libhoomd/analyzers/HOOMDDumpWriter.h

   1 /*
   2 Highly Optimized Object-oriented Many-particle Dynamics -- Blue Edition
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  49
  50 // Maintainer: joaander
  51
  52 /*! \file HOOMDDumpWriter.h
  53     \brief Declares the HOOMDDumpWriter 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 __HOOMD_DUMP_WRITER_H__
  67 #define __HOOMD_DUMP_WRITER_H__
  68
  69 //! Analyzer for writing out HOOMD  dump files
  70 /*! HOOMDDumpWriter can be used to write out xml files containing various levels of information
  71     of the current time step of the simulation. At a minimum, the current time step and box
  72     dimensions are output. Optionally, particle positions, velocities and types can be included
  73     in the file.
  74
  75     Usage:<br>
  76     Construct a HOOMDDumpWriter, attaching it to a ParticleData and specifying a base file name.
  77     Call analyze(timestep) to output a dump file with the state of the current time step
  78     of the simulation. It will create base_file.timestep.xml where timestep is a 0-padded
  79     10 digit number. The 0 padding is so files sorted "alphabetically" will be read in
  80     numberical order.
  81
  82     To include positions, velocities and types, see: setOutputPosition() setOutputVelocity()
  83     and setOutputType(). Similarly, walls and bonds can be included with setOutputWall() and
  84     setOutputBond().
  85
  86     Future versions will include the ability to dump forces on each particle to the file also.
  87
  88     For information on the structure of the xml file format: see \ref page_dev_info
  89     Although, HOOMD's  user guide probably has a more up to date documentation on the format.
  90     \ingroup analyzers
  91 */
  92 class HOOMDDumpWriter : public Analyzer
  93     {
  94     public:
  95         //! Construct the writer
  96         HOOMDDumpWriter(boost::shared_ptr<SystemDefinition> sysdef, std::string base_fname);
  97
  98         //! Destructor
  99         ~HOOMDDumpWriter();
 100
 101         //! Write out the data for the current timestep
 102         void analyze(unsigned int timestep);
 103         //! Enables/disables the writing of the particle positions
 104         void setOutputPosition(bool enable);
 105         //! Enables/disables the writing of particle images
 106         void setOutputImage(bool enable);
 107         //! Enables/disables the writing of particle velocities
 108         void setOutputVelocity(bool enable);
 109         //! Enables/disables the writing of particle masses
 110         void setOutputMass(bool enable);
 111         //! Enables/disables the writing of particle diameters
 112         void setOutputDiameter(bool enable);
 113         //! Enables/disables the writing of particle types
 114         void setOutputType(bool enable);
 115         //! Enables/disables the writing of bonds
 116         void setOutputBond(bool enable);
 117         //! Enables/disables the writing of angles
 118         void setOutputAngle(bool enable);
 119         //! Enables/disables the writing of dihedrals
 120         void setOutputDihedral(bool enable);
 121         //! Enables/disables the writing of impropers
 122         void setOutputImproper(bool enable);
 123         //! Enables/disables the writing of walls
 124         void setOutputWall(bool enable);
 125         //! Enables/disables the writing of acceleration
 126         void setOutputAccel(bool enable);
 127         //! Enables/disables the writing of body
 128         void setOutputBody(bool enable);
 129         //! Enables/disables the writing of charge
 130         void setOutputCharge(bool enable);
 131         //! Enables/disables the writing of orientation
 132         void setOutputOrientation(bool enable);
 133         //! Enables/disables the writing of moment_inertia
 134         void setOutputMomentInertia(bool enable);
 135         //! Sets the vizsigma value to write
 136         void setVizSigma(Scalar vizsigma)
 137             {
 138             m_vizsigma = vizsigma;
 139             m_vizsigma_set = true;
 140             }
 141
 142         //! Writes a file at the current time step
 143         void writeFile(std::string fname, unsigned int timestep);
 144     private:
 145         std::string m_base_fname;   //!< String used to store the file name of the XML file
 146         bool m_output_position;     //!< true if the particle positions should be written
 147         bool m_output_image;        //!< true if the particle positions should be written
 148         bool m_output_velocity;     //!< true if the particle velocities should be written
 149         bool m_output_mass;         //!< true if the particle masses should be written
 150         bool m_output_diameter;     //!< true if the particle diameters should be written
 151         bool m_output_type;         //!< true if the particle types should be written
 152         bool m_output_bond;         //!< true if the bonds should be written
 153         bool m_output_angle;        //!< true if the angles should be written
 154         bool m_output_wall;         //!< true if the walls should be written
 155         bool m_output_dihedral;     //!< true if dihedrals should be written
 156         bool m_output_improper;     //!< true if impropers should be written
 157         bool m_output_accel;        //!< true if acceleration should be written
 158         bool m_output_body;         //!< true if body should be written
 159         bool m_output_charge;       //!< true if body should be written
 160         bool m_output_orientation;  //!< true if orientation should be written
 161         bool m_output_moment_inertia;  //!< true if moment_inertia should be written
 162         Scalar m_vizsigma;          //!< vizsigma value to write out to xml files
 163         bool m_vizsigma_set;        //!< true if vizsigma has been set
 164         };
 165
 166 //! Exports the HOOMDDumpWriter class to python
 167 void export_HOOMDDumpWriter();
 168
 169 #endif