libhoomd/analyzers/IMDInterface.h

   1 /*
   2 Highly Optimized Object-oriented Many-particle Dynamics -- Blue Edition
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  49
  50 // Maintainer: joaander
  51
  52 /*! \file IMDInterface.h
  53     \brief Declares the IMDInterface class
  54 */
  55
  56 #ifdef NVCC
  57 #error This header cannot be compiled by nvcc
  58 #endif
  59
  60 #include <boost/shared_ptr.hpp>
  61
  62 #include "Analyzer.h"
  63 #include "ConstForceCompute.h"
  64
  65 #ifndef __IMD_INTERFACE_H__
  66 #define __IMD_INTERFACE_H__
  67
  68 //! Iterfaces with VMD through the IMD communcations port
  69 /*! analyze() can be called very often. When not connected to
  70     VMD, it will do nothing. After a connection has been established,
  71     which can only happen during a call to analyze(), further calls will
  72     transmit particle positions to VMD.
  73
  74     In its current implementation, only a barebones set of commands are
  75     supported. The sending of any command that is not understood will
  76     result in the socket closing the connection.
  77     \ingroup analyzers
  78 */
  79 class IMDInterface : public Analyzer
  80     {
  81     public:
  82         //! Constructor
  83         IMDInterface(boost::shared_ptr<SystemDefinition> sysdef,
  84                      int port = 54321,
  85                      bool pause = false,
  86                      unsigned int rate=1,
  87                      boost::shared_ptr<ConstForceCompute> force = boost::shared_ptr<ConstForceCompute>(),
  88                      float force_scale=1.0);
  89
  90         //! Destructor
  91         ~IMDInterface();
  92
  93         //! Handle connection requests and send current positions if connected
  94         void analyze(unsigned int timestep);
  95     private:
  96         void *m_listen_sock;    //!< Socket we are listening on
  97         void *m_connected_sock; //!< Socket to transmit/receive data
  98         float *m_tmp_coords;    //!< Temporary holding location for coordinate data
  99
 100         bool m_active;          //!< True if we have received a go command
 101         bool m_paused;          //!< True if we are paused
 102         unsigned int m_trate;   //!< Transmission rate
 103         unsigned int m_count;   //!< Count the number of times analyze() is called (used with trate)
 104
 105         bool m_is_initialized;  //!< True if the interface has been initialized
 106         int m_port;             //!< Port to listen on
 107
 108         boost::shared_ptr<ConstForceCompute> m_force;   //!< Force for applying IMD forces
 109         float m_force_scale;                            //!< Factor by which to scale all IMD forces
 110
 111         //! Helper function that reads message headers and dispatches them to the relevant process functions
 112         void dispatch();
 113         //! Helper function to determine of messages are still available
 114         bool messagesAvailable();
 115         //! Process the IMD_DISCONNECT message
 116         void processIMD_DISCONNECT();
 117         //! Process the IMD_GO message
 118         void processIMD_GO();
 119         //! Process the IMD_KILL message
 120         void processIMD_KILL();
 121         //! Process the IMD_MDCOMM message
 122         void processIMD_MDCOMM(unsigned int n);
 123         //! Process the IMD_TRATE message
 124         void processIMD_TRATE(int rate);
 125         //! Process the IMD_PAUSE message
 126         void processIMD_PAUSE();
 127         //! Process the IMD_IOERROR message
 128         void processIMD_IOERROR();
 129         //! Process a dead connection
 130         void processDeadConnection();
 131
 132         //! Helper function to establish a connection
 133         void establishConnectionAttempt();
 134         //! Helper function to send current data to VMD
 135         void sendCoords(unsigned int timestep);
 136
 137         //! Initialize socket and internal state variables for communication
 138         void initConnection();
 139     };
 140
 141 //! Exports the IMDInterface class to python
 142 void export_IMDInterface();
 143
 144 #endif