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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]

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.

Member Data Documentation

int IMDSim::need2flip [protected]

need to convert endianism.

Definition at line 61 of file IMDSim.h.

int IMDSim::new_coords_ready [protected]

Definition at line 58 of file IMDSim.h.

Referenced by IMDSimThread::get_next_ts, IMDSimBlocking::get_next_ts, IMDSim, and next_ts_available.

int IMDSim::numcoords [protected]

Definition at line 59 of file IMDSim.h.

Referenced by IMDSimThread::get_next_ts, IMDSimBlocking::get_next_ts, and IMDSim.

int IMDSim::simstate [protected]

One of enum IMDStates.

Definition at line 60 of file IMDSim.h.

Referenced by IMDSimThread::detach, IMDSimBlocking::detach, disconnect, getSimState, IMDSim, IMDSimThread::kill, IMDSimBlocking::kill, IMDSimThread::pause, IMDSimBlocking::pause, IMDSimThread::unpause, and IMDSimBlocking::unpause.

void* IMDSim::sock [protected]

Definition at line 57 of file IMDSim.h.

Referenced by IMDSimThread::detach, IMDSimBlocking::detach, disconnect, IMDSim, isConnected, IMDSimThread::kill, IMDSimBlocking::kill, IMDSimThread::pause, IMDSimBlocking::pause, IMDSimThread::reader, IMDSimThread::send_forces, IMDSimBlocking::send_forces, IMDSimThread::set_transrate, IMDSimBlocking::set_transrate, IMDSimThread::unpause, IMDSimBlocking::unpause, and IMDSimBlocking::update.

The documentation for this class was generated from the following files: