Changeset 97b825


Ignore:
Timestamp:
Aug 7, 2010, 2:44:24 PM (15 years ago)
Author:
Frederik Heber <heber@…>
Branches:
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
Children:
458447
Parents:
5b4605
Message:

Shortened constructors [Meyers, "Effective C++" item 12]

  • also rearranged some initialization list (one per line).
Files:
37 edited

Legend:

Unmodified
Added
Removed

  • src/BoundaryLineSet.cpp

    r5b4605 r97b825  
    6262 * \param number number of the list
    6363 */
    64 BoundaryLineSet::BoundaryLineSet(BoundaryPointSet * const Point1, BoundaryPointSet * const Point2, const int number)
    65 {
    66   Info FunctionInfo(__func__);
    67   // set number
    68   Nr = number;
     64BoundaryLineSet::BoundaryLineSet(BoundaryPointSet * const Point1, BoundaryPointSet * const Point2, const int number) :
     65  Nr(number),
     66  skipped(false)
     67{
     68  Info FunctionInfo(__func__);
    6969  // set endpoints in ascending order
    7070  SetEndpointsOrdered(endpoints, Point1, Point2);
    … …  
    7272  Point1->AddLine(this); //Taken out, to check whether we can avoid unwanted double adding.
    7373  Point2->AddLine(this); //
    74   // set skipped to false
    75   skipped = false;
    7674  // clear triangles list
    7775  DoLog(0) && (Log() << Verbose(0) << "New Line with endpoints " << *this << "." << endl);

  • src/BoundaryPointSet.cpp

    r5b4605 r97b825  
    2727 */
    2828BoundaryPointSet::BoundaryPointSet() :
    29   LinesCount(0), value(0.), Nr(-1)
     29  LinesCount(0),
     30  value(0.),
     31  Nr(-1)
    3032{
    3133  Info FunctionInfo(__func__);
    … …  
    3840 */
    3941BoundaryPointSet::BoundaryPointSet(TesselPoint * const Walker) :
    40   LinesCount(0), node(Walker), value(0.), Nr(Walker->nr)
     42  LinesCount(0),
     43  node(Walker),
     44  value(0.),
     45  Nr(Walker->nr)
    4146{
    4247  Info FunctionInfo(__func__);

  • src/CandidateForTesselation.cpp

    r5b4605 r97b825  
    3333 */
    3434CandidateForTesselation::CandidateForTesselation(BoundaryLineSet* line) :
    35   BaseLine(line), ThirdPoint(NULL), T(NULL), ShortestAngle(2. * M_PI), OtherShortestAngle(2. * M_PI)
     35  BaseLine(line),
     36  ThirdPoint(NULL),
     37  T(NULL),
     38  ShortestAngle(2. * M_PI),
     39  OtherShortestAngle(2. * M_PI)
    3640{
    3741  Info FunctionInfo(__func__);
    … …  
    4246 */
    4347CandidateForTesselation::CandidateForTesselation(TesselPoint *candidate, BoundaryLineSet* line, BoundaryPointSet* point, const Vector &OptCandidateCenter, const Vector &OtherOptCandidateCenter) :
    44   BaseLine(line), ThirdPoint(point), T(NULL), ShortestAngle(2. * M_PI), OtherShortestAngle(2. * M_PI)
     48  BaseLine(line),
     49  ThirdPoint(point),
     50  T(NULL),
     51  OptCenter(OptCandidateCenter),
     52  OtherOptCenter(OtherOptCandidateCenter),
     53  ShortestAngle(2. * M_PI),
     54  OtherShortestAngle(2. * M_PI)
    4555{
    4656  Info FunctionInfo(__func__);
    47   OptCenter = OptCandidateCenter;
    48   OtherOptCenter = OtherOptCandidateCenter;
    4957};
    5058

  • src/ConfigFileBuffer.cpp

    r5b4605 r97b825  
    5151/** Constructor for ConfigFileBuffer class.
    5252 */
    53 ConfigFileBuffer::ConfigFileBuffer() : buffer(NULL), LineMapping(NULL), CurrentLine(0), NoLines(0)
     53ConfigFileBuffer::ConfigFileBuffer() :
     54    buffer(NULL),
     55    LineMapping(NULL),
     56    CurrentLine(0),
     57    NoLines(0)
    5458{
    5559};
    … …  
    5862 * \param *filename file name
    5963 */
    60 ConfigFileBuffer::ConfigFileBuffer(const char * const filename) : buffer(NULL), LineMapping(NULL), CurrentLine(0), NoLines(0)
     64ConfigFileBuffer::ConfigFileBuffer(const char * const filename) :
     65    buffer(NULL),
     66    LineMapping(NULL),
     67    CurrentLine(0),
     68    NoLines(0)
    6169{
    6270  InitFileBuffer(filename);

  • src/Helpers/Info.cpp

    r5b4605 r97b825  
    1919 * \return Info instance
    2020 */
    21 Info::Info(const char *msg)
     21Info::Info(const char *msg) :
     22  FunctionName(msg)
    2223{
    2324  verbosity++;
    24   FunctionName = msg;
    2525  DoLog(0) && (Log() << Verbose(0) << "Begin of " << FunctionName << endl);
    2626};

  • src/Helpers/errorlogger.cpp

    r5b4605 r97b825  
    2424 */
    2525errorLogger::errorLogger()
    26 {
    27   verbosity = 2;
    28 };
     26{};
    2927
    3028/**
    3129 * Destructor. Better use purgeInstance().
    3230 */
    33 errorLogger::~errorLogger() {
    34   verbosity = 2;
    35 }
     31errorLogger::~errorLogger()
     32{}
    3633
    3734CONSTRUCT_SINGLETON(errorLogger)

  • src/Helpers/logger.cpp

    r5b4605 r97b825  
    2525 */
    2626logger::logger()
    27 {
    28   verbosity = 2;
    29 };
     27{};
    3028
    3129/**
    3230 * Destructor. Better use purgeInstance().
    3331 */
    34 logger::~logger() {
    35   verbosity = 2;
    36 }
     32logger::~logger() {}
    3733
    3834CONSTRUCT_SINGLETON(logger)

  • src/Parser/ChangeTracker.cpp

    r5b4605 r97b825  
    1616 */
    1717ChangeTracker::ChangeTracker() :
    18   Observable("ChangeTracker")
     18  Observable("ChangeTracker"),
     19  isConsistent(true)
    1920{
    20   isConsistent = true;
    2121  World::getInstance().signOn(this);
    2222}

  • src/Parser/FormatParser.cpp

    r5b4605 r97b825  
    1717 */
    1818FormatParser::FormatParser() :
    19   Observer("FormatParser")
     19  Observer("FormatParser"),
     20  saveStream(NULL)
    2021{
    2122  ChangeTracker::getInstance().signOn(this);
    22   saveStream = NULL;
    2323}
    2424

  • src/Parser/MpqcParser.cpp

    r5b4605 r97b825  
    2222 */
    2323MpqcParser::MpqcParser() : HessianPresent(false)
    24 {
    25 
    26 }
     24{}
    2725
    2826/** Destructor of MpqcParser.
    2927 *
    3028 */
    31 MpqcParser::~MpqcParser() {
    32 
    33 }
     29MpqcParser::~MpqcParser()
     30{}
    3431
    3532/** Load an MPQC config file into the World.

  • src/Parser/PcpParser.cpp

    r5b4605 r97b825  
    2424#include "Box.hpp"
    2525
     26
     27PcpParser::StructParallelization::StructParallelization() :
     28  ProcPEGamma(8),
     29  ProcPEPsi(1)
     30{}
     31
     32PcpParser::StructParallelization::~StructParallelization()
     33{}
     34
     35PcpParser::StructPaths::StructPaths() :
     36  databasepath(NULL),
     37  configname(NULL),
     38  mainname(NULL),
     39  defaultpath(NULL),
     40  pseudopotpath(NULL)
     41{}
     42
     43PcpParser::StructPaths::~StructPaths()
     44{}
     45
     46PcpParser::StructSwitches::StructSwitches() :
     47  DoConstrainedMD(0),
     48  DoOutVis(0),
     49  DoOutMes(1),
     50  DoOutNICS(0),
     51  DoOutOrbitals(0),
     52  DoOutCurrent(0),
     53  DoFullCurrent(0),
     54  DoPerturbation(0),
     55  DoWannier(0)
     56{}
     57
     58PcpParser::StructSwitches::~StructSwitches()
     59{}
     60
     61PcpParser::StructLocalizedOrbitals::StructLocalizedOrbitals() :
     62  CommonWannier(0),
     63  SawtoothStart(0.01),
     64  VectorPlane(0),
     65  VectorCut(0),
     66  UseAddGramSch(1),
     67  Seed(1),
     68  EpsWannier(1e-7)
     69{}
     70
     71PcpParser::StructLocalizedOrbitals::~StructLocalizedOrbitals()
     72{}
     73
     74PcpParser::StructStepCounts::StructStepCounts() :
     75  MaxMinStopStep(1),
     76  InitMaxMinStopStep(1),
     77  OutVisStep(10),
     78  OutSrcStep(5),
     79  MaxPsiStep(0),
     80  MaxOuterStep(0),
     81  MaxMinStep(100),
     82  RelEpsTotalEnergy(1e-07),
     83  RelEpsKineticEnergy(1e-05),
     84  MaxMinGapStopStep(0),
     85  MaxInitMinStep(100),
     86  InitRelEpsTotalEnergy(1e-05),
     87  InitRelEpsKineticEnergy(0.0001),
     88  InitMaxMinGapStopStep(0)
     89{}
     90
     91PcpParser::StructStepCounts::~StructStepCounts()
     92{}
     93
     94PcpParser::StructPlaneWaveSpecifics::StructPlaneWaveSpecifics() :
     95  PsiType(0),
     96  MaxPsiDouble(0),
     97  PsiMaxNoUp(0),
     98  PsiMaxNoDown(0),
     99  ECut(128),
     100  MaxLevel(5),
     101  RiemannTensor(0),
     102  LevRFactor(0),
     103  RiemannLevel(0),
     104  Lev0Factor(2),
     105  RTActualUse(0),
     106  AddPsis(0),
     107  RCut(20)
     108{}
     109
     110PcpParser::StructPlaneWaveSpecifics::~StructPlaneWaveSpecifics()
     111{}
     112
    26113/** Constructor of PcpParser.
    27114 *
    28115 */
    29 PcpParser::PcpParser()
    30 {
    31   Parallelization.ProcPEGamma = 8;
    32   Parallelization.ProcPEPsi = 1;
    33 
    34   Paths.databasepath = NULL;
    35   Paths.configname = NULL;
    36   Paths.mainname = NULL;
    37   Paths.defaultpath = NULL;
    38   Paths.pseudopotpath = NULL;
    39 
    40   Switches.DoConstrainedMD = 0;
    41   Switches.DoOutVis = 0;
    42   Switches.DoOutMes = 1;
    43   Switches.DoOutNICS = 0;
    44   Switches.DoOutOrbitals = 0;
    45   Switches.DoOutCurrent = 0;
    46   Switches.DoFullCurrent = 0;
    47   Switches.DoPerturbation = 0;
    48   Switches.DoWannier = 0;
    49 
    50   LocalizedOrbitals.CommonWannier = 0;
    51   LocalizedOrbitals.SawtoothStart = 0.01;
    52   LocalizedOrbitals.VectorPlane = 0;
    53   LocalizedOrbitals.VectorCut = 0;
    54   LocalizedOrbitals.UseAddGramSch = 1;
    55   LocalizedOrbitals.Seed = 1;
    56   LocalizedOrbitals.EpsWannier = 1e-7;
    57 
    58   StepCounts.MaxMinStopStep = 1;
    59   StepCounts.InitMaxMinStopStep = 1;
    60   StepCounts.OutVisStep = 10;
    61   StepCounts.OutSrcStep = 5;
    62   StepCounts.MaxPsiStep = 0;
    63   StepCounts.MaxOuterStep = 0;
    64   StepCounts.MaxMinStep = 100;
    65   StepCounts.RelEpsTotalEnergy = 1e-07;
    66   StepCounts.RelEpsKineticEnergy = 1e-05;
    67   StepCounts.MaxMinGapStopStep = 0;
    68   StepCounts.MaxInitMinStep = 100;
    69   StepCounts.InitRelEpsTotalEnergy = 1e-05;
    70   StepCounts.InitRelEpsKineticEnergy = 0.0001;
    71   StepCounts.InitMaxMinGapStopStep = 0;
    72 
    73   PlaneWaveSpecifics.PsiType = 0;
    74   PlaneWaveSpecifics.MaxPsiDouble = 0;
    75   PlaneWaveSpecifics.PsiMaxNoUp = 0;
    76   PlaneWaveSpecifics.PsiMaxNoDown = 0;
    77   PlaneWaveSpecifics.ECut = 128;
    78   PlaneWaveSpecifics.MaxLevel = 5;
    79   PlaneWaveSpecifics.RiemannTensor = 0;
    80   PlaneWaveSpecifics.LevRFactor = 0;
    81   PlaneWaveSpecifics.RiemannLevel = 0;
    82   PlaneWaveSpecifics.Lev0Factor = 2;
    83   PlaneWaveSpecifics.RTActualUse = 0;
    84   PlaneWaveSpecifics.AddPsis = 0;
    85   PlaneWaveSpecifics.RCut = 20;
    86   PlaneWaveSpecifics.PsiType = 0;
    87 
    88   FastParsing = false;
    89 
    90   Deltat = 0.01;
    91   IsAngstroem = 1;
    92   RelativeCoord = 0;
    93   StructOpt = 0;
    94   MaxTypes = 0;
    95 }
     116PcpParser::PcpParser() :
     117  FastParsing(false),
     118  Deltat(0.01),
     119  IsAngstroem(1),
     120  RelativeCoord(0),
     121  StructOpt(0),
     122  MaxTypes(0)
     123{}
    96124
    97125/** Destructor of PcpParser.

  • src/Parser/PcpParser.hpp

    r5b4605 r97b825  
    3131  void CalculateOrbitals(vector<atom *> &allatoms);
    3232
    33   struct StructParallelization {
     33  class StructParallelization {
     34  public:
     35    StructParallelization();
     36    ~StructParallelization();
     37
    3438    int ProcPEGamma;
    3539    int ProcPEPsi;
    … …  
    3943   * Contains all the paths and names
    4044   */
    41   struct StructPaths {
     45  class StructPaths {
     46  public:
     47    StructPaths();
     48    ~StructPaths();
     49
    4250    char *databasepath;
    4351    char *configname;
    … …  
    5058   * Contains all Do/Don't switches
    5159   */
    52   struct StructSwitches {
     60  class StructSwitches {
     61  public:
     62    StructSwitches();
     63    ~StructSwitches();
     64
    5365    int DoConstrainedMD;
    5466    int DoOutVis;
    … …  
    6577   * Contains parameters regarding localization of orbitals or magnetic perturbation
    6678   */
    67   struct StructLocalizedOrbitals {
     79  class StructLocalizedOrbitals {
     80  public:
     81    StructLocalizedOrbitals();
     82    ~StructLocalizedOrbitals();
     83
    6884    int CommonWannier;
    6985    double SawtoothStart;
    … …  
    7894   * Contains all step count and other epsilon threshold parameters
    7995   */
    80   struct StructStepCounts {
     96  class StructStepCounts {
     97  public:
     98    StructStepCounts();
     99    ~StructStepCounts();
     100
    81101    int MaxMinStopStep;
    82102    int InitMaxMinStopStep;
    … …  
    101121   * Contains all parameters specific to the plane wave basis set
    102122   */
    103   struct StructPlaneWaveSpecifics {
     123  class StructPlaneWaveSpecifics {
     124  public:
     125    StructPlaneWaveSpecifics();
     126    ~StructPlaneWaveSpecifics();
     127
    104128    int PsiType;
    105129    int MaxPsiDouble;

  • src/Parser/TremoloParser.cpp

    r5b4605 r97b825  
    390390
    391391
    392 TremoloAtomInfoContainer::TremoloAtomInfoContainer() {
    393   F = "0";
    394   stress = "0";
    395   imprData = "-";
    396   GroupMeasureTypeNo = "0";
    397   extType = "-";
    398   name = "-";
    399   resName = "-";
    400   chainID = "0";
    401   resSeq = "0";
    402   occupancy = "0";
    403   tempFactor = "0";
    404   segID = "0";
    405   Charge = "0";
    406   charge = "0";
    407   GrpTypeNo = "0";
    408   torsion = "-";
    409   neighbors = vector<int>(0, 5);
    410 }
     392TremoloAtomInfoContainer::TremoloAtomInfoContainer() :
     393  F("0"),
     394  stress("0"),
     395  imprData("-"),
     396  GroupMeasureTypeNo("0"),
     397  extType("-"),
     398  name("-"),
     399  resName("-"),
     400  chainID("0"),
     401  resSeq("0"),
     402  occupancy("0"),
     403  tempFactor("0"),
     404  segID("0"),
     405  Charge("0"),
     406  charge("0"),
     407  GrpTypeNo("0"),
     408  torsion("-"),
     409  neighbors(vector<int>(0, 5))
     410{}
    411411
    412412void TremoloAtomInfoContainer::set(TremoloKey::atomDataKey key, string value) {

  • src/Parser/XyzParser.cpp

    r5b4605 r97b825  
    2222 * Constructor.
    2323 */
    24 XyzParser::XyzParser() {
    25   comment = "";
    26 }
     24XyzParser::XyzParser() :
     25  comment("")
     26{}
    2727
    2828/**

  • src/ThermoStatContainer.cpp

    r5b4605 r97b825  
    1717 *
    1818 */
    19 ThermoStatContainer::ThermoStatContainer() : Thermostat(4), ThermostatImplemented(NULL),
    20 ThermostatNames(NULL), TempFrequency(2.5), alpha(0.), HooverMass(0.), TargetTemp(0.00095004455), ScaleTempStep(25)
     19ThermoStatContainer::ThermoStatContainer() :
     20  Thermostat(4),
     21  ThermostatImplemented(NULL),
     22  ThermostatNames(NULL),
     23  TempFrequency(2.5),
     24  alpha(0.),
     25  HooverMass(0.),
     26  TargetTemp(0.00095004455),
     27  ScaleTempStep(25)
    2128{
    2229  ThermostatImplemented = new int[MaxThermostats];

  • src/UIElements/Menu/DisplayMenuItem.cpp

    r5b4605 r97b825  
    1616
    1717DisplayMenuItem::DisplayMenuItem(Menu* _menu, StringView *_view):
    18 MenuItem('\0',"",_menu),
    19 view(_view),
    20 title("")
     18  MenuItem('\0',"",_menu),
     19  view(_view),
     20  title("")
    2121{
    2222}

  • src/UIElements/Menu/MenuItem.cpp

    r5b4605 r97b825  
    1818 */
    1919MenuItem::MenuItem(char _trigger, const char* _description,Menu* menu) :
    20 trigger(_trigger),
    21 added(false)
     20  trigger(_trigger),
     21  added(false)
    2222{
    2323  description = new string(_description);

  • src/UIElements/Menu/SeperatorItem.cpp

    r5b4605 r97b825  
    1717
    1818SeperatorItem::SeperatorItem(Menu* menu):
    19 MenuItem('\0',"",menu),
    20 spacer(STD_SEPERATOR_SPACER),
    21 length(STD_MENU_LENGTH)
     19  MenuItem('\0',"",menu),
     20  spacer(STD_SEPERATOR_SPACER),
     21  length(STD_MENU_LENGTH)
    2222{
    2323  // TODO Auto-generated constructor stub
    … …  
    2626
    2727SeperatorItem::SeperatorItem(Menu* menu,char _spacer, int _length):
    28 MenuItem('\0',"",menu),
    29 spacer(_spacer),
    30 length(_length)
     28  MenuItem('\0',"",menu),
     29  spacer(_spacer),
     30  length(_length)
    3131{
    3232  // TODO Auto-generated constructor stub

  • src/UIElements/Menu/SubMenuItem.cpp

    r5b4605 r97b825  
    1111
    1212SubMenuItem::SubMenuItem(char _trigger,const char* _description,Menu* _parent, Menu* _theMenu) :
    13 MenuItem(_trigger,_description,_parent),
    14 theMenu(_theMenu)
     13  MenuItem(_trigger,_description,_parent),
     14  theMenu(_theMenu)
    1515{
    1616}

  • src/UIElements/Menu/TextMenu.cpp

    r5b4605 r97b825  
    113113
    114114TextMenu::LeaveAction::LeaveAction(TextMenu* _menu) :
    115 Action(nameBase+_menu->getTitle()),
    116 menu(_menu)
     115  Action(nameBase+_menu->getTitle()),
     116  menu(_menu)
    117117{}
    118118

  • src/UIElements/QT4/QTUIFactory.cpp

    r5b4605 r97b825  
    2020#include "Helpers/MemDebug.hpp"
    2121
    22 QTUIFactory::QTUIFactory()
     22QTUIFactory::QTUIFactory() :
     23  argc(1)
    2324{
    2425  // For now we just fake the command line parameters to make QT happy
    25   argc=1;
    2626  argv = new char*[1];
    2727  argv[0] = new char[256];

  • src/UIElements/Views/MethodStringView.cpp

    r5b4605 r97b825  
    1313
    1414MethodStringView::MethodStringView(boost::function<string()> _displayMethod) :
    15 StringView(),
    16 displayMethod(_displayMethod)
     15  StringView(),
     16  displayMethod(_displayMethod)
    1717{
    1818  // TODO Auto-generated constructor stub

  • src/UIElements/Views/StreamStringView.cpp

    r5b4605 r97b825  
    1616
    1717StreamStringView::StreamStringView(boost::function<void(ostream *)> _displayMethod) :
    18 StringView(),
    19 displayMethod(_displayMethod)
     18  StringView(),
     19  displayMethod(_displayMethod)
    2020{}
    2121

  • src/atom.cpp

    r5b4605 r97b825  
    2727 */
    2828atom::atom() :
    29   father(this), sort(&nr), mol(0)
     29  father(this),
     30  sort(&nr),
     31  mol(0)
    3032{};
    3133
    … …  
    3335 */
    3436atom::atom(atom *pointer) :
    35     ParticleInfo(pointer),father(pointer), sort(&nr)
     37    ParticleInfo(pointer),
     38    father(pointer),
     39    sort(&nr)
    3640{
    3741  setType(pointer->getType());  // copy element of atom

  • src/atom_atominfo.cpp

    r5b4605 r97b825  
    1515/** Constructor of class AtomInfo.
    1616 */
    17 AtomInfo::AtomInfo() : AtomicElement(NULL) {};
     17AtomInfo::AtomInfo() :
     18  AtomicElement(NULL)
     19{};
    1820
    1921/** Copy constructor of class AtomInfo.
    2022 */
    21 AtomInfo::AtomInfo(const AtomInfo &_atom) : AtomicPosition(_atom.AtomicPosition), AtomicElement(_atom.AtomicElement) {};
     23AtomInfo::AtomInfo(const AtomInfo &_atom) :
     24    AtomicPosition(_atom.AtomicPosition),
     25    AtomicElement(_atom.AtomicElement)
     26{};
    2227
    23 AtomInfo::AtomInfo(const VectorInterface &_v) : AtomicPosition(_v.getPosition()), AtomicElement(NULL)
     28AtomInfo::AtomInfo(const VectorInterface &_v) :
     29    AtomicPosition(_v.getPosition()),
     30    AtomicElement(NULL)
    2431{};
    2532

  • src/atom_bondedparticleinfo.cpp

    r5b4605 r97b825  
    1212/** Constructor of class BondedParticleInfo.
    1313 */
    14 BondedParticleInfo::BondedParticleInfo() : AdaptiveOrder(0), MaxOrder(false) {};
     14BondedParticleInfo::BondedParticleInfo() :
     15  AdaptiveOrder(0),
     16  MaxOrder(false)
     17{};
    1518
    1619/** Destructor of class BondedParticleInfo.

  • src/atom_graphnodeinfo.cpp

    r5b4605 r97b825  
    1212/** Constructor of class GraphNodeInfo.
    1313 */
    14 GraphNodeInfo::GraphNodeInfo() : GraphNr(-1), ComponentNr(0), LowpointNr(-1), SeparationVertex(false), IsCyclic(false), Ancestor(0) {};
     14GraphNodeInfo::GraphNodeInfo() :
     15  GraphNr(-1),
     16  ComponentNr(0),
     17  LowpointNr(-1),
     18  SeparationVertex(false),
     19  IsCyclic(false),
     20  Ancestor(0)
     21{};
    1522
    1623/** Destructor of class GraphNodeInfo.

  • src/atom_particleinfo.cpp

    r5b4605 r97b825  
    1414/** Constructor of ParticleInfo.
    1515 */
    16 ParticleInfo::ParticleInfo() : nr(-1), name("Unknown") {
    17 };
     16ParticleInfo::ParticleInfo() :
     17  nr(-1),
     18  name("Unknown")
     19{};
    1820
    1921ParticleInfo::ParticleInfo(ParticleInfo *pointer) :
    20     nr(pointer->nr),
    21     name(pointer->name)
    22     {}
     22  nr(pointer->nr),
     23  name(pointer->name)
     24{}
    2325
    2426

  • src/atom_trajectoryparticleinfo.cpp

    r5b4605 r97b825  
    1212/** Constructor of class TrajectoryParticleInfo.
    1313 */
    14 TrajectoryParticleInfo::TrajectoryParticleInfo() : FixedIon(0) {};
     14TrajectoryParticleInfo::TrajectoryParticleInfo() :
     15  FixedIon(0)
     16{};
    1517
    1618/** Destructor of class TrajectoryParticleInfo.

  • src/bond.cpp

    r5b4605 r97b825  
    1919/** Empty Constructor for class bond.
    2020 */
    21 bond::bond()
    22   : leftatom(NULL), rightatom(NULL), previous(NULL), next(NULL), HydrogenBond(0),
    23     BondDegree(0), nr(-1), Cyclic(false), Type(Undetermined), Used(white)
    24 {
    25 };
     21bond::bond() :
     22  leftatom(NULL),
     23  rightatom(NULL),
     24  previous(NULL),
     25  next(NULL),
     26  HydrogenBond(0),
     27  BondDegree(0),
     28  nr(-1),
     29  Cyclic(false),
     30  Type(Undetermined),
     31  Used(white)
     32{};
    2633
    2734/** Constructor for class bond, taking right and left bond partner
    … …  
    3138 * \param number increasing index
    3239 */
    33 bond::bond(atom *left, atom *right, const int degree, const int number)
    34   : leftatom(left), rightatom(right), previous(NULL), next(NULL), HydrogenBond(0),
    35     BondDegree(degree), nr(number), Cyclic(false), Type(Undetermined), Used(white)
     40bond::bond(atom *left, atom *right, const int degree, const int number) :
     41  leftatom(left),
     42  rightatom(right),
     43  previous(NULL),
     44  next(NULL),
     45  HydrogenBond(0),
     46  BondDegree(degree),
     47  nr(number),
     48  Cyclic(false),
     49  Type(Undetermined),
     50  Used(white)
    3651{
    3752  if ((left != NULL) && (right != NULL)) {

  • src/bondgraph.cpp

    r5b4605 r97b825  
    2727 * This classes contains typical bond lengths and thus may be used to construct a bond graph for a given molecule.
    2828 */
    29 BondGraph::BondGraph(bool IsA) : BondLengthMatrix(NULL), max_distance(0), IsAngstroem(IsA)
    30 {
    31 };
     29BondGraph::BondGraph(bool IsA) :
     30    BondLengthMatrix(NULL),
     31    max_distance(0),
     32    IsAngstroem(IsA)
     33{};
    3234
    3335/** Destructor of class BondGraph.

  • src/config.cpp

    r5b4605 r97b825  
    3333/** Constructor for config file class.
    3434 */
    35 config::config() : BG(NULL), Thermostats(0), PsiType(0), MaxPsiDouble(0), PsiMaxNoUp(0), PsiMaxNoDown(0), MaxMinStopStep(1), InitMaxMinStopStep(1), ProcPEGamma(8), ProcPEPsi(1),
    36     configname(NULL), FastParsing(false), Deltat(0.01), basis(""), databasepath(NULL), DoConstrainedMD(0), MaxOuterStep(0), mainname(NULL), defaultpath(NULL), pseudopotpath(NULL),
    37     DoOutVis(0), DoOutMes(1), DoOutNICS(0), DoOutOrbitals(0), DoOutCurrent(0), DoFullCurrent(0), DoPerturbation(0), DoWannier(0), CommonWannier(0), SawtoothStart(0.01),
    38     VectorPlane(0), VectorCut(0.), UseAddGramSch(1), Seed(1), OutVisStep(10), OutSrcStep(5), MaxPsiStep(0), EpsWannier(1e-7), MaxMinStep(100), RelEpsTotalEnergy(1e-7),
    39     RelEpsKineticEnergy(1e-5), MaxMinGapStopStep(0), MaxInitMinStep(100), InitRelEpsTotalEnergy(1e-5), InitRelEpsKineticEnergy(1e-4), InitMaxMinGapStopStep(0), ECut(128.),
    40     MaxLevel(5), RiemannTensor(0), LevRFactor(0), RiemannLevel(0), Lev0Factor(2), RTActualUse(0), AddPsis(0), RCut(20.), StructOpt(0), IsAngstroem(1), RelativeCoord(0),
    41     MaxTypes(0) {
     35config::config() :
     36  BG(NULL),
     37  Thermostats(0),
     38  PsiType(0),
     39  MaxPsiDouble(0),
     40  PsiMaxNoUp(0),
     41  PsiMaxNoDown(0),
     42  MaxMinStopStep(1),
     43  InitMaxMinStopStep(1),
     44  ProcPEGamma(8),
     45  ProcPEPsi(1),
     46  configname(NULL),
     47  FastParsing(false),
     48  Deltat(0.01),
     49  basis(""),
     50  databasepath(NULL),
     51  DoConstrainedMD(0),
     52  MaxOuterStep(0),
     53  mainname(NULL),
     54  defaultpath(NULL),
     55  pseudopotpath(NULL),
     56  DoOutVis(0),
     57  DoOutMes(1),
     58  DoOutNICS(0),
     59  DoOutOrbitals(0),
     60  DoOutCurrent(0),
     61  DoFullCurrent(0),
     62  DoPerturbation(0),
     63  DoWannier(0),
     64  CommonWannier(0),
     65  SawtoothStart(0.01),
     66  VectorPlane(0),
     67  VectorCut(0.),
     68  UseAddGramSch(1),
     69  Seed(1),
     70  OutVisStep(10),
     71  OutSrcStep(5),
     72  MaxPsiStep(0),
     73  EpsWannier(1e-7),
     74  MaxMinStep(100),
     75  RelEpsTotalEnergy(1e-7),
     76  RelEpsKineticEnergy(1e-5),
     77  MaxMinGapStopStep(0),
     78  MaxInitMinStep(100),
     79  InitRelEpsTotalEnergy(1e-5),
     80  InitRelEpsKineticEnergy(1e-4),
     81  InitMaxMinGapStopStep(0),
     82  ECut(128.),
     83  MaxLevel(5),
     84  RiemannTensor(0),
     85  LevRFactor(0),
     86  RiemannLevel(0),
     87  Lev0Factor(2),
     88  RTActualUse(0),
     89  AddPsis(0),
     90  RCut(20.),
     91  StructOpt(0),
     92  IsAngstroem(1),
     93  RelativeCoord(0),
     94  MaxTypes(0)
     95{
    4296  mainname = new char[MAXSTRINGSIZE];
    4397  defaultpath = new char[MAXSTRINGSIZE];

  • src/linkedcell.cpp

    r5b4605 r97b825  
    2121/** Constructor for class LinkedCell.
    2222 */
    23 LinkedCell::LinkedCell()
    24 {
    25   LC = NULL;
     23LinkedCell::LinkedCell() :
     24  LC(NULL),
     25  index(-1),
     26  RADIUS(0.)
     27{
    2628  for(int i=0;i<NDIM;i++)
    2729    N[i] = 0;
    28   index = -1;
    29   RADIUS = 0.;
    3030  max.Zero();
    3131  min.Zero();
    … …  
    3636 * \param RADIUS edge length of cells
    3737 */
    38 LinkedCell::LinkedCell(const PointCloud * const set, const double radius)
     38LinkedCell::LinkedCell(const PointCloud * const set, const double radius) :
     39  RADIUS(radius),
     40  LC(NULL),
     41  index(-1)
    3942{
    4043  TesselPoint *Walker = NULL;
    4144
    42   RADIUS = radius;
    43   LC = NULL;
    4445  for(int i=0;i<NDIM;i++)
    4546    N[i] = 0;
    46   index = -1;
    4747  max.Zero();
    4848  min.Zero();
    … …  
    112112 * \param RADIUS edge length of cells
    113113 */
    114 LinkedCell::LinkedCell(LinkedNodes *set, const double radius)
     114LinkedCell::LinkedCell(LinkedNodes *set, const double radius) :
     115  RADIUS(radius),
     116  LC(NULL),
     117  index(-1)
    115118{
    116119  class TesselPoint *Walker = NULL;
    117   RADIUS = radius;
    118   LC = NULL;
    119120  for(int i=0;i<NDIM;i++)
    120121    N[i] = 0;
    121   index = -1;
    122122  max.Zero();
    123123  min.Zero();

  • src/moleculelist.cpp

    r5b4605 r97b825  
    4444MoleculeListClass::MoleculeListClass(World *_world) :
    4545  Observable("MoleculeListClass"),
    46   world(_world)
    47 {
    48   // empty lists
    49   ListOfMolecules.clear();
    50   MaxIndex = 1;
    51 };
     46  world(_world),
     47  MaxIndex(1)
     48{};
    5249
    5350/** Destructor for MoleculeListClass.
    … …  
    953950 */
    954951//MoleculeLeafClass::MoleculeLeafClass(MoleculeLeafClass *Up = NULL, MoleculeLeafClass *Previous = NULL)
    955 MoleculeLeafClass::MoleculeLeafClass(MoleculeLeafClass *PreviousLeaf = NULL)
     952MoleculeLeafClass::MoleculeLeafClass(MoleculeLeafClass *PreviousLeaf = NULL) :
     953  Leaf(NULL),
     954  previous(PreviousLeaf)
    956955{
    957956  //  if (Up != NULL)
    … …  
    960959  //  UpLeaf = Up;
    961960  //  DownLeaf = NULL;
    962   Leaf = NULL;
    963   previous = PreviousLeaf;
    964961  if (previous != NULL) {
    965962    MoleculeLeafClass *Walker = previous->next;

  • src/parser.cpp

    r5b4605 r97b825  
    5959/** Constructor of MatrixContainer class.
    6060 */
    61 MatrixContainer::MatrixContainer() {
    62   Indices = NULL;
     61MatrixContainer::MatrixContainer() :
     62  Indices(NULL)
     63{
    6364  Header = new char*[1];
    6465  Matrix = new double**[1]; // one more each for the total molecule
    … …  
    850851/** Constructor for class HessianMatrix.
    851852 */
    852 HessianMatrix::HessianMatrix() : MatrixContainer()
    853 {
    854    IsSymmetric = true;
    855 }
     853HessianMatrix::HessianMatrix() :
     854  MatrixContainer(),
     855  IsSymmetric(true)
     856{}
    856857
    857858/** Sums the hessian entries with each factor and put into last element of \a ***Matrix.
    … …  
    995996/** Constructor of KeySetsContainer class.
    996997 */
    997 KeySetsContainer::KeySetsContainer() {
    998   KeySets = NULL;
    999   AtomCounter = NULL;
    1000   FragmentCounter = 0;
    1001   Order = 0;
    1002   FragmentsPerOrder = 0;
    1003   OrderSet = NULL;
    1004 };
     998KeySetsContainer::KeySetsContainer() :
     999  KeySets(NULL),
     1000  AtomCounter(NULL),
     1001  FragmentCounter(0),
     1002  Order(0),
     1003  FragmentsPerOrder(0),
     1004  OrderSet(NULL)
     1005{};
    10051006
    10061007/** Destructor of KeySetsContainer class.

  • src/tesselation.cpp

    r5b4605 r97b825  
    4545 */
    4646Tesselation::Tesselation() :
    47   PointsOnBoundaryCount(0), LinesOnBoundaryCount(0), TrianglesOnBoundaryCount(0), LastTriangle(NULL), TriangleFilesWritten(0), InternalPointer(PointsOnBoundary.begin())
     47  PointsOnBoundaryCount(0),
     48  LinesOnBoundaryCount(0),
     49  TrianglesOnBoundaryCount(0),
     50  LastTriangle(NULL),
     51  TriangleFilesWritten(0),
     52  InternalPointer(PointsOnBoundary.begin())
    4853{
    4954  Info FunctionInfo(__func__);

  • tests/regression/Makefile.am

    r5b4605 r97b825  
    33TESTSUITE = $(srcdir)/testsuite
    44
     5max_jobs = 4
     6 
    57check-local: atconfig atlocal package.m4 $(TESTSUITE)
    6                 $(SHELL) '$(TESTSUITE)' $(TESTSUITEFLAGS)
     8        jobs=; \
     9        for flag in $$MAKEFLAGS; do \
     10                case $$flag in \
     11                --* | =*=) ;; \
     12                *j*) jobs="-j$(max_jobs)" ;; \
     13                esac; \
     14        done;
     15        $(SHELL) '$(TESTSUITE)' $$jobs $(TESTSUITEFLAGS)
    716
    817installcheck-local: atconfig atlocal $(TESTSUITE)
    9                 $(SHELL) '$(TESTSUITE)' AUTOTEST_PATH='$(bindir)' \
    10                 $(TESTSUITEFLAGS)
    11      
     18        $(SHELL) '$(TESTSUITE)' AUTOTEST_PATH='$(bindir)' \
     19        $(TESTSUITEFLAGS)
     20
    1221clean-local:
    13                 test ! -f '$(TESTSUITE)' || \
    14                 $(SHELL) '$(TESTSUITE)' --clean
     22        test ! -f '$(TESTSUITE)' || \
     23        $(SHELL) '$(TESTSUITE)' --clean
    1524
    1625AUTOTEST = $(AUTOM4TE) --language=autotest
    1726$(TESTSUITE): $(srcdir)/testsuite.at $(srcdir)/testsuite-*.at
    18                 $(AUTOTEST) -I '$(srcdir)' -o $@.tmp $@.at
    19                 mv $@.tmp $@
     27        $(AUTOTEST) -I '$(srcdir)' -o $@.tmp $@.at
     28        mv $@.tmp $@
    2029
    2130# The `:;' works around a Bash 3.2 bug when the output is not writeable.
    2231$(srcdir)/package.m4: $(top_srcdir)/configure.ac
    23                         :;{ \
    24                                         echo '# Signature of the current package.' && \
    25                                         echo 'm4_define([AT_PACKAGE_NAME],      [@PACKAGE_NAME@])' && \
    26                                         echo 'm4_define([AT_PACKAGE_TARNAME],   [@PACKAGE_TARNAME@])' && \
    27                                         echo 'm4_define([AT_PACKAGE_VERSION],   [@PACKAGE_VERSION@])' && \
    28                                         echo 'm4_define([AT_PACKAGE_STRING],    [@PACKAGE_STRING@])' && \
    29                                         echo 'm4_define([AT_PACKAGE_BUGREPORT], [@PACKAGE_BUGREPORT@])'; \
    30                                 } >'$(srcdir)/package.m4'
     32        :;{ \
     33                echo '# Signature of the current package.' && \
     34                echo 'm4_define([AT_PACKAGE_NAME],      [@PACKAGE_NAME@])' && \
     35                echo 'm4_define([AT_PACKAGE_TARNAME],   [@PACKAGE_TARNAME@])' && \
     36                echo 'm4_define([AT_PACKAGE_VERSION],   [@PACKAGE_VERSION@])' && \
     37                echo 'm4_define([AT_PACKAGE_STRING],    [@PACKAGE_STRING@])' && \
     38                echo 'm4_define([AT_PACKAGE_BUGREPORT], [@PACKAGE_BUGREPORT@])'; \
     39        } >'$(srcdir)/package.m4'
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