libhoomd/analyzers/HOOMDBinaryDumpWriter.h

   1 /*
   2 Highly Optimized Object-oriented Many-particle Dynamics -- Blue Edition
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  49
  50 // Maintainer: joaander
  51
  52 /*! \file HOOMDBinaryDumpWriter.h
  53     \brief Declares the HOOMDBinaryDumpWriter class
  54 */
  55
  56 #ifdef NVCC
  57 #error This header cannot be compiled by nvcc
  58 #endif
  59
  60 #include <string>
  61
  62 #include <boost/shared_ptr.hpp>
  63
  64 #include "Analyzer.h"
  65 #include "BondedGroupData.h"
  66
  67 #ifndef __HOOMD_BINARY_DUMP_WRITER_H__
  68 #define __HOOMD_BINARY_DUMP_WRITER_H__
  69
  70 //! Analyzer for writing out HOOMD  dump files
  71 /*! HOOMDBinaryDumpWriter can be used to write out xml files containing various levels of information
  72     of the current time step of the simulation. At a minimum, the current time step and box
  73     dimensions are output. Optionally, particle positions, velocities and types can be included
  74     in the file.
  75
  76     Usage:<br>
  77     Construct a HOOMDBinaryDumpWriter, attaching it to a ParticleData and specifying a base file name.
  78     Call analyze(timestep) to output a dump file with the state of the current time step
  79     of the simulation. It will create base_file.timestep.xml where timestep is a 0-padded
  80     10 digit number. The 0 padding is so files sorted "alphabetically" will be read in
  81     numberical order.
  82
  83     To include positions, velocities and types, see: setOutputPosition() setOutputVelocity()
  84     and setOutputType(). Similarly, walls and bonds can be included with setOutputWall() and
  85     setOutputBond().
  86
  87     Future versions will include the ability to dump forces on each particle to the file also.
  88
  89     For information on the structure of the xml file format: see \ref page_dev_info
  90     Although, HOOMD's  user guide probably has a more up to date documentation on the format.
  91     \ingroup analyzers
  92 */
  93 class HOOMDBinaryDumpWriter : public Analyzer
  94     {
  95     public:
  96         //! Construct the writer
  97         HOOMDBinaryDumpWriter(boost::shared_ptr<SystemDefinition> sysdef, std::string base_fname);
  98
  99         //! Destructor
 100         ~HOOMDBinaryDumpWriter();
 101
 102         //! Write out the data for the current timestep
 103         void analyze(unsigned int timestep);
 104         //! Writes a file at the current time step
 105         void writeFile(std::string fname, unsigned int timestep);
 106         //! Set the alternating mode
 107         void setAlternatingWrites(const std::string& fname1, const std::string& fname2);
 108         //! Enable or disable gzip compression of the binary output files
 109         void enableCompression(bool enable_compression);
 110     private:
 111         std::string m_base_fname;   //!< String used to store the file name of the XML file
 112         std::string m_fname1;       //!< File name for the first file to write to in alternating mode
 113         std::string m_fname2;       //!< File name for the second file to write to in alternating mode
 114         bool m_alternating;         //!< True if we are to write to m_fname1 and m_fname in an alternating fasion
 115         unsigned int m_cur_file;    //!< Current index of the file we are writing to (1 or 2)
 116         bool m_enable_compression;  //!< True if gzip compression should be enabled
 117         };
 118
 119 //! Exports the HOOMDBinaryDumpWriter class to python
 120 void export_HOOMDBinaryDumpWriter();
 121
 122 #endif