C++ (Cpp) DataFileList Examples

Example #1

File: Analysis_Hist.cpp Project: Amber-MD/cpptraj

// Analysis_Hist::Setup()
Analysis::RetType Analysis_Hist::ExternalSetup(DataSet_1D* dsIn, std::string const& histname,
                                       int setidx, std::string const& outfilenameIn,
                                       bool minArgSetIn, double minIn,
                                       bool maxArgSetIn, double maxIn,
                                       double stepIn, int binsIn, double tempIn,
                                       NormMode normIn,
                                       DataSetList& datasetlist, DataFileList& DFLin)
{
  debug_ = 0;
  if (dsIn == 0) return Analysis::ERR;
  outfilename_ = outfilenameIn;
  outfile_ = DFLin.AddDataFile(outfilename_);
  Temp_ = tempIn; 
  if (Temp_ != -1.0)
    calcFreeE_ = true;
  else
    calcFreeE_ = false;
  gnuplot_ = false;
  normalize_ = normIn;
  circular_ = false;
  nativeOut_ = false;
  minArgSet_ = minArgSetIn;
  if (minArgSet_)
    default_min_ = minIn;
  maxArgSet_ = maxArgSetIn;
  if (maxArgSet_)
    default_max_ = maxIn;
  default_step_ = stepIn;
  default_bins_ = binsIn;
  calcAMD_ = false;
  amddata_ = 0;

  dimensionArgs_.push_back( ArgList(dsIn->Meta().Legend()) ); // Needed for dim label
  histdata_.push_back( dsIn );
  N_dimensions_ = 1;
  std::string setname = histname;
  std::string htype;
  if (calcFreeE_)
    htype = "FreeE_";
  else
    htype = "Hist_";
  if (setname.empty())
    setname = datasetlist.GenerateDefaultName(htype + dsIn->Meta().Name());
  hist_ = datasetlist.AddSet( DataSet::DOUBLE, MetaData(setname, dsIn->Meta().Aspect(), setidx) );
  if (hist_ == 0) return Analysis::ERR;
  hist_->SetLegend(htype + dsIn->Meta().Legend());
  if (outfile_ != 0) outfile_->AddDataSet( hist_ );
  return Analysis::OK;
}

Example #2

File: Action_CheckStructure.cpp Project: rmcgibbo/cpptraj

// Action_CheckStructure::SeparateInit()
int Action_CheckStructure::SeparateInit(bool imageOn, std::string const& mask1,
                                        std::string const& mask2, std::string const& fname,
                                        double cutIn, double offsetIn, bool silentIn,
                                        DataFileList& DFL)
{
  image_.InitImaging( imageOn );
  bondoffset_ = offsetIn;
  nonbondcut2_ = cutIn * cutIn; // Save cutoff squared.
  silent_ = silentIn;
  if (!silent_)
    outfile_ = DFL.AddCpptrajFile(fname, "Structure check", DataFileList::TEXT, true);
  Mask1_.SetMaskString( mask1 );
  if (!mask2.empty())
    Mask2_.SetMaskString( mask2 );
  return 0;
}

Example #3

File: Analysis_KDE.cpp Project: rmcgibbo/cpptraj

Analysis::RetType Analysis_KDE::ExternalSetup(DataSet_1D* dsIn, std::string const& histname,
                                       int setidx, std::string const& outfilenameIn,
                                       bool minArgSetIn, double minIn,
                                       bool maxArgSetIn, double maxIn,
                                       double stepIn, int binsIn, double tempIn,
                                       DataSetList& datasetlist, DataFileList& DFLin)
{
  if (dsIn == 0) return Analysis::ERR;
  data_ = dsIn;
  q_data_ = 0;
  kldiv_ = 0;
  amddata_ = 0;
  bandwidth_ = -1.0;
  minArgSet_ = minArgSetIn;
  if (minArgSet_)
    default_min_ = minIn;
  maxArgSet_ = maxArgSetIn;
  if (maxArgSet_)
    default_max_ = maxIn;
  default_step_ = stepIn;
  default_bins_ = binsIn;
  Temp_ = tempIn;
  if (Temp_ != -1.0)
    calcFreeE_ = true;
  else
    calcFreeE_ = false;
  std::string setname = histname;
  std::string htype;
  if (calcFreeE_)
    htype = "FreeE_";
  else
    htype = "KDE_";
  if (setname.empty())
    setname = datasetlist.GenerateDefaultName(htype + dsIn->Meta().Name());
  DataFile* outfile = DFLin.AddDataFile( outfilenameIn );
  output_ = datasetlist.AddSet(DataSet::DOUBLE, MetaData(setname, dsIn->Meta().Aspect(), setidx));
  if (output_ == 0) return Analysis::ERR;
  output_->SetLegend(htype + dsIn->Meta().Legend());
  if (outfile != 0) outfile->AddDataSet( output_ );
  return Analysis::OK;
}