C++ DataSetList::AddOrAppendSets方法代码示例

// DataIO_Std::Read_Mat3x3()
int DataIO_Std::Read_Mat3x3(std::string const& fname, 
                            DataSetList& datasetlist, std::string const& dsname)
{
  // Buffer file
  BufferedLine buffer;
  if (buffer.OpenFileRead( fname )) return 1;
  mprintf("\tAttempting to read 3x3 matrix data.\n");
  // Skip comments
  const char* linebuffer = buffer.Line();
  while (linebuffer != 0 && linebuffer[0] == '#')
    linebuffer = buffer.Line();
  // Check that number of columns (9) is correct.
  int ntokens = buffer.TokenizeLine( SEPARATORS );
  if (ntokens < 1) {
    mprinterr("Error: Could not tokenize line.\n");
    return 1;
  }
  int ncols = ntokens;
  bool hasIndex;
  if (ncols == 9)
    hasIndex = false;
  else if (ncols == 10) {
    hasIndex = true;
    mprintf("Warning: Not reading 3x3 matrix data indices.\n");
  } else {
    mprinterr("Error: Expected 9 columns of 3x3 matrix data, got %i.\n", ncols);
    return 1;
  }
  // Create data set
  DataSet_Mat3x3* ds = new DataSet_Mat3x3();
  if (ds == 0) return 1;
  ds->SetMeta( dsname );
  // Read 3x3 matrix data
  double mat[9];
  std::fill(mat, mat, 0.0);
  size_t ndata = 0;
  while (linebuffer != 0) {
    if (hasIndex)
      ntokens = sscanf(linebuffer, "%*f %lf %lf %lf %lf %lf %lf %lf %lf %lf",
                       mat, mat+1, mat+2, mat+3, mat+4, mat+5, mat+6, mat+7, mat+8);
    else
      ntokens = sscanf(linebuffer, "%lf %lf %lf %lf %lf %lf %lf %lf %lf",
                       mat, mat+1, mat+2, mat+3, mat+4, mat+5, mat+6, mat+7, mat+8);
    if (ntokens != 9) {
      mprinterr("Error: In 3x3 matrix file, line %i: expected 9 values, got %i\n",
                buffer.LineNumber(), ntokens);
      break;
    }
    ds->Add( ndata++, mat ); 
    linebuffer = buffer.Line();
  }
  return (datasetlist.AddOrAppendSets("", DataSetList::Darray(), DataSetList::DataListType(1, ds)));
}

//.........这里部分代码省略.........
      finalE = true;
    // Check for '| TI region  2' to prevent reading duplicate energies
    if ( strncmp(ptr, "| TI region  2", 14) == 0 ) {
      while (ptr != 0 && !(ptr[0] == ' ' && ptr[1] == '-'))
        ptr = buffer.Line();
      if (ptr == 0) return EOF_ERROR();
    }
    // Record set for energy post-processing
    if (imin == 5 && strncmp(ptr, "minimizing", 10) == 0)
      nstep = atoi( ptr + 22 );
    // MAIN OUTPUT ROUTINE
    // If the trigger has been reached print output.
    // For imin0 and imin1 the first trigger will have no data.
    // If the end of the file has been reached print then exit.
    if ( strncmp(ptr, Trigger, 8) == 0 || finalE ) {
      if (frame > -1) {
        // Store all energies present.
        for (int i = 0; i < (int)N_FIELDTYPES; i++) {
          if (EnergyExists[i]) {
            if (inputSets[i] == 0) {
              MetaData md( dsname, Enames[i] );
              md.SetLegend( dsname + "_" + Enames[i] );
              inputSets[i] = new DataSet_double();
              inputSets[i]->SetMeta( md );
            }
            // Since energy terms can appear and vanish over the course of the
            // mdout file, resize if necessary.
            if (frame > (int)inputSets[i]->Size())
              ((DataSet_double*)inputSets[i])->Resize( frame );
            ((DataSet_double*)inputSets[i])->AddElement( Energy[i] );
          }
        }
        TimeVals.push_back( time );
        nstep += ntpr;
      }
      frame++;
      if (finalE) break;
    }
    // Check for NSTEP in minimization or post-processing. Values will be
    // on the next line. NOTE: NSTEP means something different for imin=5.
    if ((imin == 1 || imin == 5) && strncmp(ptr, "   NSTEP", 8) == 0) {
      ptr = buffer.Line(); // Get next line
      //sscanf(ptr, " %6lf    %13lE  %13lE  %13lE", Energy+NSTEP, Energy+EPtot, Energy+RMS, Energy+GMAX);
      sscanf(ptr, " %i %lE %lE %lE", &minStep, Energy+EPtot, Energy+RMS, Energy+GMAX);
      EnergyExists[EPtot] = true;
      EnergyExists[RMS] = true;
      EnergyExists[GMAX] = true;
      ptr = buffer.Line();
    }
    // Tokenize line, scan through until '=' is reached; value after is target.
    int ntokens = buffer.TokenizeLine(" ");
    if (ntokens > 0) {
      int nidx = 0;
      Name[0].clear();
      Name[1].clear();
      for (int tidx = 0; tidx < ntokens; tidx++) {
        const char* tkn = buffer.NextToken();
        if (tkn[0] == '=') {
          FieldType Eindex = getEindex(Name);
          tkn = buffer.NextToken();
          ++tidx;
          if (tkn == 0)
            mprintf("Warning: No numerical value, line %i column %i. Skipping.\n",
                    buffer.LineNumber(), tidx+1);
          else if (tkn[0] == '*' || tkn[0] == 'N') // Assume if number begins with N it is NaN
            mprintf("Warning: Numerical overflow detected, line %i column %i. Skipping.\n",
                     buffer.LineNumber(), tidx+1);
          else {
            if (Eindex != N_FIELDTYPES) {
              Energy[Eindex] = atof( tkn );
              EnergyExists[Eindex] = true;
            }
          }
          nidx = 0;
          Name[0].clear();
          Name[1].clear();
        } else {
          if (nidx > 1) break; // Two tokens, no '=' found. Not an E line.
          Name[nidx++].assign( tkn );
        }
      }
    }
    // Set time
    switch (imin) {
      case 5: time = (double)nstep + t0; break;
      case 1: time = (double)minStep + t0; break;
      case 0: time = ((double)nstep * dt) + t0; break;
    }
    // Read in next line
    ptr = buffer.Line();
  }
  mprintf("\t%i frames\n", frame);
  buffer.CloseFile();
  std::string Xlabel;
  if      (imin == 5) Xlabel.assign("Set");
  else if (imin == 1) Xlabel.assign("Nstep");
  else                Xlabel.assign("Time"); // imin == 0
  if (datasetlist.AddOrAppendSets( Xlabel, TimeVals, inputSets )) return 1;
  return 0;
}

int DataIO_XVG::ReadData(FileName const& fname, 
                         DataSetList& datasetlist, std::string const& dsname)
{
  std::vector<std::string> Legends;
  BufferedLine infile;

  if (infile.OpenFileRead( fname )) return 1;
  const char* ptr = infile.Line();
  if (ptr == 0) return 1;
  // Skip any comments
  while (ptr != 0 && ptr[0] == '#')
    ptr = infile.Line();
  // Try to get set legends
  while (ptr != 0 && ptr[0] == '@') {
    ArgList line(ptr, " \t");
    if (line.Nargs() > 3 && line[1][0] == 's') {
      std::string legend = line.GetStringKey("legend");
      if (!legend.empty()) {
        // Spaces will cause issues with data set selection.
        for (std::string::iterator s = legend.begin(); s != legend.end(); ++s)
          if (*s == ' ') *s = '_';
        Legends.push_back( legend );
      }
    }
    ptr = infile.Line();
  }
  if (Legends.empty()) {
    mprinterr("Error: No set legends found in XVG file.\n");
    return 1;
  }
  if (ptr == 0) {
    mprinterr("Error: No data in XVG file.\n");
    return 1;
  }
  // Create 1 data set for each legend
  DataSetList::DataListType inputSets;
  for (unsigned int i = 0; i != Legends.size(); i++) {
    MetaData md( dsname, i );
    md.SetLegend( Legends[i] );
    DataSet_double* ds = new DataSet_double();
    if (ds == 0) return 1;
    ds->SetMeta( md );
    inputSets.push_back( ds );
  }
  mprintf("\t%s has %zu columns of data.\n", fname.base(), inputSets.size());
  // Should now be positioned at first line of data. Assume first column is time values.
  DataSetList::Darray Xvals;
  int expectedCols = (int)inputSets.size() + 1;
  while (ptr != 0) {
    int ncols = infile.TokenizeLine(" \t");
    if (ncols != expectedCols)
      mprinterr("Error: Line %i: %i columns != expected # cols %i\n", infile.LineNumber(),
                ncols, expectedCols);
    else {
      Xvals.push_back( atof( infile.NextToken() ) );
      for (unsigned int i = 0; i != inputSets.size(); i++)
        ((DataSet_double*)inputSets[i])->AddElement( atof( infile.NextToken() ) );
    }
    ptr = infile.Line();
  }
  infile.CloseFile();
  return (datasetlist.AddOrAppendSets( "", Xvals, inputSets ));
}

// DataIO_Std::Read_Vector()
int DataIO_Std::Read_Vector(std::string const& fname, 
                            DataSetList& datasetlist, std::string const& dsname)
{
  // Buffer file
  BufferedLine buffer;
  if (buffer.OpenFileRead( fname )) return 1;
  mprintf("\tAttempting to read vector data.\n");
  // Skip comments
  const char* linebuffer = buffer.Line();
  while (linebuffer != 0 && linebuffer[0] == '#')
    linebuffer = buffer.Line();
  // Determine format. Expect 3 (VXYZ), 6 (VXYZ OXYZ), or
  // 9 (VXYZ OXYZ VXYZ+OXYZ) values, optionally with indices.
  int ntokens = buffer.TokenizeLine( SEPARATORS );
  int ncols = ntokens; // Number of columns of vector data.
  int nv = 0;          // Number of columns to actually read from (3 or 6).
  bool hasIndex;
  if (ntokens < 1) {
    mprinterr("Error: Could not tokenize line.\n");
    return 1;
  }
  if (ncols == 3 || ncols == 6 || ncols == 9)
    hasIndex = false;
  else if (ncols == 4 || ncols == 7 || ncols == 10) {
    hasIndex = true;
    mprintf("Warning: Not reading vector data indices.\n");
  } else {
    mprinterr("Error: Expected 3, 6, or 9 columns of vector data, got %i.\n", ncols);
    return 1;
  }
  if (ncols >= 6) {
    nv = 6;
    mprintf("\tReading vector X Y Z and origin X Y Z values.\n");
  } else {
    nv = 3;
    mprintf("\tReading vector X Y Z values.\n");
  }
  // Create set
  DataSet_Vector* ds = new DataSet_Vector();
  if (ds == 0) return 1;
  ds->SetMeta( dsname );
  // Read vector data
  double vec[6];
  std::fill(vec, vec+6, 0.0);
  size_t ndata = 0;
  while (linebuffer != 0) {
    if (hasIndex)
      ntokens = sscanf(linebuffer, "%*f %lf %lf %lf %lf %lf %lf",
                       vec, vec+1, vec+2, vec+3, vec+4, vec+5);
    else
      ntokens = sscanf(linebuffer, "%lf %lf %lf %lf %lf %lf",
                       vec, vec+1, vec+2, vec+3, vec+4, vec+5);
    if (ntokens != nv) {
      mprinterr("Error: In vector file, line %i: expected %i values, got %i\n",
                buffer.LineNumber(), nv, ntokens);
      break;
    }
    ds->Add( ndata++, vec ); 
    linebuffer = buffer.Line();
  }
  return (datasetlist.AddOrAppendSets("", DataSetList::Darray(), DataSetList::DataListType(1, ds)));
}

//.........这里部分代码省略.........
      mprinterr("Error: Specified index column %i is out of range (%i columns).\n",
                indexcol_+1, ntoken);
      return 1;
    }
    if (!onlycols_.Empty() && !onlycols_.InRange(indexcol_)) {
      mprinterr("Error: Index column %i specified, but not in given column range '%s'\n",
                indexcol_+1, onlycols_.RangeArg());
      return 1;
    }
  }

  // Determine the type of data stored in each column. Assume numbers should
  // be read with double precision.
  MetaData md( dsname );
  DataSetList::DataListType inputSets;
  unsigned int nsets = 0;
  for (int col = 0; col != ntoken; ++col) {
    std::string token( buffer.NextToken() );
    if (!onlycols_.Empty() && !onlycols_.InRange( col )) {
      mprintf("\tSkipping column %i\n", col+1);
      inputSets.push_back( 0 );
    } else {
      md.SetIdx( col+1 );
      if (hasLabels) md.SetLegend( labels[col] );
      if ( col == indexcol_ ) {
        // Always save the index column as floating point
        inputSets.push_back( new DataSet_double() );
      } else if (validInteger(token)) {
        // Integer number
        inputSets.push_back( datasetlist.Allocate(DataSet::INTEGER) );
      } else if (validDouble(token)) {
        // Floating point number
        inputSets.push_back( new DataSet_double() );
      } else {
        // Assume string. Not allowed for index column.
        if (col == indexcol_) {
          mprintf("Warning: '%s' index column %i has string values. No indices will be read.\n", 
                    buffer.Filename().full(), indexcol_+1);
          indexcol_ = -1;
        }
        inputSets.push_back( new DataSet_string() );
      }
      inputSets.back()->SetMeta( md );
      nsets++;
    }
  }
  if (inputSets.empty() || nsets == 0) {
    mprinterr("Error: No data detected.\n");
    return 1;
  }

  // Read in data
  while (linebuffer != 0) {
    if ( buffer.TokenizeLine( SEPARATORS ) != ntoken ) {
      PrintColumnError(buffer.LineNumber());
      break;
    }
    // Convert data in columns
    for (int i = 0; i < ntoken; ++i) {
      const char* token = buffer.NextToken();
      if (inputSets[i] != 0) {
        if (inputSets[i]->Type() == DataSet::DOUBLE)
          ((DataSet_double*)inputSets[i])->AddElement( atof(token) );
        else if (inputSets[i]->Type() == DataSet::INTEGER)
          ((DataSet_integer*)inputSets[i])->AddElement( atoi(token) );
        else
          ((DataSet_string*)inputSets[i])->AddElement( std::string(token) );
      }
    }
    //Ndata++;
    linebuffer = buffer.Line();
  }
  buffer.CloseFile();
   mprintf("\tDataFile %s has %i columns, %i lines.\n", buffer.Filename().full(),
           ntoken, buffer.LineNumber());

  // Create list containing only data sets.
  DataSetList::DataListType mySets;
  DataSet_double* Xptr = 0;
  for (int idx = 0; idx != (int)inputSets.size(); idx++) {
    if (inputSets[idx] != 0) {
      if ( idx != indexcol_ )
        mySets.push_back( inputSets[idx] );
      else
        Xptr = (DataSet_double*)inputSets[idx];
    }
  }
  mprintf("\tRead %zu data sets.\n", mySets.size());
  std::string Xlabel;
  if (indexcol_ != -1 && indexcol_ < labels.Nargs())
    Xlabel = labels[indexcol_];
  if (Xptr == 0)
    datasetlist.AddOrAppendSets(Xlabel, DataSetList::Darray(), mySets);
  else {
    datasetlist.AddOrAppendSets(Xlabel, Xptr->Data(), mySets);
    delete Xptr;
  }

  return 0;
}