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imd.C File Reference

#include "imd.h"
#include "vmdsock.h"
#include <string.h>
#include <errno.h>
#include <stdlib.h>

Go to the source code of this file.

Compounds
struct	IMDheader
	IMD communication protocol message header structure. More...
struct	netint
	structure used to perform byte swapping operations. More...
Defines
#define	HEADERSIZE   8
#define	IMDVERSION   2
Functions
void	swap4_aligned (void *v, long ndata)
int32	imd_htonl (int32 h)
int32	imd_ntohl (int32 n)
void	fill_header (IMDheader *header, IMDType type, int32 length)
void	swap_header (IMDheader *header)
int32	imd_readn (void *s, char *ptr, int32 n)
int32	imd_writen (void *s, const char *ptr, int32 n)
int	imd_disconnect (void *s)
int	imd_pause (void *s)
int	imd_kill (void *s)
int	imd_go (void *s)
int	imd_handshake (void *s)
int	imd_trate (void *s, int32 rate)
int	imd_send_mdcomm (void *s, int32 n, const int32 *indices, const float *forces)
int	imd_send_energies (void *s, const IMDEnergies *energies)
int	imd_send_fcoords (void *s, int32 n, const float *coords)
IMDType	imd_recv_header_nolengthswap (void *s, int32 *length)
IMDType	imd_recv_header (void *s, int32 *length)
int	imd_recv_handshake (void *s)
int	imd_recv_mdcomm (void *s, int32 n, int32 *indices, float *forces)
int	imd_recv_energies (void *s, IMDEnergies *energies)
int	imd_recv_fcoords (void *s, int32 n, float *coords)

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Define Documentation

#define HEADERSIZE   8

Definition at line 37 of file imd.C. Referenced by imd_disconnect, imd_go, imd_handshake, imd_kill, imd_pause, imd_recv_header, imd_recv_header_nolengthswap, imd_send_energies, imd_send_fcoords, imd_send_mdcomm, and imd_trate.

#define IMDVERSION   2

Definition at line 38 of file imd.C. Referenced by imd_handshake, and imd_recv_handshake.

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Function Documentation

void fill_header (  IMDheader *    header, IMDType    type, int32    length )  [static]

Definition at line 79 of file imd.C. References imd_htonl, IMDType, IMDheader::length, length, and IMDheader::type.

int imd_disconnect (  void *    )

leave sim running but close IMD Definition at line 127 of file imd.C. References fill_header, HEADERSIZE, IMD_DISCONNECT, and imd_writen.

int imd_go (  void *    s )  [static]

Definition at line 145 of file imd.C. References fill_header, HEADERSIZE, IMD_GO, and imd_writen. Referenced by imd_recv_handshake.

int imd_handshake (  void *    )

check endianness, version compat Definition at line 152 of file imd.C. References fill_header, HEADERSIZE, IMD_HANDSHAKE, imd_writen, IMDVERSION, and IMDheader::length.

int32 imd_htonl (  int32    h )  [static]

Definition at line 53 of file imd.C. References n. Referenced by fill_header.

int imd_kill (  void *    )

kill simulation, shutdown IMD Definition at line 139 of file imd.C. References fill_header, HEADERSIZE, IMD_KILL, and imd_writen.

int32 imd_ntohl (  int32    n )  [static]

Definition at line 70 of file imd.C. References netint::high, netint::highest, netint::low, netint::lowest, and n. Referenced by swap_header.

int imd_pause (  void *    )

pause simulation Definition at line 133 of file imd.C. References fill_header, HEADERSIZE, IMD_PAUSE, and imd_writen.

int32 imd_readn (  void *    s, char *    ptr, int32    n )  [static]

Definition at line 89 of file imd.C. References n, and vmdsock_read.

int imd_recv_energies (  void *   , IMDEnergies *    )

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

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. References imd_readn, and n.

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. References imd_go, IMD_HANDSHAKE, imd_recv_header_nolengthswap, IMDType, IMDVERSION, swap4_aligned, and vmdsock_selread.

IMDType imd_recv_header (  void *   , int32 *    )

Receive header and data Definition at line 210 of file imd.C. References HEADERSIZE, IMD_IOERROR, imd_readn, IMDType, IMDheader::length, length, swap_header, and IMDheader::type.

IMDType imd_recv_header_nolengthswap (  void *    s, int32 *    length )

Definition at line 201 of file imd.C. References HEADERSIZE, IMD_IOERROR, imd_readn, IMDType, IMDheader::length, length, swap_header, and IMDheader::type. Referenced by imd_recv_handshake.

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. References imd_readn, and n.

int imd_send_energies (  void *   , const IMDEnergies *    )

Send energies Definition at line 178 of file imd.C. References fill_header, HEADERSIZE, IMD_ENERGIES, imd_writen, and size.

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. References fill_header, HEADERSIZE, IMD_FCOORDS, imd_writen, n, and size.

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. References fill_header, HEADERSIZE, IMD_MDCOMM, imd_writen, n, and size.

int imd_trate (  void *   , int32    )

set IMD update transmission rate Definition at line 159 of file imd.C. References fill_header, HEADERSIZE, IMD_TRATE, and imd_writen.

int32 imd_writen (  void *    s, const char *    ptr, int32    n )  [static]

Definition at line 108 of file imd.C. References n, and vmdsock_write.

void swap4_aligned (  void *    v, long    ndata )

Definition at line 42 of file imd.C. References data.

void swap_header (  IMDheader *    header )  [static]

Definition at line 84 of file imd.C. References imd_ntohl, IMDheader::length, and IMDheader::type.

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