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imd.h File Reference

#include <limits.h>

Go to the source code of this file.

Compounds
struct	IMDEnergies
Typedefs
typedef short	int32
typedef enum IMDType_t	IMDType
Enumerations
enum	IMDType_t {   IMD_DISCONNECT, IMD_ENERGIES, IMD_FCOORDS, IMD_GO,   IMD_HANDSHAKE, IMD_KILL, IMD_MDCOMM, IMD_PAUSE,   IMD_TRATE, IMD_IOERROR }
Functions
int	imd_disconnect (void *)
int	imd_pause (void *)
int	imd_kill (void *)
int	imd_handshake (void *)
int	imd_trate (void *, int32)
int	imd_send_mdcomm (void *, int32, const int32 *, const float *)
int	imd_send_energies (void *, const IMDEnergies *)
int	imd_send_fcoords (void *, int32, const float *)
int	imd_recv_handshake (void *)
IMDType	imd_recv_header (void *, int32 *)
int	imd_recv_mdcomm (void *, int32, int32 *, float *)
int	imd_recv_energies (void *, IMDEnergies *)
int	imd_recv_fcoords (void *, int32, float *)

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Typedef Documentation

typedef enum IMDType_t IMDType

IMD command message type enumerations Referenced by fill_header, imd_recv_handshake, imd_recv_header, imd_recv_header_nolengthswap, IMDSimThread::reader, and IMDSimBlocking::update.

typedef short int32

Definition at line 30 of file imd.h.

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Enumeration Type Documentation

enum IMDType_t

Enumeration values: 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 Definition at line 34 of file imd.h.

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Function Documentation

int imd_disconnect (  void *    )

leave sim running but close IMD Definition at line 127 of file imd.C. Referenced by IMDSimThread::detach, IMDSimBlocking::detach, and IMDSim::disconnect.

int imd_handshake (  void *    )

check endianness, version compat Definition at line 152 of file imd.C.

int imd_kill (  void *    )

kill simulation, shutdown IMD Definition at line 139 of file imd.C. Referenced by IMDSimThread::kill, and IMDSimBlocking::kill.

int imd_pause (  void *    )

pause simulation Definition at line 133 of file imd.C. Referenced by IMDSimThread::pause, IMDSimBlocking::pause, IMDSimThread::unpause, and IMDSimBlocking::unpause.

int imd_recv_energies (  void *   , IMDEnergies *    )

Receive energies Definition at line 251 of file imd.C.

int imd_recv_fcoords (  void *   , int32   , float *    )

Receive atom coordinates and forces, units are Kcal/mol/angstrom Definition at line 256 of file imd.C.

int imd_recv_handshake (  void *    )

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. Definition at line 219 of file imd.C.

IMDType imd_recv_header (  void *   , int32 *    )

Receive header and data Definition at line 210 of file imd.C. Referenced by IMDSimThread::reader, and IMDSimBlocking::update.

int imd_recv_mdcomm (  void *   , int32   , int32 *   , float *    )

Receive MDComm-style forces, units are Kcal/mol/angstrom Definition at line 245 of file imd.C.

int imd_send_energies (  void *   , const IMDEnergies *    )

Send energies Definition at line 178 of file imd.C.

int imd_send_fcoords (  void *   , int32   , const float *    )

Send atom forces and coordinates, units are Kcal/mol/angstrom Definition at line 189 of file imd.C.

int imd_send_mdcomm (  void *   , int32   , const int32 *   , const float *    )

Send MDComm compatible forces, units are Kcal/mol/angstrom Definition at line 166 of file imd.C. Referenced by IMDSimThread::send_forces, and IMDSimBlocking::send_forces.

int imd_trate (  void *   , int32    )

set IMD update transmission rate Definition at line 159 of file imd.C. Referenced by IMDSimThread::set_transrate, and IMDSimBlocking::set_transrate.

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