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IMDMgr Class Reference

High level interactive MD simulation management and update management. More...

#include <IMDMgr.h>

Inheritance diagram for IMDMgr:

List of all members.

Public Methods
	IMDMgr (VMDApp *)
	~IMDMgr ()
void	set_trans_rate (int)
int	get_trans_rate () const
void	set_keep_rate (int)
int	get_keep_rate () const
void	set_copyunitcell (int)
int	get_copyunitcell () const
const char *	gethost () const
	Get the name of the remote host, or NULL if none was found. More...
int	getport () const
int	connected ()
Molecule *	get_imdmol ()
	XXX should be const Molecule *. More...
int	connect (Molecule *, const char *, int)
	Connect to interactive simulation and return whether successful. More...
int	send_forces (int, const int *, const float *)
	Send forces to remote simulation. More...
void	pause ()
void	unpause ()
void	togglepause ()
void	detach ()
void	kill ()
int	check_event ()
	check for an event, and queue it if found. Return TRUE if an event was generated. More...
int	act_on_command (int, Command *)
	update the display due to a command being executed. Return whether any action was taken on this command. Arguments are the command type, command object, and the success of the command (T or F). More...

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Detailed Description

High level interactive MD simulation management and update management.

Definition at line 31 of file IMDMgr.h.

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Constructor & Destructor Documentation

IMDMgr::IMDMgr (  VMDApp *    )

Definition at line 29 of file IMDMgr.C. References Command::MOL_DEL, NULL, and UIObject::want_command.

IMDMgr::~IMDMgr (    )

Definition at line 43 of file IMDMgr.C. References detach.

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Member Function Documentation

int IMDMgr::act_on_command (  int    type, Command *    cmd )  [virtual]

update the display due to a command being executed. Return whether any action was taken on this command. Arguments are the command type, command object, and the success of the command (T or F). Reimplemented from UIObject. Definition at line 199 of file IMDMgr.C. References detach, Command::MOL_DEL, and NULL.

int IMDMgr::check_event (  void    )  [virtual]

check for an event, and queue it if found. Return TRUE if an event was generated. Reimplemented from UIObject. Definition at line 140 of file IMDMgr.C. References Timestep::a_length, Timestep::alpha, DrawMolecule::append_frame, Timestep::b_length, Timestep::beta, Timestep::c_length, detach, IMDEnergies::Eangle, IMDEnergies::Ebond, IMDEnergies::Edihe, IMDEnergies::Eelec, IMDEnergies::Eimpr, Timestep::energy, IMDEnergies::Epot, IMDEnergies::Etot, IMDEnergies::Evdw, DrawMolecule::force_recalc, Timestep::gamma, DrawMolecule::get_last_frame, IMDSim::get_next_ts, BaseMolecule::id, IMDSim::isConnected, DrawMolItem::MOL_REGEN, BaseMolecule::nAtoms, IMDSim::next_ts_available, DrawMolecule::numframes, Timestep::pos, UIObject::runcommand, IMDEnergies::T, Timestep::timesteps, TSE_ANGLE, TSE_BOND, TSE_COUL, TSE_DIHE, TSE_HBOND, TSE_IMPR, TSE_KE, TSE_PE, TSE_TEMP, TSE_TOTAL, TSE_VDW, IMDEnergies::tstep, and IMDSim::update.

int IMDMgr::connect (  Molecule *   , const char *   , int    )

Connect to interactive simulation and return whether successful. Definition at line 50 of file IMDMgr.C. References IMDSim::isConnected, and stringdup. Referenced by VMDApp::imd_connect.

int IMDMgr::connected (    )  [inline]

Definition at line 48 of file IMDMgr.h. Referenced by py_imdconnect, py_imdconnected, py_imddetach, py_imdkill, py_imdpause, py_sendforces, and text_cmd_imd.

void IMDMgr::detach (    )

Definition at line 91 of file IMDMgr.C. References IMDSim::detach, and NULL. Referenced by act_on_command, check_event, VMDApp::imd_disconnect, py_imddetach, text_cmd_imd, and ~IMDMgr.

int IMDMgr::get_copyunitcell (    )  const [inline]

Definition at line 43 of file IMDMgr.h.

Molecule* IMDMgr::get_imdmol (    )  [inline]

XXX should be const Molecule *. Definition at line 51 of file IMDMgr.h. Referenced by VMDApp::imd_connected, and VMDApp::imd_disconnect.

int IMDMgr::get_keep_rate (    )  const [inline]

Definition at line 40 of file IMDMgr.h. Referenced by py_imdkeep.

int IMDMgr::get_trans_rate (    )  const [inline]

Definition at line 37 of file IMDMgr.h. Referenced by py_imdtransfer.

const char* IMDMgr::gethost (    )  const [inline]

Get the name of the remote host, or NULL if none was found. Definition at line 46 of file IMDMgr.h. Referenced by text_cmd_imd.

int IMDMgr::getport (    )  const [inline]

Definition at line 47 of file IMDMgr.h. Referenced by text_cmd_imd.

void IMDMgr::kill (    )

Definition at line 98 of file IMDMgr.C. References IMDSim::kill, and NULL. Referenced by py_imdkill, and text_cmd_imd.

void IMDMgr::pause (    )

Definition at line 74 of file IMDMgr.C. References IMDSim::pause. Referenced by text_cmd_imd.

int IMDMgr::send_forces (  int   , const int *   , const float *    )

Send forces to remote simulation. Definition at line 105 of file IMDMgr.C. References force, n, and IMDSim::send_forces. Referenced by VMDApp::imd_sendforces.

void IMDMgr::set_copyunitcell (  int    )

Definition at line 132 of file IMDMgr.C. Referenced by py_copyunitcell, and text_cmd_imd.

void IMDMgr::set_keep_rate (  int    )

Definition at line 126 of file IMDMgr.C. Referenced by py_imdkeep, and text_cmd_imd.

void IMDMgr::set_trans_rate (  int    )

Definition at line 119 of file IMDMgr.C. References IMDSim::set_transrate. Referenced by py_imdtransfer, and text_cmd_imd.

void IMDMgr::togglepause (    )

Definition at line 82 of file IMDMgr.C. References IMDSim::getSimState, IMDSim::IMDPAUSED, IMDSim::IMDRUNNING, IMDSim::pause, state, and IMDSim::unpause. Referenced by py_imdpause, and text_cmd_imd.

void IMDMgr::unpause (    )

Definition at line 78 of file IMDMgr.C. References IMDSim::unpause. Referenced by text_cmd_imd.

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

• IMDMgr.h
• IMDMgr.C

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