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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 *)


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.


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.


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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