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IMDSim Class Reference

handle the low-level setup and teardown of interactive MD simulations. More...

#include <IMDSim.h>

Inheritance diagram for IMDSim:

List of all members.

Public Types
enum	IMDStates { IMDOFFLINE, IMDSTARTING, IMDRUNNING, IMDPAUSED }
	Currently, VMD stores the simulation's state internally, but ideally these states should be communicated by NAMD. More...
Public Methods
	IMDSim (const char *, int)
	initialize with host and port. More...
virtual	~IMDSim ()
int	isConnected () const
int	getSimState () const
int	next_ts_available () const
virtual void	update ()
	Check for available data from the socket. More...
virtual void	get_next_ts (float , IMDEnergies )=0
	Fetch last received coordinates and energies. Ask for both at the same time so that they at least have a chance of being in sync with each other. More...
virtual void	send_forces (int, int , float )=0
virtual void	pause ()
virtual void	unpause ()
virtual void	detach ()
virtual void	kill ()
virtual void	set_transrate (int)
Protected Methods
void	disconnect ()
Static Protected Methods
void	swap4_aligned (void *data, long ndata)
	reverse endianism of 4 bytes. More...
Protected Attributes
void *	sock
int	new_coords_ready
int	numcoords
int	simstate
	One of enum IMDStates. More...
int	need2flip
	need to convert endianism. More...

Detailed Description

handle the low-level setup and teardown of interactive MD simulations.

Definition at line 27 of file IMDSim.h.

Member Enumeration Documentation

enum IMDSim::IMDStates

Currently, VMD stores the simulation's state internally, but ideally these states should be communicated by NAMD.

Enumeration values:

IMDOFFLINE

IMDSTARTING

IMDRUNNING

IMDPAUSED

Definition at line 31 of file IMDSim.h.

Constructor & Destructor Documentation

IMDSim::IMDSim ( const char * ,

int

)

initialize with host and port.

Definition at line 28 of file IMDSim.C.
References IMDOFFLINE, IMDRUNNING, new_coords_ready, NULL, numcoords, simstate, sock, vmdsock_connect, vmdsock_create, vmdsock_destroy, and vmdsock_init.

IMDSim::~IMDSim ( ) [virtual]

Definition at line 61 of file IMDSim.C.
References disconnect.

Member Function Documentation

virtual void IMDSim::detach ( ) [inline, virtual]

Reimplemented in IMDSimBlocking.
Definition at line 52 of file IMDSim.h.
Referenced by IMDMgr::detach.

void IMDSim::disconnect ( ) [protected]

Definition at line 51 of file IMDSim.C.
References imd_disconnect, IMDOFFLINE, simstate, sock, vmdsock_destroy, and vmdsock_shutdown.
Referenced by IMDSimBlocking::detach, IMDSimBlocking::kill, IMDSimThread::reader, IMDSimBlocking::send_forces, IMDSimBlocking::update, ~IMDSim, and IMDSimThread::~IMDSimThread.

virtual void IMDSim::get_next_ts ( float * ,

IMDEnergies *

) [pure virtual]

Fetch last received coordinates and energies. Ask for both at the same time so that they at least have a chance of being in sync with each other.

Implemented in IMDSimBlocking.
Referenced by IMDMgr::check_event.

int IMDSim::getSimState ( ) const [inline]

Definition at line 38 of file IMDSim.h.
References simstate.
Referenced by IMDSimThread::pause, IMDSimBlocking::pause, IMDMgr::togglepause, IMDSimThread::unpause, and IMDSimBlocking::unpause.

int IMDSim::isConnected ( ) const [inline]

Definition at line 37 of file IMDSim.h.
References sock.
Referenced by IMDMgr::check_event, IMDMgr::connect, IMDSimThread::detach, IMDSimBlocking::detach, IMDSimThread::IMDSimThread, IMDSimThread::kill, IMDSimBlocking::kill, IMDSimThread::pause, IMDSimBlocking::pause, IMDSimThread::send_forces, IMDSimBlocking::send_forces, IMDSimThread::set_transrate, IMDSimBlocking::set_transrate, IMDSimThread::unpause, IMDSimBlocking::unpause, IMDSimBlocking::update, and IMDSimThread::~IMDSimThread.

virtual void IMDSim::kill ( ) [inline, virtual]

Reimplemented in IMDSimBlocking.
Definition at line 53 of file IMDSim.h.
Referenced by IMDMgr::kill.

int IMDSim::next_ts_available ( ) const [inline]

Definition at line 39 of file IMDSim.h.
References new_coords_ready.
Referenced by IMDMgr::check_event.

virtual void IMDSim::pause ( ) [inline, virtual]

Reimplemented in IMDSimBlocking.
Definition at line 49 of file IMDSim.h.
Referenced by IMDMgr::pause, and IMDMgr::togglepause.

virtual void IMDSim::send_forces ( int ,

int * ,

float *

) [pure virtual]

Implemented in IMDSimBlocking.
Referenced by IMDMgr::send_forces.

virtual void IMDSim::set_transrate ( int ) [inline, virtual]

Reimplemented in IMDSimBlocking.
Definition at line 54 of file IMDSim.h.
Referenced by IMDMgr::set_trans_rate.

void IMDSim::swap4_aligned ( void * data,

long ndata

) [static, protected]

reverse endianism of 4 bytes.

Definition at line 88 of file IMDSim.C.
References data.
Referenced by IMDSimThread::get_next_ts, IMDSimBlocking::get_next_ts, IMDSimThread::send_forces, and IMDSimBlocking::send_forces.

virtual void IMDSim::unpause ( ) [inline, virtual]

Reimplemented in IMDSimBlocking.
Definition at line 50 of file IMDSim.h.
Referenced by IMDMgr::togglepause, and IMDMgr::unpause.

virtual void IMDSim::update ( void ) [inline, virtual]

Check for available data from the socket.

Reimplemented in IMDSimBlocking.
Definition at line 42 of file IMDSim.h.
Referenced by IMDMgr::check_event.