libhoomd/analyzers/PDBDumpWriter.h

   1 /*
   2 Highly Optimized Object-oriented Many-particle Dynamics -- Blue Edition
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  49
  50 // Maintainer: joaander
  51
  52 /*! \file PDBDumpWriter.h
  53     \brief Declares the PDBDumpWriter 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
  66 #ifndef __PDB_DUMP_WRITER_H__
  67 #define __PDB_DUMP_WRITER_H__
  68
  69 //! Analyzer for writing out HOOMD  dump files
  70 /*! PDBDumpWriter dumps the current positions of all particles (and optionall bonds) to a pdb file periodically
  71     during a simulation.
  72
  73     \ingroup analyzers
  74 */
  75 class PDBDumpWriter : public Analyzer
  76     {
  77     public:
  78         //! Construct the writer
  79         PDBDumpWriter(boost::shared_ptr<SystemDefinition> sysdef, std::string base_fname);
  80
  81         //! Destructor
  82         ~PDBDumpWriter();
  83
  84         //! Write out the data for the current timestep
  85         void analyze(unsigned int timestep);
  86
  87         //! Set the output bond flag
  88         void setOutputBond(bool enable)
  89             {
  90             m_output_bond = enable;
  91             }
  92
  93         //! Helper function to write file
  94         void writeFile(std::string fname);
  95     private:
  96         std::string m_base_fname;   //!< String used to store the base file name of the PDB file
  97         bool m_output_bond;         //!< Flag telling whether to output bonds
  98     };
  99
 100 //! Exports the PDBDumpWriter class to python
 101 void export_PDBDumpWriter();
 102
 103 #endif