imd.h

/***************************************************************************
 *cr
 *cr            (C) Copyright 1995-2003 The Board of Trustees of the
 *cr                        University of Illinois
 *cr                         All Rights Reserved
 *cr
 ***************************************************************************/

/***************************************************************************
 * RCS INFORMATION:
 *
 *      $RCSfile: imd.h,v $
 *      $Author: johns $       $Locker:  $             $State: Exp $
 *      $Revision: 1.1 $       $Date: 2003/09/12 18:30:46 $
 *
 ***************************************************************************/

#ifndef IMD_H__
#define IMD_H__

#include <limits.h>

#if ( INT_MAX == 2147483647 )
typedef int     int32;
#else
typedef short   int32;
#endif

typedef enum IMDType_t {
  IMD_DISCONNECT,   /**< close IMD connection, leaving sim running */
  IMD_ENERGIES,     /**< energy data block                         */
  IMD_FCOORDS,      /**< atom coordinates                          */
  IMD_GO,           /**< start the simulation                      */
  IMD_HANDSHAKE,    /**< endianism and version check message       */
  IMD_KILL,         /**< kill the simulation job, shutdown IMD     */
  IMD_MDCOMM,       /**< MDComm style force data                   */
  IMD_PAUSE,        /**< pause the running simulation              */
  IMD_TRATE,        /**< set IMD update transmission rate          */
  IMD_IOERROR       /**< indicate an I/O error                     */
} IMDType;

typedef struct {
  int32 tstep;      /**< integer timestep index                    */
  float T;          /**< Temperature in degrees Kelvin             */
  float Etot;       /**< Total energy, in Kcal/mol                 */
  float Epot;       /**< Potential energy, in Kcal/mol             */
  float Evdw;       /**< Van der Waals energy, in Kcal/mol         */
  float Eelec;      /**< Electrostatic energy, in Kcal/mol         */
  float Ebond;      /**< Bond energy, Kcal/mol                     */
  float Eangle;     /**< Angle energy, Kcal/mol                    */
  float Edihe;      /**< Dihedral energy, Kcal/mol                 */
  float Eimpr;      /**< Improper energy, Kcal/mol                 */
} IMDEnergies;      /**<                                           */

/* Send control messages - these consist of a header with no subsequent data */
extern int imd_disconnect(void *);   /**< leave sim running but close IMD  */
extern int imd_pause(void *);        /**< pause simulation                 */
extern int imd_kill(void *);         /**< kill simulation, shutdown IMD    */
extern int imd_handshake(void *);    /**< check endianness, version compat */
extern int imd_trate(void *, int32); /**< set IMD update transmission rate */

/* Send data update messages */
/**
 *  Send MDComm compatible forces
 *  Forces are in Kcal/mol/angstrom
 */
extern int imd_send_mdcomm(void *, int32, const int32 *, const float *);

/**
 *  Send energies
 */
extern int imd_send_energies(void *, const IMDEnergies *);

/**
 *  Send atom forces and coordinates
 *  Forces are in Kcal/mol/angstrom
 */
extern int imd_send_fcoords(void *, int32, const float *);

/** 
 *  recv_handshake returns 0 if server and client have the same relative 
 *  endianism; returns 1 if they have opposite endianism, and -1 if there
 *  was an error in the handshake process.
 */
extern int imd_recv_handshake(void *);

/**
 *  Receive header and data 
 */
extern IMDType imd_recv_header(void *, int32 *);

/**
 *  Receive MDComm-style forces
 *  Forces are in Kcal/mol/angstrom
 */
extern int imd_recv_mdcomm(void *, int32, int32 *, float *);

/**
 *  Receive energies
 */
extern int imd_recv_energies(void *, IMDEnergies *);

/**
 *  Receive atom coordinates and forces
 *  Forces are in Kcal/mol/angstrom
 */
extern int imd_recv_fcoords(void *, int32, float *);

#endif