C++ FileName::SetFileName方法代码示例

//.........这里部分代码省略.........
      mprinterr("Error: Must only specify 'first' or a reference structure, not both.\n");
      return Action::ERR;
    }
  }
  
  // Create data sets
  std::string name = actionArgs.GetStringKey("name");
  if (name.empty())
    name = init.DSL().GenerateDefaultName("Contacts");
  numnative_ = init.DSL().AddSet(DataSet::INTEGER, MetaData(name, "native"));
  nonnative_ = init.DSL().AddSet(DataSet::INTEGER, MetaData(name, "nonnative"));
  if (outfile != 0) {
    outfile->AddDataSet(numnative_);
    outfile->AddDataSet(nonnative_);
  }
  if (numnative_ == 0 || nonnative_ == 0) return Action::ERR;
  if (actionArgs.hasKey("mindist")) {
    mindist_ = init.DSL().AddSet(DataSet::DOUBLE, MetaData(name, "mindist"));
    if (mindist_ == 0) return Action::ERR;
    if (outfile != 0) outfile->AddDataSet(mindist_);
  }
  if (actionArgs.hasKey("maxdist")) {
    maxdist_ = init.DSL().AddSet(DataSet::DOUBLE, MetaData(name, "maxdist"));
    if (maxdist_ == 0) return Action::ERR;
    if (outfile != 0) outfile->AddDataSet(maxdist_);
  }
  DataFile *natmapfile = 0, *nonmapfile = 0;
  if (actionArgs.hasKey("map")) {
    nativeMap_ = (DataSet_MatrixDbl*)init.DSL().AddSet(DataSet::MATRIX_DBL, MetaData(name, "nativemap"));
    if (nativeMap_ == 0) return Action::ERR;
    nonnatMap_ = (DataSet_MatrixDbl*)init.DSL().AddSet(DataSet::MATRIX_DBL, MetaData(name, "nonnatmap"));
    if (nonnatMap_ == 0) return Action::ERR;
    FileName mapFilename;
    mapFilename.SetFileName( actionArgs.GetStringKey("mapout") );
    if (!mapFilename.empty()) {
      natmapfile = init.DFL().AddDataFile(mapFilename.PrependFileName("native."));
      if (natmapfile != 0) natmapfile->AddDataSet(nativeMap_);
      nonmapfile = init.DFL().AddDataFile(mapFilename.PrependFileName("nonnative."));
      if (nonmapfile != 0) nonmapfile->AddDataSet(nonnatMap_);
    }
  }
  // Get Masks
  if (Mask1_.SetMaskString( actionArgs.GetMaskNext() )) return Action::ERR;
  std::string mask2 = actionArgs.GetMaskNext();
  if (!mask2.empty()) {
    if (Mask2_.SetMaskString( mask2 )) return Action::ERR;
  }
  mprintf("    NATIVECONTACTS: Mask1='%s'", Mask1_.MaskString());
  if (Mask2_.MaskStringSet())
    mprintf(" Mask2='%s'", Mask2_.MaskString());
  if (determineNativeContacts_) {
    mprintf(", native contacts set up based on");
    if (first_)
      mprintf(" first frame.\n");
    else
      mprintf("'%s'.\n", REF.refName());
  } else {
    mprintf(", skipping native contacts set up.\n");
  }
  if (byResidue_) {
    mprintf("\tContacts will be ignored for residues spaced < %i apart.\n", resoffset_);
    if (nativeMap_ != 0)
      mprintf("\tMap will be printed by residue.\n");
  }
  if (saveNonNative_)
    mprintf("\tSaving non-native contacts as well (may use a lot of memory).\n");

// Action_Spam::init()
Action::RetType Action_Spam::Init(ArgList& actionArgs, TopologyList* PFL, DataSetList* DSL, DataFileList* DFL, int debugIn)
{
  // Always use imaged distances
  InitImaging(true);
  // This is needed everywhere in this function scope
  FileName filename;

  // See if we're doing pure water. If so, we don't need a peak file
  purewater_ = actionArgs.hasKey("purewater");

  if (purewater_) {
    // We still need the cutoff
    double cut = actionArgs.getKeyDouble("cut", 12.0);
    cut2_ = cut * cut;
    doublecut_ = 2 * cut;
    onecut2_ = 1 / cut2_;
    // See if we write to a data file
    datafile_ = actionArgs.GetStringKey("out");
    // Generate the data set name, and hold onto the master data set list
    std::string ds_name = actionArgs.GetStringKey("name");
    if (ds_name.empty())
      ds_name = myDSL_.GenerateDefaultName("SPAM");
    // We only have one data set averaging over every water. Add it here
    myDSL_.AddSet(DataSet::DOUBLE, ds_name, NULL);
    solvname_ = actionArgs.GetStringKey("solv");
    if (solvname_.empty())
      solvname_ = std::string("WAT");
  }else {
    // Get the file name with the peaks defined in it
    filename.SetFileName( actionArgs.GetStringNext() );

    if (filename.empty() || !File::Exists(filename)) {
      mprinterr("Spam: Error: Peak file [%s] does not exist!\n", filename.full());
      return Action::ERR;
    }

    // Get the remaining optional arguments
    solvname_ = actionArgs.GetStringKey("solv");
    if (solvname_.empty())
      solvname_ = std::string("WAT");
    reorder_ = actionArgs.hasKey("reorder");
    bulk_ = actionArgs.getKeyDouble("bulk", 0.0);
    double cut = actionArgs.getKeyDouble("cut", 12.0);
    cut2_ = cut * cut;
    doublecut_ = 2 * cut;
    onecut2_ = 1 / cut2_;
    std::string infoname = actionArgs.GetStringKey("info");
    if (infoname.empty())
      infoname = std::string("spam.info");
    infofile_ = DFL->AddCpptrajFile(infoname, "SPAM info");
    if (infofile_ == 0) return Action::ERR;
    // The default maskstr is the Oxygen atom of the solvent
    summaryfile_ = actionArgs.GetStringKey("summary");
    // Divide site size by 2 to make it half the edge length (or radius)
    site_size_ = actionArgs.getKeyDouble("site_size", 2.5) / 2.0;
    sphere_ = actionArgs.hasKey("sphere");
    // If it's a sphere, square the radius to compare with
    if (sphere_)
      site_size_ *= site_size_;
    datafile_ = actionArgs.GetStringKey("out");
    std::string ds_name = actionArgs.GetStringKey("name");
    if (ds_name.empty())
      ds_name = myDSL_.GenerateDefaultName("SPAM");

    // Parse through the peaks file and extract the peaks
    CpptrajFile peakfile;
    if (peakfile.OpenRead(filename)) {
      mprinterr("SPAM: Error: Could not open %s for reading!\n", filename.full());
      return Action::ERR;
    }
    std::string line = peakfile.GetLine();
    int npeaks = 0;
    while (!line.empty()) {
      if (sscanf(line.c_str(), "%d", &npeaks) != 1) {
        line = peakfile.GetLine();
        continue;
      }
      line = peakfile.GetLine();
      break;
    }
    while (!line.empty()) {
      double x, y, z, dens;
      if (sscanf(line.c_str(), "C %lg %lg %lg %lg", &x, &y, &z, &dens) != 4) {
        line = peakfile.GetLine();
        continue;
      }
      line = peakfile.GetLine();
      peaks_.push_back(Vec3(x, y, z));
    }
    peakfile.CloseFile();
    // Check that our initial number of peaks matches our parsed peaks. Warn
    // otherwise
    if (npeaks != (int)peaks_.size())
      mprinterr("SPAM: Warning: %s claims to have %d peaks, but really has %d!\n",
                filename.full(), npeaks, peaks_.size());
    // Now add all of the data sets
    MetaData md(ds_name);
    for (int i = 0; i < (int)peaks_.size(); i++) {
      md.SetAspect( integerToString(i+1) ); // TODO: Should this be Idx?
//.........这里部分代码省略.........