libhoomd/extern/imd.h

   1 /***************************************************************************
   2  *cr
   3  *cr            (C) Copyright 1995-2009 The Board of Trustees of the
   4  *cr                        University of Illinois
   5  *cr                         All Rights Reserved
   6  *cr
   7  ***************************************************************************/
   8
   9 /***************************************************************************
  10  * RCS INFORMATION:
  11  *
  12  *      $RCSfile: imd.h,v $
  13  *      $Author: johns $       $Locker:  $             $State: Exp $
  14  *      $Revision: 1.20 $       $Date: 2009/12/07 17:41:17 $
  15  *
  16  * LICENSE:
  17  *   UIUC Open Source License
  18  *   http://www.ks.uiuc.edu/Research/vmd/plugins/pluginlicense.html
  19  *
  20  ***************************************************************************/
  21
  22 #ifndef IMD_H__
  23 #define IMD_H__
  24
  25 #include <limits.h>
  26
  27 #if ( INT_MAX == 2147483647 )
  28 typedef int     int32;
  29 #else
  30 typedef short   int32;
  31 #endif
  32
  33
  34 typedef enum IMDType_t {
  35   IMD_DISCONNECT,   /**< close IMD connection, leaving sim running */
  36   IMD_ENERGIES,     /**< energy data block                         */
  37   IMD_FCOORDS,      /**< atom coordinates                          */
  38   IMD_GO,           /**< start the simulation                      */
  39   IMD_HANDSHAKE,    /**< endianism and version check message       */
  40   IMD_KILL,         /**< kill the simulation job, shutdown IMD     */
  41   IMD_MDCOMM,       /**< MDComm style force data                   */
  42   IMD_PAUSE,        /**< pause the running simulation              */
  43   IMD_TRATE,        /**< set IMD update transmission rate          */
  44   IMD_IOERROR       /**< indicate an I/O error                     */
  45 } IMDType;          /**< IMD command message type enumerations */
  46
  47
  48 typedef struct {
  49   int32 tstep;      /**< integer timestep index                    */
  50   float T;          /**< Temperature in degrees Kelvin             */
  51   float Etot;       /**< Total energy, in Kcal/mol                 */
  52   float Epot;       /**< Potential energy, in Kcal/mol             */
  53   float Evdw;       /**< Van der Waals energy, in Kcal/mol         */
  54   float Eelec;      /**< Electrostatic energy, in Kcal/mol         */
  55   float Ebond;      /**< Bond energy, Kcal/mol                     */
  56   float Eangle;     /**< Angle energy, Kcal/mol                    */
  57   float Edihe;      /**< Dihedral energy, Kcal/mol                 */
  58   float Eimpr;      /**< Improper energy, Kcal/mol                 */
  59 } IMDEnergies;      /**< IMD simulation energy report structure    */
  60
  61
  62 /* Send control messages - these consist of a header with no subsequent data */
  63 extern int imd_disconnect(void *);   /**< leave sim running but close IMD  */
  64 extern int imd_pause(void *);        /**< pause simulation                 */
  65 extern int imd_kill(void *);         /**< kill simulation, shutdown IMD    */
  66 extern int imd_handshake(void *);    /**< check endianness, version compat */
  67 extern int imd_trate(void *, int32); /**< set IMD update transmission rate */
  68
  69 /* Send data update messages */
  70
  71 /** Send MDComm compatible forces, units are Kcal/mol/angstrom */
  72 extern int imd_send_mdcomm(void *, int32, const int32 *, const float *);
  73
  74 /** Send energies */
  75 extern int imd_send_energies(void *, const IMDEnergies *);
  76
  77 /** Send atom forces and coordinates, units are Kcal/mol/angstrom */
  78 extern int imd_send_fcoords(void *, int32, const float *);
  79
  80 /**
  81  *  recv_handshake returns 0 if server and client have the same relative
  82  *  endianism; returns 1 if they have opposite endianism, and -1 if there
  83  *  was an error in the handshake process.
  84  */
  85 extern int imd_recv_handshake(void *);
  86
  87 /** Receive header and data */
  88 extern IMDType imd_recv_header(void *, int32 *);
  89
  90 /** Receive MDComm-style forces, units are Kcal/mol/angstrom */
  91 extern int imd_recv_mdcomm(void *, int32, int32 *, float *);
  92
  93 /** Receive energies */
  94 extern int imd_recv_energies(void *, IMDEnergies *);
  95
  96 /** Receive atom coordinates and forces, units are Kcal/mol/angstrom */
  97 extern int imd_recv_fcoords(void *, int32, float *);
  98
  99 #endif
 100