
140 FormatParserStorage::getInstance().SaveAll();
141 ChangeTracker::getInstance().saveStatus();
142
143 int ExitFlag = World::getInstance().getExitFlag();
144 return (ExitFlag == 1 ? 0 : ExitFlag);
145}
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