source: src/cleanUp.cpp@ 30c753

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 30c753 was d103d3, checked in by Frederik Heber <heber@…>, 13 years ago

Added additional check in CodeCheck's project disclaimer for current year in copyright.

  • had to modify all .cpp files to update to 2011.
  • 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) 2010-2011 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 "CodePatterns/Chronos.hpp"
28#include "CodePatterns/errorlogger.hpp"
29#include "CodePatterns/logger.hpp"
30
31#include "Actions/ActionHistory.hpp"
32#include "Actions/ActionRegistry.hpp"
33#include "Actions/OptionRegistry.hpp"
34#include "Actions/ValueStorage.hpp"
35
36#include "RandomNumbers/RandomNumberDistributionFactory.hpp"
37#include "RandomNumbers/RandomNumberEngineFactory.hpp"
38#include "RandomNumbers/RandomNumberGeneratorFactory.hpp"
39
40#include "Parser/ChangeTracker.hpp"
41#include "Parser/FormatParserStorage.hpp"
42
43#include "UIElements/CommandLineUI/CommandLineParser.hpp"
44#include "UIElements/Menu/MenuDescription.hpp"
45#include "UIElements/UIFactory.hpp"
46#include "World.hpp"
47
48/** In this function all dynamicly allocated member variables to static/global
49 * variables are added to the ignore list of Memory/MemDebug.
50 *
51 * Use this to prevent their listing in the Memory::getState() at the end of the
52 * program. Check with valgrind that truely no memory leak occurs!
53 */
54void AddStaticEntitiestoIgnoreList()
55{
56 // zeroVec and unitVec are global variables (on the stack) but vectorContent
57 // within is situated on the heap and has to be ignored
58 Memory::ignore(zeroVec.get());
59 Memory::ignore(unitVec[0].get());
60 Memory::ignore(unitVec[1].get());
61 Memory::ignore(unitVec[2].get());
62}
63
64/** purges all static (singleton) instances in correct order of dependency.
65 *
66 */
67void purgeStaticInstances()
68{
69 Chronos::purgeInstance();
70 RandomNumberDistributionFactory::purgeInstance();
71 RandomNumberEngineFactory::purgeInstance();
72 RandomNumberGeneratorFactory::purgeInstance();
73 FormatParserStorage::purgeInstance();
74 ChangeTracker::purgeInstance();
75 World::purgeInstance();
76 MenuDescription::purgeInstance();
77 UIFactory::purgeInstance();
78 ValueStorage::purgeInstance();
79 CommandLineParser::purgeInstance();
80 MoleCuilder::ActionRegistry::purgeInstance();
81 MoleCuilder::OptionRegistry::purgeInstance();
82 MoleCuilder::ActionHistory::purgeInstance();
83 logger::purgeInstance();
84 errorLogger::purgeInstance();
85}
86
87/** Cleans all singleton instances in an orderly fashion.
88 * C++ does not guarantee any specific sequence of removal of single instances
89 * which have static/global variables. Some singletons depend on others hence we
90 * acertain a specific ordering here, which is is used via the atexit() hook.
91 */
92void cleanUp()
93{
94 // give timings per Action
95 printTimings();
96 // purge static instances from memory
97 purgeStaticInstances();
98 // put some static variables' dynamic contents on the Memory::ignore map to avoid their
99 // admonishing lateron
100 AddStaticEntitiestoIgnoreList();
101#ifdef LOG_OBSERVER
102 cout << observerLog().getLog();
103#endif
104 Memory::getState();
105}
106
107/** We give a list of all times per action and a total time.
108 *
109 */
110void printTimings()
111{
112 const MoleCuilder::ActionRegistry &AR = MoleCuilder::ActionRegistry::getInstance();
113 const Chronos &Chron = Chronos::getInstance();
114 std::cout << "(Non-zero) Times used per Action [seconds]:" << std::endl;
115 for (MoleCuilder::ActionRegistry::const_iterator iter = AR.getBeginIter(); iter != AR.getEndIter(); ++iter)
116 if (Chron.getTime(iter->first) != 0.) { // dont give if action has not been used
117 std::cout << " " << setiosflags(ios::left) << setw(24) << setfill('.') << iter->first;
118 std::cout << setiosflags(ios::left) << setprecision(6) << fixed << Chron.getTime(iter->first) << std::endl;
119 }
120 std::cout << "Total Time: " << Chron.SumUpTotalTime() << " seconds" << std::endl;
121 std::cout << "Total Actions called: " << Chron.SumUpTotalFunctions() << std::endl;
122}
123
124/** Dump current memory chunks.
125 *
126 */
127void dumpMemory()
128{
129 ofstream ost("molecuilder.memdump");
130 Memory::dumpMemory(ost);
131}
132
133/** Save the current World to output files and exit.
134 *
135 * @return retrieved from World::getExitFlag()
136 */
137int saveAll()
138{
139 FormatParserStorage::getInstance().SaveAll();
140 ChangeTracker::getInstance().saveStatus();
141
142 int ExitFlag = World::getInstance().getExitFlag();
143 return (ExitFlag == 1 ? 0 : ExitFlag);
144}
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