예제 #1
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/** For each point p, calculate function Kdist(p) which is the distance of
  * the Kth nearest point to p.
  */
void Cluster_DBSCAN::ComputeKdist( int Kval, std::vector<int> const& FramesToCluster ) const {
  std::vector<double> dists;
  std::vector<double> Kdist;
  dists.reserve( FramesToCluster.size() ); 
  Kdist.reserve( FramesToCluster.size() );
  std::string outfilename = k_prefix_ + "Kdist." + integerToString(Kval) + ".dat";
  mprintf("\tDBSCAN: Calculating Kdist(%i), output to %s\n", Kval, outfilename.c_str());
  for (std::vector<int>::const_iterator point = FramesToCluster.begin();
                                        point != FramesToCluster.end();
                                        ++point)
  {
    // Store distances from this point
    dists.clear();
    for (std::vector<int>::const_iterator otherpoint = FramesToCluster.begin();
                                          otherpoint != FramesToCluster.end();
                                          ++otherpoint)
      dists.push_back( FrameDistances_.GetFdist(*point, *otherpoint) );
    // Sort distances - first dist should always be 0
    std::sort(dists.begin(), dists.end());
    Kdist.push_back( dists[Kval] );
  }
  std::sort( Kdist.begin(), Kdist.end() );
  CpptrajFile Outfile;
  Outfile.OpenWrite(outfilename);
  Outfile.Printf("%-8s %1i%-11s\n", "#Point", Kval,"-dist");
  // Write out largest to smallest
  unsigned int ik = 0;
  for (std::vector<double>::reverse_iterator k = Kdist.rbegin(); 
                                             k != Kdist.rend(); ++k, ++ik)
    Outfile.Printf("%8u %12.4f\n", ik, *k);
  Outfile.CloseFile();
}
예제 #2
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// DataIO_Std::WriteData()
int DataIO_Std::WriteData(FileName const& fname, DataSetList const& SetList)
{
  int err = 0;
  if (!SetList.empty()) {
    // Open output file.
    CpptrajFile file;
    if (file.OpenWrite( fname )) return 1;
    // Base write type off first data set dimension FIXME
    if (SetList[0]->Group() == DataSet::CLUSTERMATRIX) {
      // Special case of 2D - may have sieved frames.
      err = WriteCmatrix(file, SetList);
    } else if (SetList[0]->Ndim() == 1) {
      if (group_ == NO_TYPE) {
        if (isInverted_)
          err = WriteDataInverted(file, SetList);
        else
          err = WriteDataNormal(file, SetList);
      } else
        err = WriteByGroup(file, SetList, group_);
    } else if (SetList[0]->Ndim() == 2)
      err = WriteData2D(file, SetList);
    else if (SetList[0]->Ndim() == 3)
      err = WriteData3D(file, SetList);
    file.CloseFile();
  }
  return err;
}
예제 #3
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/** \return true if TRR/TRJ file. */
bool Traj_GmxTrX::ID_TrajFormat(CpptrajFile& infile) {
    // File must already be set up for read
    if (infile.OpenFile()) return false;
    bool istrx = IsTRX(infile);
    infile.CloseFile();
    return istrx;
}
// Action_ClusterDihedral::ReadDihedrals()
int Action_ClusterDihedral::ReadDihedrals(std::string const& fname) {
  CpptrajFile infile;
  char buffer[256];
  int a1, a2, a3, a4, bins;
  double min;

  if ( infile.OpenRead( fname ) ) return 1;
  mprintf("\tReading dihedral information from %s\n", fname.c_str());
  while (infile.Gets(buffer, 256)==0) {
    // Expected line format: At#1 At#2 At#3 At#4 Bins Min
    // ATOM NUMBERS SHOULD START FROM 1!
    int nvals = sscanf(buffer, "%i %i %i %i %i %lf", &a1, &a2, &a3, &a4, &bins, &min);
    if (nvals < 5) {
      mprinterr("Error: Dihedral file %s: Expected at least 5 values, got %i\n", 
                fname.c_str(), nvals);
      mprinterr("Error: Problem line: [%s]\n",buffer);
      mprinterr("Error: Expected format: At#1 At#2 At#3 At#4 Bins [Min]\n");
      return 1; // This should automatically close infile through destructor.
    }
    if (nvals < 6)
      min = minimum_;
    DCmasks_.push_back( DCmask(a1-1, a2-1, a3-1, a4-1, bins, min ) );
    mprintf("\t\t(%i)-(%i)-(%i)-(%i) Bins=%i Min=%.3f\n",a1,a2,a3,a4,bins,min);
  }
  mprintf("\tRead %zu dihedrals.\n", DCmasks_.size());
  infile.CloseFile();
  return 0;
}
예제 #5
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// WriteNameToBuffer()
void DataIO_Std::WriteNameToBuffer(CpptrajFile& fileIn, std::string const& label,
                                   int width,  bool isLeftCol)
{
  std::string temp_name = label;
  // If left aligning, add '#' to name; 
  if (isLeftCol) {
    if (temp_name[0]!='#') {
      temp_name.insert(0,"#");
      // Ensure that name will not be larger than column width.
      if ((int)temp_name.size() > width)
        temp_name.resize( width );
    }
  }
  // Replace any spaces with underscores
  for (std::string::iterator tc = temp_name.begin(); tc != temp_name.end(); ++tc)
    if ( *tc == ' ' )
      *tc = '_';
  if (width >= (int)CpptrajFile::BUF_SIZE)
    // Protect against CpptrajFile buffer overflow
    fileIn.Write(temp_name.c_str(), temp_name.size());
  else {
    // Set up header format string
    TextFormat::AlignType align;
    if (isLeftCol)
      align = TextFormat::LEFT;
    else
      align = TextFormat::RIGHT;
    TextFormat header_format(TextFormat::STRING, width, align);
    fileIn.Printf(header_format.fmt(), temp_name.c_str()); 
  }
}
예제 #6
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int DataIO_OpenDx::WriteGrid(DataSet const& setIn, CpptrajFile& outfile) const {
  DataSet_3D const& set = static_cast<DataSet_3D const&>( setIn );
  Vec3 oxyz = set.Bin().GridOrigin();
  if (gridWriteMode_ == BIN_CENTER)
    // Origin needs to be shifted to center of bin located at 0,0,0
    oxyz = set.Bin().Center(0,0,0);
  // Print the OpenDX header
  WriteDxHeader(outfile, set.NX(), set.NY(), set.NZ(), set.NX(), set.NY(), set.NZ(),
                set.Bin().Ucell(), oxyz);
  // Now print out the data.
  size_t gridsize = set.Size();
  if (gridsize == 1)
    outfile.Printf("%g\n", set[0]);
  else if (gridsize == 2)
    outfile.Printf("%g %g\n", set[0], set[1]);
  else if (gridsize > 2) {
    // Data is already in row-major form (z-axis changes
    // fastest), so no need to do any kind of data adjustment
    for (size_t i = 0UL; i < gridsize - 2UL; i += 3UL)
      outfile.Printf("%g %g %g\n", set[i], set[i+1], set[i+2]);
    // Print out any points we may have missed
    switch (gridsize % 3) {
      case 2: outfile.Printf("%g %g\n", set[gridsize-2], set[gridsize-1]); break;
      case 1: outfile.Printf("%g\n", set[gridsize-1]); break;
    }
  }
  return 0;
}
예제 #7
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bool Parm_CharmmPsf::ID_ParmFormat(CpptrajFile& fileIn) {
  // Assumes already set up
  if (fileIn.OpenFile()) return false;
  std::string nextLine = fileIn.GetLine();
  if (nextLine.empty()) return false;
  bool isPSF = ( nextLine.compare(0, 3, "PSF") == 0 );
  fileIn.CloseFile();
  return isPSF;
}
예제 #8
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void DataSet_GridDbl::WriteBuffer(CpptrajFile& outfile, SizeArray const& pIn) const {
  size_t x = pIn[0];
  size_t y = pIn[1];
  size_t z = pIn[2];
  if ( x >= grid_.NX() || y >= grid_.NY() || z >= grid_.NZ() )
    outfile.Printf(format_.fmt(), 0.0);
  else
    outfile.Printf(format_.fmt(), grid_.element(x,y,z));
}
예제 #9
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bool DataIO_OpenDx::ID_DataFormat( CpptrajFile& infile ) {
  bool isDX = false;
  if (!infile.OpenFile()) {
    std::string firstLine = infile.GetLine();
    if (!firstLine.empty())
      isDX = (firstLine.compare(0, 28, "object 1 class gridpositions") == 0);
    infile.CloseFile();
  }
  return isDX;
}
예제 #10
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// PDBfile::ID_PDB()
bool PDBfile::ID_PDB(CpptrajFile& fileIn) {
  // NOTE: ASSUME FILE SET UP FOR READ
  if (fileIn.OpenFile()) return false;
  std::string line1 = fileIn.GetLine();
  std::string line2 = fileIn.GetLine();
  fileIn.CloseFile();
  if (!IsPDBkeyword( line1 )) return false;
  if (!IsPDBkeyword( line2 )) return false;
  return true;
}
예제 #11
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// DataSet_Vector::WriteBuffer()
void DataSet_Vector::WriteBuffer(CpptrajFile &cbuffer, SizeArray const& pIn) const {
  if (pIn[0] >= vectors_.size()) {
    cbuffer.Printf(format_.fmt(), 0.0, 0.0, 0.0, 0.0, 0.0, 0.0); // VXYZ OXYZ
  } else {
    Vec3 const& Vxyz = vectors_[pIn[0]];
    Vec3 const& Oxyz = OXYZ(pIn[0]);
    cbuffer.Printf(format_.fmt(), Vxyz[0], Vxyz[1], Vxyz[2],
                                  Oxyz[0], Oxyz[1], Oxyz[2]);
  }
}
예제 #12
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void TriangleMatrix::Write2D( CpptrajFile& outfile, int xIn, int yIn ) {
  size_t x = (size_t)xIn;
  size_t y = (size_t)yIn;
  if ( xIn==yIn || xIn < 0 || yIn < 0 || x >= nrows_ || y >= nrows_ ) 
    outfile.Printf(data_format_, 0.0);
  else {
    size_t index = calcIndex(x, y);
    outfile.Printf(data_format_, elements_[index]);
  }
}
예제 #13
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// TODO: Accept const ArgList so arguments are not reset?
CpptrajFile* DataFileList::AddCpptrajFile(FileName const& nameIn, 
                                          std::string const& descrip,
                                          CFtype typeIn, bool allowStdout)
{
  // If no filename and stdout not allowed, no output desired.
  if (nameIn.empty() && !allowStdout) return 0;
  FileName name;
  CpptrajFile* Current = 0;
  int currentIdx = -1;
  if (!nameIn.empty()) {
    name = nameIn;
    // Append ensemble number if set.
    if (ensembleNum_ != -1)
      name.Append( "." + integerToString(ensembleNum_) );
    // Check if filename in use by DataFile.
    DataFile* df = GetDataFile(name);
    if (df != 0) {
      mprinterr("Error: Text output file name '%s' already in use by data file '%s'.\n",
                nameIn.full(), df->DataFilename().full());
      return 0;
    }
    // Check if this filename already in use
    currentIdx = GetCpptrajFileIdx( name );
    if (currentIdx != -1) Current = cfList_[currentIdx];
  }
  // If no CpptrajFile associated with name, create new CpptrajFile
  if (Current==0) {
    switch (typeIn) {
      case TEXT: Current = new CpptrajFile(); break;
      case PDB:  Current = (CpptrajFile*)(new PDBfile()); break;
    }
    Current->SetDebug(debug_);
    // Set up file for writing. 
    //if (Current->SetupWrite( name, debug_ ))
    if (Current->OpenWrite( name ))
    {
      mprinterr("Error: Setting up text output file %s\n", name.full());
      delete Current;
      return 0;
    }
    cfList_.push_back( Current );
    cfData_.push_back( CFstruct(descrip, typeIn) );
  } else {
    // If Current type does not match typeIn do not allow.
    if (typeIn != cfData_[currentIdx].Type()) {
      mprinterr("Error: Cannot change type of text output for '%s'.\n", Current->Filename().full());
      return 0;
    }
    Current->SetDebug(debug_);
    // Update description
    if (!descrip.empty())
      cfData_[currentIdx].UpdateDescrip( descrip );
  }
  return Current;
}
예제 #14
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// DataIO_CCP4::ID_DataFormat()
bool DataIO_CCP4::ID_DataFormat( CpptrajFile& infile ) {
    bool isCCP4 = false;
    if (!infile.OpenFile()) {
        unsigned char MAP[4];
        if (infile.Seek(52 * wSize) == 0) {
            infile.Read( MAP, wSize );
            isCCP4 = MapCharsValid( MAP );
        }
        infile.CloseFile();
    }
    return isCCP4;
}
예제 #15
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// DataIO_CCP4::WriteData()
int DataIO_CCP4::WriteData(FileName const& fname, DataSetList const& setList)
{
    // Open output file
    CpptrajFile outfile;
    if (outfile.OpenWrite(fname)) {
        mprinterr("Error: Could not open CCP4 output file '%s'.\n", fname.full());
        return 1;
    }
    // Warn about writing multiple sets
    if (setList.size() > 1)
        mprintf("Warning: %s: Writing multiple 3D sets in CCP4 format not supported.\n"
                "Warning:   Only writing first set.\n", fname.full());
    return WriteSet3D( setList.begin(), outfile );
}
예제 #16
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// ParmFile::DetectFormat()
ParmIO* ParmFile::DetectFormat(FileName const& fname, ParmFormatType& ptype) {
  CpptrajFile file;
  if (file.SetupRead(fname, 0) == 0) {
    for (int i = 0; i < (int)UNKNOWN_PARM; i++) {
      ptype = (ParmFormatType)i;
      ParmIO* IO = (ParmIO*)FileTypes::AllocIO(PF_AllocArray, ptype, true );
      if (IO != 0 && IO->ID_ParmFormat( file ))
        return IO;
      delete IO;
    }
  }
  ptype = UNKNOWN_PARM;
  return 0;
}
예제 #17
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// TrajectoryFile::DetectFormat()
TrajectoryIO* TrajectoryFile::DetectFormat(FileName const& fname, TrajFormatType& ttype) {
  CpptrajFile file;
  if (file.SetupRead(fname, 0) == 0) {
    for (int i = 0; i < (int)UNKNOWN_TRAJ; i++) {
      ttype = (TrajFormatType)i;
      TrajectoryIO* IO = (TrajectoryIO*)FileTypes::AllocIO(TF_AllocArray, ttype, true );
      if (IO != 0 && IO->ID_TrajFormat( file ))
        return IO;
      delete IO;
    }
  }
  ttype = UNKNOWN_TRAJ;
  return 0;
}
예제 #18
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/** Create new DataFile, or return existing DataFile. */
DataFile* DataFileList::AddDataFile(FileName const& nameIn, ArgList& argIn,
                                    DataFile::DataFormatType typeIn)
{
  // If no filename, no output desired
  if (nameIn.empty()) return 0;
  FileName fname( nameIn );
  // Append ensemble number if set.
  //rprintf("DEBUG: Setting up data file '%s' with ensembleNum %i\n", nameIn.base(), ensembleNum_);
  if (ensembleNum_ != -1)
    fname.Append( "." + integerToString(ensembleNum_) );
  // Check if filename in use by CpptrajFile.
  CpptrajFile* cf = GetCpptrajFile(fname);
  if (cf != 0) {
    mprinterr("Error: Data file name '%s' already in use by text output file '%s'.\n",
              fname.full(), cf->Filename().full());
    return 0;
  }
  // Check if this filename already in use
  DataFile* Current = GetDataFile(fname);
  // If no DataFile associated with name, create new DataFile
  if (Current==0) {
    Current = new DataFile();
    if (Current->SetupDatafile(fname, argIn, typeIn, debug_)) {
      mprinterr("Error: Setting up data file %s\n", fname.full());
      delete Current;
      return 0;
    }
    fileList_.push_back(Current);
  } else {
    // Set debug level
    Current->SetDebug(debug_);
    // If a type was specified, make sure it matches.
    if (typeIn != DataFile::UNKNOWN_DATA && typeIn != Current->Type()) {
      mprinterr("Error: '%s' is type %s but has been requested as type %s.\n",
                Current->DataFilename().full(), Current->FormatString(),
                DataFile::FormatString( typeIn ));
      return 0;
    }
    // Check for keywords that do not match file type
    DataFile::DataFormatType kType = DataFile::GetFormatFromArg( argIn );
    if (kType != DataFile::UNKNOWN_DATA && kType != Current->Type())
      mprintf("Warning: %s is type %s but type %s keyword specified; ignoring keyword.\n",
              Current->DataFilename().full(), Current->FormatString(),
              DataFile::FormatString( kType ));
    // Process Arguments
    if (!argIn.empty())
      Current->ProcessArgs( argIn );
  }
  return Current;
}
예제 #19
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/** Determine if fileIn is a CIF file. Look for entries beginning with 
  * an underscore (indicating data block), and a 'loop_' keyword or
  * '_entry.id' block.
  */
bool CIFfile::ID_CIF(CpptrajFile& fileIn) {
  // NOTE: ASSUME FILE SET UP FOR READ
  if (fileIn.OpenFile()) return false;
  int ndata = 0; // Number of '_XXX' entries seen
  bool foundLoop = false;
  bool foundEntryID = false;
  for (int i = 0; i < 10; i++) {
    std::string lineIn = fileIn.GetLine();
    if (lineIn[0] == '_') ndata++;
    if (lineIn.compare(0,5,"loop_")==0) foundLoop = true;
    if (lineIn.compare(0,9,"_entry.id")==0) foundEntryID = true;
  }
  fileIn.CloseFile();
  return ( ndata > 2 && (foundLoop || foundEntryID) );
}
예제 #20
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// DataIO_Mdout::ID_DataFormat()
bool DataIO_Mdout::ID_DataFormat(CpptrajFile& infile) {
  if (infile.OpenFile()) return false;
  bool isMdout = false;
  std::string line = infile.GetLine();
  if (line[0] == '\n') {
    line = infile.GetLine();
    if (line.compare(0, 15, "          -----") == 0) {
      line = infile.GetLine();
      if (line.compare(0, 15, "          Amber") == 0)
        isMdout = true;
    }
  }
  infile.CloseFile();
  return isMdout;
}
예제 #21
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bool SDFfile::ID_SDF(CpptrajFile& fileIn) {
  // NOTE: ASSUMES FILE IS ALREADY SETUP!
  if (fileIn.OpenFile()) return false;
  // Search for V2000 somewhere in line 4
  const char* ptr = 0;
  for (int i = 0; i < 4; i++)
    if ( (ptr = fileIn.NextLine()) == 0 ) {
      fileIn.CloseFile();
      return false;
    }
  fileIn.CloseFile();
  std::string line( ptr ); // Line 4, Connection table
  if ( line.find( "V2000" ) != std::string::npos ) return true;
  return false;
}
예제 #22
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void Cluster_DPeaks::ClusterResults(CpptrajFile& outfile) const {
   outfile.Printf("#Algorithm: DPeaks epsilon %g\n", epsilon_);
   if (calc_noise_) {
     outfile.Printf("#NOISE_FRAMES:");
     std::vector<int> noiseFrames;
     for (Carray::const_iterator point = Points_.begin();
                                 point != Points_.end(); ++point)
       if (point->Cnum() == -1) noiseFrames.push_back( point->Fnum()+1 );
    std::sort( noiseFrames.begin(), noiseFrames.end() );
    for (std::vector<int>::const_iterator f = noiseFrames.begin(); f != noiseFrames.end(); ++f)
      outfile.Printf(" %i", *f); 
    outfile.Printf("\n");
    outfile.Printf("#Number_of_noise_frames: %zu\n", noiseFrames.size());
  }
}
예제 #23
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// DataIO_OpenDx::WriteData()
int DataIO_OpenDx::WriteData(FileName const& fname, DataSetList const& setList)
{
  // Open output file
  CpptrajFile outfile;
  if (outfile.OpenWrite(fname)) {
    mprinterr("Error: Could not open OpenDX output file.\n");
    return 1;
  }
  // Warn about writing multiple sets
  if (setList.size() > 1)
    mprintf("Warning: %s: Writing multiple 3D sets in OpenDX format may result in unexpected behavior\n", fname.full());
  int err = 0;
  for (DataSetList::const_iterator set = setList.begin(); set != setList.end(); ++set)
    err += WriteSet3D( *(*set), outfile );
  return err;
}
예제 #24
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// DataIO_Std::WriteByGroup()
int DataIO_Std::WriteByGroup(CpptrajFile& file, DataSetList const& SetList, GroupType gtype)
{
  int err = 0;
  bool firstWrite = true;
  DataSetList tmpdsl;
  std::vector<bool> setIsWritten(SetList.size(), false);
  unsigned int startIdx = 0;
  unsigned int nWritten = 0;
  while (nWritten < SetList.size()) {
    std::string currentName;
    Dimension currentDim;
    int currentNum = -1;
    switch (gtype) {
      case BY_NAME   : currentName = SetList[startIdx]->Meta().Name(); break;
      case BY_ASPECT : currentName = SetList[startIdx]->Meta().Aspect(); break;
      case BY_IDX    : currentNum  = SetList[startIdx]->Meta().Idx(); break;
      case BY_ENS    : currentNum  = SetList[startIdx]->Meta().EnsembleNum(); break;
      case BY_DIM    : currentDim  = SetList[startIdx]->Dim(0); break;
      case NO_TYPE   : return 1;
    }
    int firstNonMatch = -1;
    for (unsigned int idx = startIdx; idx != SetList.size(); idx++)
    {
      if (!setIsWritten[idx])
      {
        bool match = false;
        switch (gtype) {
          case BY_NAME   : match = (currentName == SetList[idx]->Meta().Name()); break;
          case BY_ASPECT : match = (currentName == SetList[idx]->Meta().Aspect()); break;
          case BY_IDX    : match = (currentNum  == SetList[idx]->Meta().Idx()); break;
          case BY_ENS    : match = (currentNum  == SetList[idx]->Meta().EnsembleNum()); break;
          case BY_DIM    : match = (currentDim  == SetList[idx]->Dim(0)); break;
          case NO_TYPE   : return 1;
        }
        if (match)
        {
          tmpdsl.AddCopyOfSet( SetList[idx] );
          setIsWritten[idx] = true;
          nWritten++;
        } else if (firstNonMatch == -1)
          firstNonMatch = (int)idx;
      }
    }
    if (firstNonMatch > -1)
      startIdx = (unsigned int)firstNonMatch;
    if (!firstWrite)
      file.Printf("\n");
    else
      firstWrite = false;
    if (isInverted_)
      err += WriteDataInverted(file, tmpdsl);
    else
      err += WriteDataNormal(file, tmpdsl);
    tmpdsl.ClearAll();
  }
  return err;
}
예제 #25
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int Parm_CharmmPsf::FindTag(char* tag, const char* target, int tgtsize, CpptrajFile& infile) {
  int nval = 0;
  while (strncmp(tag,target,tgtsize)!=0) {
    const char* buffer = infile.NextLine();
    if ( buffer == 0 ) return 0;
    sscanf(buffer,"%i %10s",&nval,tag);
  }
  return nval;
}
예제 #26
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// DataIO_Std::WriteData3D()
int DataIO_Std::WriteData3D( CpptrajFile& file, DataSetList const& setList) 
{
  int err = 0;
  for (DataSetList::const_iterator set = setList.begin(); set != setList.end(); ++set)
  {
    if (set != setList.begin()) file.Printf("\n");
    err += WriteSet3D( *(*set), file );
  }
  return err;
}
예제 #27
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// Cluster_DBSCAN::ClusterResults()
void Cluster_DBSCAN::ClusterResults(CpptrajFile& outfile) const {
  outfile.Printf("#Algorithm: DBSCAN minpoints %i epsilon %g sieveToCentroid %i\n",
                 minPoints_, epsilon_, (int)sieveToCentroid_);
  // List the number of noise points.
  outfile.Printf("#NOISE_FRAMES:");
  unsigned int frame = 1;
  unsigned int numNoise = 0;
  for (std::vector<char>::const_iterator stat = Status_.begin();
                                         stat != Status_.end(); 
                                       ++stat, ++frame)
  {
    if ( *stat == NOISE ) {
      outfile.Printf(" %i", frame);
      ++numNoise;
    }
  }
  outfile.Printf("\n");
  outfile.Printf("#Number_of_noise_frames: %u\n", numNoise); 
}
예제 #28
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/** \return true if TRR/TRJ file. Determine endianness. */
bool Traj_GmxTrX::IsTRX(CpptrajFile& infile) {
    int magic;
    if ( infile.Read( &magic, 4 ) != 4 ) return 1;
    if (magic != Magic_) {
        // See if this is big endian
        endian_swap( &magic, 1 );
        if (magic != Magic_)
            return false;
        else
            isBigEndian_ = true;
    } else
        isBigEndian_ = false;
    // TODO: At this point file is trX, but not sure how best to differentiate
    // between TRR and TRJ. For now do it based on extension. Default TRR.
    if      (infile.Filename().Ext() == ".trr") format_ = TRR;
    else if (infile.Filename().Ext() == ".trj") format_ = TRJ;
    else format_ = TRR;
    return true;
}
예제 #29
0
//------------------------------------------------------------------------
bool Traj_Conflib::ID_TrajFormat(CpptrajFile& fileIn) {
  // If the file name is conflib.dat, assume this is a conflib.dat file 
  // from LMOD. Cant think of a better way to detect this since there is no 
  // magic number but the file is binary.
  if ( fileIn.Filename().Base() == "conflib.dat" )
  {
    mprintf("  LMOD CONFLIB file\n");
    return true;
  }
  return false;
}
예제 #30
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bool Traj_CharmmCor::ID_TrajFormat(CpptrajFile& fileIn) {
  // File must already be set up for read.
  if (fileIn.OpenFile()) return false;
  bool isCor = false;
  const char* ptr = fileIn.NextLine();
  // Must be at least 1 title line denoted with '*'
  if (ptr != 0 && *ptr == '*') {
    // Scan past all title lines
    while (ptr != 0 && *ptr == '*') ptr = fileIn.NextLine();
    if (ptr != 0) {
      // Next line must be # atoms ONLY
      int ibuf[2];
      if (sscanf(ptr, "%i %i", ibuf, ibuf+1) == 1)
        // make sure it was a valid integer
        isCor = (ibuf[0] > 0);
    }
  }
  fileIn.CloseFile();
  return isCor;
}