C++ DataSet::SetNeedsSync方法代码示例

/** Special version of AddSet that does NOT check if set already exists.
  * Intended for use in Action Setup/DoAction where it is assumed that
  * the Action is setting up DataSets in such a way that there will not
  * be name conflicts, i.e. the DataSet name at least is unique.
  * \param inType type of DataSet to add.
  * \param metaIn DataSet MetaData.
  * \return pointer to successfully set-up DataSet or 0 if error.
  */
DataSet* DataSetList::AddSet_NoCheck(DataSet::DataType inType, MetaData const& metaIn)
{ // TODO Pass in Nframes?
  // Assume list does NOT have copies.
  MetaData meta( metaIn );
  meta.SetEnsembleNum( ensembleNum_ );
  // Allocate DataSet
  TokenPtr token = &(DataArray[inType]);
  if ( token->Alloc == 0) {
    mprinterr("Internal Error: No allocator for DataSet type [%s]\n", token->Description);
    return 0;
  }
  DataSet* DS = (DataSet*)token->Alloc();
  if (DS==0) {
    mprinterr("Internal Error: DataSet %s memory allocation failed.\n", meta.PrintName().c_str());
    return 0;
  }
  // If 1 dim set and time series status not set, set to true, allocate for frames.
  if (meta.TimeSeries() == MetaData::UNKNOWN_TS && DS->Ndim() == 1) {
    meta.SetTimeSeries( MetaData::IS_TS );
    // Also set dimension default
    DS->SetDim(Dimension::X, Dimension(1.0, 1.0, "Frame") );
    //DS->Allocate( DataSet::SizeArray(1, Nframes) );
  }
  // Set up DataSet MetaData
  if ( DS->SetMeta( meta ) ) {
    mprinterr("Error setting up data set %s.\n", meta.PrintName().c_str());
    delete DS;
    return 0;
  }
# ifdef MPI
  if (newSetsNeedSync_) DS->SetNeedsSync( true );
# endif
  // Add to list
  Push_Back(DS);
  return DS;
}

// Action_Density::Init()
Action::RetType Action_Density::Init(ArgList& actionArgs, ActionInit& init, int debugIn)
{
# ifdef MPI
  trajComm_ = init.TrajComm();
# endif
  DataFile* outfile = init.DFL().AddDataFile(actionArgs.GetStringKey("out"), actionArgs);

  std::string dsname = actionArgs.GetStringKey("name");

  if (actionArgs.hasKey("x") ) {
    axis_ = DX;
    area_coord_[0] = DY;
    area_coord_[1] = DZ;
  } else if (actionArgs.hasKey("y") ) {
    axis_ = DY;
    area_coord_[0] = DX;
    area_coord_[1] = DZ;
  } else if (actionArgs.hasKey("z") ) {
    axis_ = DZ;
    area_coord_[0] = DX;
    area_coord_[1] = DY;
  }

  property_ = NUMBER;
  if      (actionArgs.hasKey("number") )   property_ = NUMBER;
  else if (actionArgs.hasKey("mass") )     property_ = MASS;
  else if (actionArgs.hasKey("charge") )   property_ = CHARGE;
  else if (actionArgs.hasKey("electron") ) property_ = ELECTRON;

  binType_ = CENTER;
  if      (actionArgs.hasKey("bincenter")) binType_ = CENTER;
  else if (actionArgs.hasKey("binedge")  ) binType_ = EDGE;

  delta_ = actionArgs.getKeyDouble("delta", 0.01);
  if (delta_ <= 0) {
    mprinterr("Error: Delta must be > 0.0\n");
    return Action::ERR;
  }

  // for compatibility with ptraj, ignored because we rely on the atom code to
  // do the right thing, see Atom.{h,cpp}
  if (actionArgs.hasKey("efile"))
    mprintf("Warning: The 'efile' keyword is deprecated.\n");

  // read the rest of the command line as a series of masks
  std::string maskstr;

  unsigned int idx = 1;
  while ( (maskstr = actionArgs.GetMaskNext() ) != emptystring) {
    masks_.push_back( AtomMask(maskstr) );
    if (dsname.empty())
      dsname = init.DSL().GenerateDefaultName("DENSITY");
    MetaData MD(dsname, "avg", idx);
    MD.SetTimeSeries( MetaData::NOT_TS );
    // Hold average density
    DataSet* ads = init.DSL().AddSet( DataSet::DOUBLE, MD );
    if (ads == 0) return Action::ERR;
    ads->SetLegend( NoWhitespace(masks_.back().MaskExpression()) );
    AvSets_.push_back( ads );
    if (outfile != 0) outfile->AddDataSet( ads );
    // Hold SD density
    MD.SetAspect("sd");
    DataSet* sds = init.DSL().AddSet( DataSet::DOUBLE, MD );
    if (sds == 0) return Action::ERR;
    sds->SetLegend( NoWhitespace("sd(" + masks_.back().MaskExpression() + ")") );
    SdSets_.push_back( sds );
    if (outfile != 0) outfile->AddDataSet( sds );
#   ifdef MPI
    ads->SetNeedsSync( false ); // Populated in Print()
    sds->SetNeedsSync( false );
#   endif
    idx++;
  }
  if (masks_.empty()) {
    // If no masks assume we want total system density.
    if (dsname.empty())
      dsname = actionArgs.GetStringNext();
    density_ = init.DSL().AddSet(DataSet::DOUBLE, dsname, "DENSITY");
    if (density_ == 0) return Action::ERR;
    if (outfile != 0) outfile->AddDataSet( density_ );
    image_.InitImaging( true );
    // Hijack delta for storing sum of masses
    delta_ = 0.0;
  } else {
    // Density selected by mask(s) along an axis
    density_ = 0;
    histograms_.resize(masks_.size() );
  }

  mprintf("    DENSITY:");
  if (density_ == 0) {
    const char* binStr[] = {"center", "edge"};
    mprintf(" Determining %s density for %zu masks.\n", PropertyStr_[property_], masks_.size());
    mprintf("\troutine version: %s\n", ROUTINE_VERSION_STRING);
    mprintf("\tDelta is %f\n", delta_);
    mprintf("\tAxis is %s\n", AxisStr_[axis_]);
    mprintf("\tData set name is '%s'\n", dsname.c_str());
    mprintf("\tData set aspect [avg] holds the mean, aspect [sd] holds standard deviation.\n");
    mprintf("\tBin coordinates will be to bin %s.\n", binStr[binType_]);
//.........这里部分代码省略.........

/** Add a DataSet of specified type, set it up and return pointer to it. 
  * \param inType type of DataSet to add.
  * \param metaIn DataSet MetaData.
  * \return pointer to successfully set-up DataSet or 0 if error.
  */ 
DataSet* DataSetList::AddSet(DataSet::DataType inType, MetaData const& metaIn)
{ // TODO Always generate default name if empty?
# ifdef TIMER
  time_total_.Start();
# endif
  // Do not add to a list with copies
  if (hasCopies_) {
    mprinterr("Internal Error: Attempting to add DataSet (%s) to DataSetList with copies.\n",
              metaIn.PrintName().c_str());
    return 0;
  }
  MetaData meta( metaIn );
  meta.SetEnsembleNum( ensembleNum_ );
# ifdef TIMER
  time_check_.Start();
# endif
  // Check if DataSet with same attributes already present.
  DataSet* DS = CheckForSet(meta);
# ifdef TIMER
  time_check_.Stop();
# endif
  if (DS != 0) {
    mprintf("Warning: DataSet '%s' already present.\n", DS->Meta().PrintName().c_str());
    // NOTE: Should return found dataset?
    return 0; 
  }
  TokenPtr token = &(DataArray[inType]);
  if ( token->Alloc == 0) {
    mprinterr("Internal Error: No allocator for DataSet type [%s]\n", token->Description);
    return 0;
  }
# ifdef TIMER
  time_setup_.Start();
# endif
  DS = (DataSet*)token->Alloc();
  if (DS==0) {
    mprinterr("Internal Error: DataSet %s memory allocation failed.\n", meta.PrintName().c_str());
    return 0;
  }
  // If 1 dim set and time series status not set, set to true.
  if (meta.TimeSeries() == MetaData::UNKNOWN_TS && DS->Ndim() == 1) {
    meta.SetTimeSeries( MetaData::IS_TS );
    // Also set dimension default
    DS->SetDim(Dimension::X, Dimension(1.0, 1.0, "Frame") );
  }
  // Set up dataset 
  if ( DS->SetMeta( meta ) ) {
    mprinterr("Error setting up data set %s.\n", meta.PrintName().c_str());
    delete DS;
    return 0;
  }
# ifdef MPI
  if (newSetsNeedSync_) DS->SetNeedsSync( true );
# endif
# ifdef TIMER
  time_setup_.Stop();
  time_push_.Start();
# endif
  Push_Back(DS);
# ifdef TIMER
  time_push_.Stop();
# endif
  //fprintf(stderr,"ADDED dataset %s\n",dsetName);
  return DS;
}

// Action_Density::Init()
Action::RetType Action_Density::Init(ArgList& actionArgs, ActionInit& init, int debugIn)
{
# ifdef MPI
  if (init.TrajComm().Size() > 1) {
    mprinterr("Error: 'density' action does not work with > 1 thread (%i threads currently).\n",
              init.TrajComm().Size());
    return Action::ERR;
  }
# endif

  DataFile* outfile = init.DFL().AddDataFile(actionArgs.GetStringKey("out"), actionArgs);

  std::string dsname = actionArgs.GetStringKey("name");
  if (dsname.empty())
    dsname = init.DSL().GenerateDefaultName("DENSITY");

  if (actionArgs.hasKey("x") ) {
    axis_ = DX;
    area_coord_[0] = DY;
    area_coord_[1] = DZ;
  } else if (actionArgs.hasKey("y") ) {
    axis_ = DY;
    area_coord_[0] = DX;
    area_coord_[1] = DZ;
  } else if (actionArgs.hasKey("z") ) {
    axis_ = DZ;
    area_coord_[0] = DX;
    area_coord_[1] = DY;
  }

  property_ = NUMBER;
  if (actionArgs.hasKey("number") )   property_ = NUMBER;
  if (actionArgs.hasKey("mass") )     property_ = MASS;
  if (actionArgs.hasKey("charge") )   property_ = CHARGE;
  if (actionArgs.hasKey("electron") ) property_ = ELECTRON;

  delta_ = actionArgs.getKeyDouble("delta", 0.01);

  // for compatibility with ptraj, ignored because we rely on the atom code to
  // do the right thing, see Atom.{h,cpp}
  if (actionArgs.hasKey("efile"))
    mprintf("Warning: The 'efile' keyword is deprecated.\n");

  // read the rest of the command line as a series of masks
  std::string maskstr;

  unsigned int idx = 1;
  while ( (maskstr = actionArgs.GetMaskNext() ) != emptystring) {
    masks_.push_back( AtomMask(maskstr) );
    MetaData MD(dsname, "avg", idx);
    MD.SetTimeSeries( MetaData::NOT_TS );
    // Hold average density
    DataSet* ads = init.DSL().AddSet( DataSet::DOUBLE, MD );
    if (ads == 0) return Action::ERR;
    ads->SetLegend( NoWhitespace(masks_.back().MaskExpression()) );
    AvSets_.push_back( ads );
    if (outfile != 0) outfile->AddDataSet( ads );
    // Hold SD density
    MD.SetAspect("sd");
    DataSet* sds = init.DSL().AddSet( DataSet::DOUBLE, MD );
    if (sds == 0) return Action::ERR;
    sds->SetLegend( NoWhitespace("sd(" + masks_.back().MaskExpression() + ")") );
    SdSets_.push_back( sds );
    if (outfile != 0) outfile->AddDataSet( sds );
#   ifdef MPI
    ads->SetNeedsSync( false ); // Populated in Print()
    sds->SetNeedsSync( false );
#   endif
    idx++;
  }
  if (masks_.empty()) {
    mprinterr("Error: No masks specified.\n");
    return Action::ERR;
  }

  minus_histograms_.resize(masks_.size() );
  plus_histograms_.resize(masks_.size() );

  mprintf("    DENSITY: Determining %s density for %zu masks.\n", PropertyStr_[property_],
          masks_.size());
  mprintf("\troutine version: %s\n", ROUTINE_VERSION_STRING);
  mprintf("\tDelta is %f\n", delta_);
  mprintf("\tAxis is %s\n", AxisStr_[axis_]);
  mprintf("\tData set name is '%s'\n", dsname.c_str());
  if (outfile != 0)
    mprintf("\tOutput to '%s'\n", outfile->DataFilename().full());

  return Action::OK;
}