imd.h File Reference

#include <limits.h>

Go to the source code of this file.

Classes
struct	IMDEnergies
Defines
#define	SimTK_MOLMODEL_EXPORT
Typedefs
typedef short	int32
typedef enum IMDType_t	IMDType
	IMD command message type enumerations.
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 *)
	leave sim running but close IMD
int	imd_pause (void *)
	pause simulation
int	imd_kill (void *)
	kill simulation, shutdown IMD
int	imd_handshake (void *)
	check endianness, version compat
int	imd_trate (void *, int32)
	set IMD update transmission rate
int	imd_send_mdcomm (void *, int32, const int32 *, const float *)
	Send MDComm compatible forces, units are Kcal/mol/angstrom.
int	imd_send_energies (void *, const IMDEnergies *)
	Send energies.
int	imd_send_fcoords (void *, int32, const float *)
	Send atom forces and coordinates, units are Kcal/mol/angstrom.
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.
IMDType	imd_recv_header (void *, int32 *)
	Receive header and data.
int	imd_recv_mdcomm (void *, int32, int32 *, float *)
	Receive MDComm-style forces, units are Kcal/mol/angstrom.
int	imd_recv_energies (void *, IMDEnergies *)
	Receive energies.
int	imd_recv_fcoords (void *, int32, float *)
	Receive atom coordinates and forces, units are Kcal/mol/angstrom.

---

Define Documentation

#define SimTK_MOLMODEL_EXPORT

---

Typedef Documentation

typedef enum IMDType_t IMDType

IMD command message type enumerations.

typedef short int32

---

Enumeration Type Documentation

enum IMDType_t

Enumerator:

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

---

Function Documentation

int imd_disconnect

(

void *

)

leave sim running but close IMD

Referenced by VmdConnection::closeClientConnection().

int imd_handshake

(

void *

)

check endianness, version compat

Referenced by VmdConnection::checkForConnection().

int imd_kill

(

void *

)

kill simulation, shutdown IMD

int imd_pause

(

void *

)

pause simulation

int imd_recv_energies	(	void *	,
		IMDEnergies *
	)

Receive energies.

int imd_recv_fcoords	(	void *	,
		int32	,
		float *
	)

Receive atom coordinates and forces, units are Kcal/mol/angstrom.

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.

IMDType imd_recv_header	(	void *	,
		int32 *
	)

Receive header and data.

Referenced by VmdConnection::checkForConnection().

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

Receive MDComm-style forces, units are Kcal/mol/angstrom.

int imd_send_energies	(	void *	,
		const IMDEnergies *
	)

Send energies.

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

Send atom forces and coordinates, units are Kcal/mol/angstrom.

Referenced by VmdConnection::sendCoordinates().

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

Send MDComm compatible forces, units are Kcal/mol/angstrom.

int imd_trate	(	void *	,
		int32
	)

set IMD update transmission rate